diff --git a/QA/tests/nwxc_mx_tddft_1ar/nwxc_mx_tddft_1ar.nw b/QA/tests/nwxc_mx_tddft_1ar/nwxc_mx_tddft_1ar.nw new file mode 100644 index 0000000000..39c3120733 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1ar/nwxc_mx_tddft_1ar.nw @@ -0,0 +1,940 @@ +# $Id: nwxc_nwdft_1ar.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Ar 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +Ar S + 29505.7740000 -0.0017375 + 4419.2162000 -0.0133381 + 1000.5770000 -0.0667249 + 280.0379800 -0.2298887 + 89.7120820 -0.4735744 + 30.2798780 -0.3599160 +Ar S + 59.5144060 0.0970257 + 6.3997779 -0.5933987 + 2.4314709 -0.4810805 +Ar S + 4.1875357 -0.1864000 + 0.5832562 0.6895689 +Ar S + 0.2071081 1.0000000 +Ar P + 313.0217600 0.0106753 + 73.4872310 0.0763095 + 22.8979880 0.2751270 + 7.9322148 0.5040719 + 2.7702696 0.3346271 +Ar P + 1.3318953 0.2877000 + 0.4618615 0.5447527 +Ar P + 0.1502194 1.0000000 +Ar D + 0.8500000 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch 1.00 +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch 1.00 +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch 1.00 +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_1ar/nwxc_mx_tddft_1ar.out b/QA/tests/nwxc_mx_tddft_1ar/nwxc_mx_tddft_1ar.out new file mode 100644 index 0000000000..ce7d0bd551 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1ar/nwxc_mx_tddft_1ar.out @@ -0,0 +1,29026 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_1ar.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_1ar.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Ar 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +Ar S + 29505.7740000 -0.0017375 + 4419.2162000 -0.0133381 + 1000.5770000 -0.0667249 + 280.0379800 -0.2298887 + 89.7120820 -0.4735744 + 30.2798780 -0.3599160 +Ar S + 59.5144060 0.0970257 + 6.3997779 -0.5933987 + 2.4314709 -0.4810805 +Ar S + 4.1875357 -0.1864000 + 0.5832562 0.6895689 +Ar S + 0.2071081 1.0000000 +Ar P + 313.0217600 0.0106753 + 73.4872310 0.0763095 + 22.8979880 0.2751270 + 7.9322148 0.5040719 + 2.7702696 0.3346271 +Ar P + 1.3318953 0.2877000 + 0.4618615 0.5447527 +Ar P + 0.1502194 1.0000000 +Ar D + 0.8500000 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xbnl07 hfexch 1.00 + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamb88 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamlsd hfexch 1.00 + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hcth +end +task tddft energy + +dft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + vectors input atomic + xc s12g +end +task tddft energy + +dft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Wed Mar 26 10:30:45 2014 + + compiled = Tue_Mar_25_18:03:27_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_1ar.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bq 0.0100 0.00000000 0.00000000 10.00000000 + 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 + 3 bq -0.0100 0.00000000 10.00000000 0.00000000 + 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 + 5 Ar 18.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + Ar 39.962400 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 3 5 + + + XYZ format geometry + ------------------- + 5 + geometry + bq 0.00000000 0.00000000 10.00000000 + bq 0.00000000 0.00000000 -10.00000000 + bq 0.00000000 10.00000000 0.00000000 + bq 0.00000000 -10.00000000 0.00000000 + Ar 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + Ar (Argon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.95057740E+04 -0.001738 + 1 S 4.41921620E+03 -0.013338 + 1 S 1.00057700E+03 -0.066725 + 1 S 2.80037980E+02 -0.229889 + 1 S 8.97120820E+01 -0.473574 + 1 S 3.02798780E+01 -0.359916 + + 2 S 5.95144060E+01 0.097026 + 2 S 6.39977790E+00 -0.593399 + 2 S 2.43147090E+00 -0.481081 + + 3 S 4.18753570E+00 -0.186400 + 3 S 5.83256200E-01 0.689569 + + 4 S 2.07108100E-01 1.000000 + + 5 P 3.13021760E+02 0.010675 + 5 P 7.34872310E+01 0.076310 + 5 P 2.28979880E+01 0.275127 + 5 P 7.93221480E+00 0.504072 + 5 P 2.77026960E+00 0.334627 + + 6 P 1.33189530E+00 0.287700 + 6 P 4.61861500E-01 0.544753 + + 7 P 1.50219400E-01 1.000000 + + 8 D 8.50000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727881 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -524.4337491100 -5.24D+02 1.17D-02 4.90D-01 0.3 + d= 0,ls=0.0,diis 2 -524.4402281656 -6.48D-03 6.14D-03 6.52D-03 0.3 + d= 0,ls=0.0,diis 3 -524.4403897419 -1.62D-04 2.93D-03 2.97D-03 0.3 + d= 0,ls=0.0,diis 4 -524.4407604955 -3.71D-04 1.67D-04 1.03D-05 0.4 + d= 0,ls=0.0,diis 5 -524.4407618962 -1.40D-06 2.31D-07 1.37D-11 0.4 + d= 0,ls=0.0,diis 6 -524.4407618962 -1.93D-12 1.29D-08 6.84D-14 0.5 + + + Total DFT energy = -524.440761896180 + One electron energy = -727.546115608947 + Coulomb energy = 230.865368076697 + Exchange-Corr. energy = -27.760014363930 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000124037 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.137218D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995723 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.072808D+01 Symmetry=ag + MO Center= -8.8D-14, 9.6D-14, 9.6D-14, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041348 5 Ar s 1 -0.310930 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.381417D+00 Symmetry=b1u + MO Center= 1.5D-27, -1.7D-27, 8.9D-15, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994263 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.381417D+00 Symmetry=b3u + MO Center= -8.1D-15, -1.4D-27, -1.4D-27, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994263 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.381416D+00 Symmetry=b2u + MO Center= 1.5D-27, 8.8D-15, -1.7D-27, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994263 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.289619D-01 Symmetry=ag + MO Center= -3.7D-11, 4.1D-11, 4.1D-11, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.650454 5 Ar s 4 0.462747 5 Ar s + 2 0.404366 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.304235D-01 Symmetry=b1u + MO Center= 3.9D-23, -4.4D-23, -3.8D-11, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.804380 5 Ar pz 13 0.345965 5 Ar pz + 7 -0.318359 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.304175D-01 Symmetry=b3u + MO Center= 3.4D-11, -3.5D-23, -3.5D-23, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.804388 5 Ar px 11 0.345957 5 Ar px + 5 -0.318361 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.304114D-01 Symmetry=b2u + MO Center= 3.9D-23, -3.8D-11, -4.4D-23, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.804396 5 Ar py 12 0.345948 5 Ar py + 6 -0.318363 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.250742D-01 Symmetry=b1u + MO Center= -5.1D-24, 5.8D-24, -3.3D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.208084 5 Ar pz 10 -1.071001 5 Ar pz + 7 0.303314 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.250899D-01 Symmetry=b3u + MO Center= 3.0D-12, 4.7D-24, 4.7D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.208086 5 Ar px 8 -1.070995 5 Ar px + 5 0.303312 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.251056D-01 Symmetry=b2u + MO Center= -5.1D-24, -3.3D-12, 5.8D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.208089 5 Ar py 9 -1.070989 5 Ar py + 6 0.303310 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.279256D-01 Symmetry=ag + MO Center= -1.3D-26, 9.7D-27, 8.7D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.954913 5 Ar s 3 -1.336068 5 Ar s + 14 -0.255494 5 Ar dxx 17 -0.255497 5 Ar dyy + 19 -0.255491 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.055695D-01 Symmetry=ag + MO Center= 3.4D-27, -1.8D-27, 1.4D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.055699D-01 Symmetry=b2g + MO Center= 9.9D-39, 5.7D-42, 1.2D-50, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.055725D-01 Symmetry=b3g + MO Center= -6.6D-42, -1.6D-38, -1.1D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.055751D-01 Symmetry=b1g + MO Center= 2.6D-39, 1.1D-38, 5.9D-42, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.055756D-01 Symmetry=ag + MO Center= -4.0D-27, -2.4D-27, 2.4D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258821 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.180570D+00 Symmetry=ag + MO Center= -6.8D-27, -1.4D-28, -1.8D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.825531 5 Ar s 14 -2.025082 5 Ar dxx + 17 -2.025083 5 Ar dyy 19 -2.025082 5 Ar dzz + 4 0.915113 5 Ar s 2 0.682715 5 Ar s + 1 -0.198954 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.835783 -4.417891 -4.417891 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.835741 -4.417870 -4.417870 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.835825 -4.417913 -4.417913 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.330 0.425 20.558 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 0.1 + 2 2 0 0.13E-01 0.47E-02 0.1 + 3 3 0 0.13E-03 0.15E-03 0.1 + 4 4 0 0.13E-03 0.86E-13 0.1 + 5 5 0 0.12E-03 0.17E-09 0.1 + 6 6 0 0.12E-03 0.15E-12 0.1 + 7 7 1 0.14E-06 0.15E-08 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -524.440761896180 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.755507320 a.u. 20.5584 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00293 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70546 + Occ. 9 b2u --- Virt. 10 b1u 0.70875 + + Target root = 1 + Target symmetry = none + Ground state energy = -524.440761896180 + Excitation energy = 0.755507319786 + Excited state energy = -523.685254576393 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.330 0.425 20.558 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 0.1 + 2 2 0 0.12E-01 0.14E-01 0.1 + 3 3 1 0.60E-04 0.13E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -524.440761896180 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.728163509 a.u. 19.8143 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70637 + Occ. 9 b2u --- Virt. 10 b1u -0.70749 + + Target root = 1 + Target symmetry = none + Ground state energy = -524.440761896180 + Excitation energy = 0.728163508502 + Excited state energy = -523.712598387678 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727881 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.7152632762 -5.27D+02 6.85D-03 2.00D-01 2.2 + d= 0,ls=0.0,diis 2 -526.7187341667 -3.47D-03 1.75D-03 1.05D-03 2.3 + d= 0,ls=0.0,diis 3 -526.7187548191 -2.07D-05 8.61D-04 2.09D-04 2.4 + d= 0,ls=0.0,diis 4 -526.7187800589 -2.52D-05 1.26D-04 5.83D-06 2.4 + d= 0,ls=0.0,diis 5 -526.7187808479 -7.89D-07 6.21D-08 1.20D-12 2.5 + + + Total DFT energy = -526.718780847932 + One electron energy = -727.862046493341 + Coulomb energy = 231.212492746783 + Exchange-Corr. energy = -30.069227101374 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000120543 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142304D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996273 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.079399D+01 Symmetry=ag + MO Center= -3.9D-13, 4.3D-13, 4.3D-13, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044556 5 Ar s 1 -0.310789 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.419804D+00 Symmetry=b1u + MO Center= -8.5D-26, 9.6D-26, -1.3D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995156 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.419803D+00 Symmetry=b3u + MO Center= 1.2D-13, 7.7D-26, 7.7D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995156 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.419803D+00 Symmetry=b2u + MO Center= -8.5D-26, -1.3D-13, 9.6D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995156 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.418257D-01 Symmetry=ag + MO Center= 2.5D-27, -2.8D-27, -2.8D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.653019 5 Ar s 4 0.454230 5 Ar s + 2 0.401193 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.384656D-01 Symmetry=b1u + MO Center= 1.6D-23, -1.8D-23, 8.6D-13, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.808759 5 Ar pz 13 0.341039 5 Ar pz + 7 -0.318046 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.384596D-01 Symmetry=b3u + MO Center= -7.8D-13, -1.5D-23, -1.5D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.808767 5 Ar px 11 0.341030 5 Ar px + 5 -0.318049 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.384536D-01 Symmetry=b2u + MO Center= 1.6D-23, 8.6D-13, -1.8D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.808775 5 Ar py 12 0.341021 5 Ar py + 6 -0.318051 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.213666D-01 Symmetry=b1u + MO Center= -5.3D-24, 6.0D-24, -1.2D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209486 5 Ar pz 10 -1.067735 5 Ar pz + 7 0.300702 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.213824D-01 Symmetry=b3u + MO Center= 1.1D-12, 4.8D-24, 4.8D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209488 5 Ar px 8 -1.067729 5 Ar px + 5 0.300700 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.213981D-01 Symmetry=b2u + MO Center= -5.3D-24, -1.2D-12, 6.0D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209491 5 Ar py 9 -1.067723 5 Ar py + 6 0.300698 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.248622D-01 Symmetry=ag + MO Center= -7.6D-38, 9.8D-27, 8.5D-38, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956895 5 Ar s 3 -1.332878 5 Ar s + 14 -0.255807 5 Ar dxx 17 -0.255810 5 Ar dyy + 19 -0.255804 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.954601D-01 Symmetry=ag + MO Center= -4.4D-29, -3.7D-43, 5.9D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.954605D-01 Symmetry=b2g + MO Center= -2.0D-39, -2.6D-40, -5.7D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.954631D-01 Symmetry=b3g + MO Center= -3.1D-40, -4.9D-39, -8.6D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.954657D-01 Symmetry=b1g + MO Center= 7.6D-38, -2.5D-39, 2.6D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.954661D-01 Symmetry=ag + MO Center= 3.2D-28, 2.8D-28, 1.2D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.174045D+00 Symmetry=ag + MO Center= -5.5D-27, -9.6D-28, -3.8D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.826202 5 Ar s 14 -2.025024 5 Ar dxx + 17 -2.025024 5 Ar dyy 19 -2.025023 5 Ar dzz + 4 0.915142 5 Ar s 2 0.679745 5 Ar s + 1 -0.197445 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.773807 -4.386904 -4.386904 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.773765 -4.386883 -4.386883 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.773849 -4.386925 -4.386925 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.338 0.421 20.676 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.2 + 2 2 0 0.92E-02 0.14E-02 0.2 + 3 3 1 0.69E-04 0.71E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.718780847932 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.759841787 a.u. 20.6764 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00003 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00004 YZ -0.00984 ZZ -0.00003 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70153 + Occ. 9 b2u --- Virt. 10 b1u 0.71264 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.718780847932 + Excitation energy = 0.759841786556 + Excited state energy = -525.958939061376 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.338 0.421 20.676 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.2 + 2 2 0 0.15E-01 0.17E-01 0.2 + 3 3 1 0.10E-03 0.23E-03 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.718780847932 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.725614095 a.u. 19.7450 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70634 + Occ. 9 b2u --- Virt. 10 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.718780847932 + Excitation energy = 0.725614095005 + Excited state energy = -525.993166752927 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727881 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.4161343630 -5.26D+02 5.11D-03 1.15D-01 4.2 + d= 0,ls=0.0,diis 2 -526.4179716214 -1.84D-03 1.16D-03 4.31D-04 4.5 + d= 0,ls=0.0,diis 3 -526.4186754825 -7.04D-04 6.41D-04 1.49D-04 4.8 + d= 0,ls=0.0,diis 4 -526.4186976190 -2.21D-05 1.21D-04 1.45D-06 5.1 + d= 0,ls=0.0,diis 5 -526.4186978057 -1.87D-07 3.53D-05 2.95D-07 5.4 + d= 0,ls=0.0,diis 6 -526.4186978551 -4.94D-08 1.75D-06 6.81D-10 5.7 + + + Total DFT energy = -526.418697855100 + One electron energy = -727.882870563112 + Coulomb energy = 231.240053847467 + Exchange-Corr. energy = -29.775881139455 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000120239 + + Total iterative time = 1.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.149877D+02 Symmetry=ag + MO Center= -1.1D-15, 1.3D-15, 1.3D-15, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996241 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.107995D+01 Symmetry=ag + MO Center= -1.4D-12, 1.5D-12, 1.5D-12, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046784 5 Ar s 1 -0.311678 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.627294D+00 Symmetry=b1u + MO Center= -8.1D-25, 9.2D-25, -1.3D-12, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995806 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.627293D+00 Symmetry=b3u + MO Center= 1.1D-12, 7.4D-25, 7.4D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995806 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.627293D+00 Symmetry=b2u + MO Center= -8.1D-25, -1.3D-12, 9.2D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995806 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.237223D-01 Symmetry=ag + MO Center= -1.2D-10, 1.3D-10, 1.3D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.638729 5 Ar s 4 0.454337 5 Ar s + 2 0.396848 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.840043D-01 Symmetry=b1u + MO Center= 3.6D-22, -4.1D-22, -1.2D-10, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.809133 5 Ar pz 13 0.340631 5 Ar pz + 7 -0.316992 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.839985D-01 Symmetry=b3u + MO Center= 1.1D-10, -3.3D-22, -3.3D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.809140 5 Ar px 11 0.340622 5 Ar px + 5 -0.316995 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.839928D-01 Symmetry=b2u + MO Center= 3.6D-22, -1.2D-10, -4.1D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.809148 5 Ar py 12 0.340614 5 Ar py + 6 -0.316997 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.660695D-01 Symmetry=b1u + MO Center= -4.0D-23, 4.5D-23, -8.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209601 5 Ar pz 10 -1.067476 5 Ar pz + 7 0.299664 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.660849D-01 Symmetry=b3u + MO Center= 7.8D-12, 3.6D-23, 3.6D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209604 5 Ar px 8 -1.067470 5 Ar px + 5 0.299662 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.661004D-01 Symmetry=b2u + MO Center= -4.0D-23, -8.6D-12, 4.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209606 5 Ar py 9 -1.067464 5 Ar py + 6 0.299660 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.751065D-01 Symmetry=ag + MO Center= -4.1D-26, -2.0D-26, 6.1D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959714 5 Ar s 3 -1.319090 5 Ar s + 14 -0.263634 5 Ar dxx 17 -0.263638 5 Ar dyy + 19 -0.263631 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.577607D-01 Symmetry=ag + MO Center= -5.8D-27, -2.5D-28, -6.1D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.577611D-01 Symmetry=b2g + MO Center= 1.7D-37, 7.2D-41, -8.9D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.577636D-01 Symmetry=b3g + MO Center= 7.5D-41, -1.1D-37, -2.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.577662D-01 Symmetry=b1g + MO Center= 1.4D-37, -1.4D-37, -1.8D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.577666D-01 Symmetry=ag + MO Center= -3.7D-27, 1.3D-26, 1.2D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.289821D+00 Symmetry=ag + MO Center= -1.9D-26, 1.2D-26, 3.0D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.833336 5 Ar s 14 -2.023983 5 Ar dxx + 17 -2.023983 5 Ar dyy 19 -2.023982 5 Ar dzz + 4 0.909035 5 Ar s 2 0.678877 5 Ar s + 1 -0.197414 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.773577 -4.386788 -4.386788 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.773536 -4.386768 -4.386768 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.773618 -4.386809 -4.386809 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.384 0.466 23.131 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.92E-02 0.10+100 0.6 + 2 2 0 0.52E-02 0.11E-03 0.6 + 3 3 0 0.86E-02 0.12E-02 0.6 + 4 4 1 0.45E-05 0.79E-05 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.418697855100 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.777264136 a.u. 21.1504 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01018 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70132 + Occ. 9 b2u --- Virt. 10 b1u -0.71285 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.418697855100 + Excitation energy = 0.777264136144 + Excited state energy = -525.641433718956 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.384 0.466 23.131 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 0.6 + 2 2 0 0.39E-01 0.16E-01 0.6 + 3 3 0 0.19E-02 0.18E-02 0.6 + 4 4 1 0.22E-05 0.38E-06 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.418697855100 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.742345091 a.u. 20.2002 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70620 + Occ. 9 b2u --- Virt. 10 b1u -0.70708 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.418697855100 + Excitation energy = 0.742345091161 + Excited state energy = -525.676352763939 + + + Task times cpu: 6.9s wall: 6.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 10.8 + Time prior to 1st pass: 10.8 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727881 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.4684590324 -5.26D+02 5.14D-03 1.08D-01 11.1 + d= 0,ls=0.0,diis 2 -526.4702250586 -1.77D-03 1.40D-03 5.26D-04 11.4 + d= 0,ls=0.0,diis 3 -526.4709253072 -7.00D-04 7.25D-04 1.96D-04 11.7 + d= 0,ls=0.0,diis 4 -526.4709537195 -2.84D-05 1.23D-04 1.43D-06 12.0 + d= 0,ls=0.0,diis 5 -526.4709539151 -1.96D-07 3.62D-05 3.10D-07 12.3 + d= 0,ls=0.0,diis 6 -526.4709539673 -5.22D-08 1.79D-06 7.12D-10 12.6 + + + Total DFT energy = -526.470953967294 + One electron energy = -727.861404649832 + Coulomb energy = 231.217375515141 + Exchange-Corr. energy = -29.826924832602 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000120706 + + Total iterative time = 1.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.150724D+02 Symmetry=ag + MO Center= -1.6D-15, 1.7D-15, 1.7D-15, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996267 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.110299D+01 Symmetry=ag + MO Center= -1.5D-12, 1.6D-12, 1.6D-12, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046939 5 Ar s 1 -0.311681 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.642735D+00 Symmetry=b1u + MO Center= -8.4D-25, 9.5D-25, -1.3D-12, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995826 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.642735D+00 Symmetry=b3u + MO Center= 1.2D-12, 7.7D-25, 7.7D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995826 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.642734D+00 Symmetry=b2u + MO Center= -8.4D-25, -1.3D-12, 9.5D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995826 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.302238D-01 Symmetry=ag + MO Center= -1.1D-10, 1.2D-10, 1.2D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.638427 5 Ar s 4 0.454377 5 Ar s + 2 0.396658 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.875432D-01 Symmetry=b1u + MO Center= 3.4D-22, -3.9D-22, -1.2D-10, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.808542 5 Ar pz 13 0.341301 5 Ar pz + 7 -0.316789 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.875374D-01 Symmetry=b3u + MO Center= 1.1D-10, -3.1D-22, -3.1D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.808549 5 Ar px 11 0.341292 5 Ar px + 5 -0.316791 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.875317D-01 Symmetry=b2u + MO Center= 3.4D-22, -1.2D-10, -3.9D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.808557 5 Ar py 12 0.341284 5 Ar py + 6 -0.316793 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.681990D-01 Symmetry=b1u + MO Center= -4.0D-23, 4.5D-23, -8.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209412 5 Ar pz 10 -1.067924 5 Ar pz + 7 0.299811 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.682144D-01 Symmetry=b3u + MO Center= 7.8D-12, 3.6D-23, 3.6D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209415 5 Ar px 8 -1.067918 5 Ar px + 5 0.299808 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.682298D-01 Symmetry=b2u + MO Center= -4.0D-23, -8.6D-12, 4.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209417 5 Ar py 9 -1.067912 5 Ar py + 6 0.299806 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.780866D-01 Symmetry=ag + MO Center= -5.2D-26, -1.1D-25, -3.4D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960076 5 Ar s 3 -1.317500 5 Ar s + 14 -0.264491 5 Ar dxx 17 -0.264494 5 Ar dyy + 19 -0.264488 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.630734D-01 Symmetry=ag + MO Center= 7.3D-27, 1.8D-28, -6.8D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.630738D-01 Symmetry=b2g + MO Center= -1.1D-37, 3.0D-40, -7.1D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.630764D-01 Symmetry=b3g + MO Center= -6.6D-41, -3.6D-38, -2.4D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.630789D-01 Symmetry=b1g + MO Center= 2.2D-37, -3.1D-38, -3.5D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.630793D-01 Symmetry=ag + MO Center= 6.6D-27, 1.0D-26, -1.2D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.298148D+00 Symmetry=ag + MO Center= -3.9D-26, -3.7D-27, 3.9D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.833928 5 Ar s 14 -2.023869 5 Ar dxx + 17 -2.023870 5 Ar dyy 19 -2.023869 5 Ar dzz + 4 0.908234 5 Ar s 2 0.678751 5 Ar s + 1 -0.197376 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.780581 -4.390290 -4.390290 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.780540 -4.390270 -4.390270 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.780622 -4.390311 -4.390311 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.388 0.468 23.286 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.89E-02 0.10+100 0.6 + 2 2 0 0.63E-02 0.12E-03 0.6 + 3 3 0 0.96E-02 0.13E-02 0.6 + 4 4 1 0.60E-05 0.10E-04 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.470953967294 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.777038973 a.u. 21.1443 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00936 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70178 + Occ. 9 b2u --- Virt. 10 b1u -0.71239 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.470953967294 + Excitation energy = 0.777038973318 + Excited state energy = -525.693914993976 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.388 0.468 23.286 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 0.6 + 2 2 0 0.43E-01 0.16E-01 0.6 + 3 3 0 0.23E-02 0.22E-02 0.6 + 4 4 1 0.27E-05 0.54E-06 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.470953967294 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.742243803 a.u. 20.1975 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70618 + Occ. 9 b2u --- Virt. 10 b1u -0.70706 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.470953967294 + Excitation energy = 0.742243803493 + Excited state energy = -525.728710163801 + + + Task times cpu: 6.9s wall: 7.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 17.7 + Time prior to 1st pass: 17.7 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727881 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.7229895578 -5.27D+02 6.95D-03 2.02D-01 17.9 + d= 0,ls=0.0,diis 2 -526.7265215864 -3.53D-03 1.84D-03 1.09D-03 18.0 + d= 0,ls=0.0,diis 3 -526.7265424148 -2.08D-05 9.07D-04 2.37D-04 18.1 + d= 0,ls=0.0,diis 4 -526.7265710667 -2.87D-05 1.28D-04 5.97D-06 18.2 + d= 0,ls=0.0,diis 5 -526.7265718759 -8.09D-07 8.65D-08 2.51D-12 18.3 + + + Total DFT energy = -526.726571875863 + One electron energy = -727.857822994201 + Coulomb energy = 231.207860188679 + Exchange-Corr. energy = -30.076609070341 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000120709 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142349D+02 Symmetry=ag + MO Center= -1.7D-15, 1.8D-15, 1.8D-15, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996274 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.079488D+01 Symmetry=ag + MO Center= -1.7D-12, 1.8D-12, 1.8D-12, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044502 5 Ar s 1 -0.310770 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.421274D+00 Symmetry=b1u + MO Center= -9.8D-25, 1.1D-24, -1.6D-12, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995149 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.421273D+00 Symmetry=b3u + MO Center= 1.4D-12, 8.9D-25, 8.9D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995149 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.421272D+00 Symmetry=b2u + MO Center= -9.8D-25, -1.6D-12, 1.1D-24, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995149 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.421281D-01 Symmetry=ag + MO Center= -1.2D-10, 1.4D-10, 1.4D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.654037 5 Ar s 4 0.453847 5 Ar s + 2 0.401350 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.388236D-01 Symmetry=b1u + MO Center= 3.9D-22, -4.4D-22, -1.3D-10, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.808548 5 Ar pz 13 0.341277 5 Ar pz + 7 -0.317999 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.388177D-01 Symmetry=b3u + MO Center= 1.2D-10, -3.5D-22, -3.5D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.808556 5 Ar px 11 0.341268 5 Ar px + 5 -0.318001 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.388117D-01 Symmetry=b2u + MO Center= 3.9D-22, -1.3D-10, -4.4D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.808564 5 Ar py 12 0.341260 5 Ar py + 6 -0.318003 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.191974D-01 Symmetry=b1u + MO Center= -4.1D-23, 4.7D-23, -8.8D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209418 5 Ar pz 10 -1.067895 5 Ar pz + 7 0.300778 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.192131D-01 Symmetry=b3u + MO Center= 8.0D-12, 3.8D-23, 3.8D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209421 5 Ar px 8 -1.067889 5 Ar px + 5 0.300776 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.192287D-01 Symmetry=b2u + MO Center= -4.1D-23, -8.8D-12, 4.7D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209423 5 Ar py 9 -1.067883 5 Ar py + 6 0.300773 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.246005D-01 Symmetry=ag + MO Center= 5.3D-26, 7.1D-28, 1.6D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956904 5 Ar s 3 -1.333182 5 Ar s + 14 -0.255551 5 Ar dxx 17 -0.255554 5 Ar dyy + 19 -0.255548 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.952323D-01 Symmetry=ag + MO Center= -1.5D-27, 3.2D-27, -1.2D-26, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.952327D-01 Symmetry=b2g + MO Center= -2.0D-38, 1.8D-40, -4.7D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.952353D-01 Symmetry=b3g + MO Center= -1.3D-40, 1.8D-39, -1.2D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.952379D-01 Symmetry=b1g + MO Center= 1.1D-37, -1.0D-37, -4.2D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.952383D-01 Symmetry=ag + MO Center= 9.3D-27, 1.2D-26, -6.9D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.172566D+00 Symmetry=ag + MO Center= 4.1D-27, 1.4D-26, 3.7D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.825923 5 Ar s 14 -2.025057 5 Ar dxx + 17 -2.025057 5 Ar dyy 19 -2.025056 5 Ar dzz + 4 0.915312 5 Ar s 2 0.679733 5 Ar s + 1 -0.197434 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.775546 -4.387773 -4.387773 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.775504 -4.387752 -4.387752 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.775588 -4.387794 -4.387794 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.339 0.419 20.626 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.2 + 2 2 0 0.95E-02 0.24E-02 0.2 + 3 3 1 0.72E-04 0.75E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.726571875863 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.758030614 a.u. 20.6271 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00005 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00005 YZ -0.00576 ZZ -0.00005 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70384 + Occ. 9 b2u --- Virt. 10 b1u 0.71036 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.726571875863 + Excitation energy = 0.758030613844 + Excited state energy = -525.968541262018 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.339 0.419 20.626 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.2 + 2 2 0 0.15E-01 0.16E-01 0.2 + 3 3 1 0.99E-04 0.23E-03 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.726571875863 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.725730065 a.u. 19.7481 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70632 + Occ. 9 b2u --- Virt. 10 b1u -0.70727 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.726571875863 + Excitation energy = 0.725730064775 + Excited state energy = -526.000841811088 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 19.7 + Time prior to 1st pass: 19.7 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727881 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.6863288067 -5.27D+02 7.16D-03 2.07D-01 19.9 + d= 0,ls=0.0,diis 2 -526.6899485722 -3.62D-03 2.16D-03 1.28D-03 20.0 + d= 0,ls=0.0,diis 3 -526.6899724782 -2.39D-05 1.07D-03 3.44D-04 20.0 + d= 0,ls=0.0,diis 4 -526.6900147857 -4.23D-05 1.27D-04 5.93D-06 20.1 + d= 0,ls=0.0,diis 5 -526.6900155931 -8.07D-07 1.06D-07 3.92D-12 20.2 + + + Total DFT energy = -526.690015593098 + One electron energy = -727.839441426111 + Coulomb energy = 231.187913310175 + Exchange-Corr. energy = -30.038487477161 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000121124 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142295D+02 Symmetry=ag + MO Center= -1.2D-15, 1.3D-15, 1.3D-15, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996265 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.079496D+01 Symmetry=ag + MO Center= -1.5D-12, 1.7D-12, 1.7D-12, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044420 5 Ar s 1 -0.310762 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.422049D+00 Symmetry=b1u + MO Center= -8.2D-25, 9.3D-25, -1.4D-12, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995129 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.422048D+00 Symmetry=b3u + MO Center= 1.3D-12, 7.5D-25, 7.5D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995129 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.422048D+00 Symmetry=b2u + MO Center= -8.2D-25, -1.4D-12, 9.3D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995129 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.423878D-01 Symmetry=ag + MO Center= -1.2D-10, 1.3D-10, 1.3D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.654899 5 Ar s 4 0.453394 5 Ar s + 2 0.401502 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.391914D-01 Symmetry=b1u + MO Center= 3.1D-22, -3.5D-22, -1.2D-10, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.808023 5 Ar pz 13 0.341872 5 Ar pz + 7 -0.317884 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.391854D-01 Symmetry=b3u + MO Center= 1.1D-10, -2.8D-22, -2.8D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.808031 5 Ar px 11 0.341863 5 Ar px + 5 -0.317887 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.391794D-01 Symmetry=b2u + MO Center= 3.1D-22, -1.2D-10, -3.5D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.808038 5 Ar py 12 0.341854 5 Ar py + 6 -0.317889 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.161273D-01 Symmetry=b1u + MO Center= -3.4D-23, 3.9D-23, -8.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209250 5 Ar pz 10 -1.068292 5 Ar pz + 7 0.300965 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.161429D-01 Symmetry=b3u + MO Center= 7.9D-12, 3.1D-23, 3.1D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209253 5 Ar px 8 -1.068286 5 Ar px + 5 0.300963 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.161584D-01 Symmetry=b2u + MO Center= -3.4D-23, -8.6D-12, 3.9D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209255 5 Ar py 9 -1.068280 5 Ar py + 6 0.300961 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.243970D-01 Symmetry=ag + MO Center= -1.1D-26, 1.4D-25, 2.6D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956955 5 Ar s 3 -1.333327 5 Ar s + 14 -0.255373 5 Ar dxx 17 -0.255376 5 Ar dyy + 19 -0.255370 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.949220D-01 Symmetry=ag + MO Center= -5.8D-27, 4.8D-27, 2.0D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.949225D-01 Symmetry=b2g + MO Center= -2.8D-37, 6.9D-40, 1.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.949250D-01 Symmetry=b3g + MO Center= 8.7D-49, 3.3D-37, 3.0D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.949276D-01 Symmetry=b1g + MO Center= -1.9D-37, 2.3D-37, -6.9D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.949280D-01 Symmetry=ag + MO Center= 1.5D-26, 6.3D-27, -3.4D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.171357D+00 Symmetry=ag + MO Center= -3.0D-27, 2.2D-27, -2.0D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.825726 5 Ar s 14 -2.025080 5 Ar dxx + 17 -2.025080 5 Ar dyy 19 -2.025079 5 Ar dzz + 4 0.915427 5 Ar s 2 0.679770 5 Ar s + 1 -0.197449 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.780943 -4.390471 -4.390471 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.780901 -4.390450 -4.390450 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.780985 -4.390492 -4.390492 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.339 0.416 20.553 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.98E-02 0.36E-02 0.2 + 3 3 1 0.76E-04 0.79E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.690015593098 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.755328188 a.u. 20.5535 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00007 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00007 YZ -0.00370 ZZ -0.00006 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70501 + Occ. 9 b2u --- Virt. 10 b1u 0.70920 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.690015593098 + Excitation energy = 0.755328188086 + Excited state energy = -525.934687405013 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.339 0.416 20.553 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.2 + 2 2 0 0.15E-01 0.15E-01 0.2 + 3 3 1 0.99E-04 0.23E-03 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.690015593098 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.725584922 a.u. 19.7442 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70629 + Occ. 9 b2u --- Virt. 10 b1u -0.70731 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.690015593098 + Excitation energy = 0.725584922492 + Excited state energy = -525.964430670606 + + + Task times cpu: 1.9s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 21.5 + Time prior to 1st pass: 21.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860825 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -524.7514932246 -5.25D+02 1.10D-02 4.88D-01 21.7 + d= 0,ls=0.0,diis 2 -524.7583749706 -6.88D-03 1.93D-03 1.25D-03 21.8 + d= 0,ls=0.0,diis 3 -524.7584544082 -7.94D-05 5.23D-04 1.08D-04 21.8 + d= 0,ls=0.0,diis 4 -524.7584648535 -1.04D-05 6.45D-05 1.08D-06 21.9 + d= 0,ls=0.0,diis 5 -524.7584650118 -1.58D-07 6.89D-06 1.34D-08 22.0 + + + Total DFT energy = -524.758465011798 + One electron energy = -727.677471023171 + Coulomb energy = 231.007156384647 + Exchange-Corr. energy = -28.088150373274 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000117813 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.139962D+02 Symmetry=ag + MO Center= 1.0D-17, -1.1D-17, -1.1D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995717 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.101101D+01 Symmetry=ag + MO Center= -6.3D-15, 7.0D-15, 7.0D-15, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041005 5 Ar s 1 -0.310877 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.656323D+00 Symmetry=b1u + MO Center= 3.3D-28, -3.7D-28, 1.0D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994286 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.656322D+00 Symmetry=b3u + MO Center= -9.2D-15, -3.0D-28, -3.0D-28, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994286 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.656321D+00 Symmetry=b2u + MO Center= 3.3D-28, 1.0D-14, -3.8D-28, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994286 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.105393D+00 Symmetry=ag + MO Center= 2.4D-28, -2.6D-28, -2.6D-28, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.627336 5 Ar s 4 0.488119 5 Ar s + 2 0.404023 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-5.351148D-01 Symmetry=b1u + MO Center= 4.4D-26, -5.0D-26, 5.0D-14, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.812313 5 Ar pz 13 0.336982 5 Ar pz + 7 -0.320609 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-5.351094D-01 Symmetry=b3u + MO Center= -4.6D-14, -4.0D-26, -4.0D-26, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.812321 5 Ar px 11 0.336974 5 Ar px + 5 -0.320611 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-5.351041D-01 Symmetry=b2u + MO Center= 4.3D-26, 5.0D-14, -5.0D-26, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812328 5 Ar py 12 0.336965 5 Ar py + 6 -0.320614 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.690062D-01 Symmetry=b1u + MO Center= -1.5D-26, 1.7D-26, -6.7D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210620 5 Ar pz 10 -1.064997 5 Ar pz + 7 0.300861 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.690214D-01 Symmetry=b3u + MO Center= 6.1D-14, 1.3D-26, 1.3D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.210623 5 Ar px 8 -1.064991 5 Ar px + 5 0.300858 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.690366D-01 Symmetry=b2u + MO Center= -1.5D-26, -6.7D-14, 1.7D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.210625 5 Ar py 9 -1.064986 5 Ar py + 6 0.300856 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.930740D-01 Symmetry=ag + MO Center= 2.2D-28, -1.2D-28, -2.1D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.953533 5 Ar s 3 -1.323365 5 Ar s + 14 -0.266782 5 Ar dxx 17 -0.266785 5 Ar dyy + 19 -0.266780 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.110093D+00 Symmetry=ag + MO Center= 1.7D-29, -5.5D-30, -1.4D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.110094D+00 Symmetry=b2g + MO Center= -8.3D-42, -4.4D-44, 1.3D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.110096D+00 Symmetry=b3g + MO Center= -9.3D-44, -5.1D-42, -6.1D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.110099D+00 Symmetry=b1g + MO Center= 2.8D-41, 4.3D-43, 2.0D-44, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.110099D+00 Symmetry=ag + MO Center= 1.1D-29, 7.1D-30, -2.4D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258821 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.417981D+00 Symmetry=ag + MO Center= -1.6D-28, 1.1D-28, 4.3D-28, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.833798 5 Ar s 14 -2.023626 5 Ar dxx + 17 -2.023627 5 Ar dyy 19 -2.023626 5 Ar dzz + 4 0.904824 5 Ar s 2 0.683422 5 Ar s + 1 -0.199628 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.778410 -4.389205 -4.389205 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.778370 -4.389185 -4.389185 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.778450 -4.389225 -4.389225 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26213844 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.535 0.569 30.044 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.3 + 2 2 0 0.16E-01 0.44E-03 0.3 + 3 3 0 0.64E-01 0.43E-02 0.3 + 4 4 1 0.90E-04 0.47E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -524.758465011798 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.786633092 a.u. 21.4054 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00257 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70563 + Occ. 9 b2u --- Virt. 10 b1u -0.70858 + + Target root = 1 + Target symmetry = none + Ground state energy = -524.758465011798 + Excitation energy = 0.786633092268 + Excited state energy = -523.971831919531 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.535 0.569 30.044 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.3 + 2 2 0 0.40E-01 0.34E-02 0.3 + 3 3 0 0.27E-01 0.10E-01 0.3 + 4 4 1 0.32E-04 0.72E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -524.758465011798 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.760098512 a.u. 20.6833 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70620 + Occ. 9 b2u --- Virt. 10 b1u -0.70736 + + Target root = 1 + Target symmetry = none + Ground state energy = -524.758465011798 + Excitation energy = 0.760098512279 + Excited state energy = -523.998366499519 + + + Task times cpu: 2.6s wall: 2.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 24.2 + Time prior to 1st pass: 24.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860825 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.6078638259 -5.27D+02 5.56D-03 1.38D-01 24.3 + d= 0,ls=0.0,diis 2 -526.6102033471 -2.34D-03 1.19D-03 4.30D-04 24.5 + d= 0,ls=0.0,diis 3 -526.6102232793 -1.99D-05 4.02D-04 5.20D-05 24.6 + d= 0,ls=0.0,diis 4 -526.6102292019 -5.92D-06 4.71D-05 8.83D-07 24.7 + d= 0,ls=0.0,diis 5 -526.6102293037 -1.02D-07 4.23D-07 5.28D-11 24.8 + + + Total DFT energy = -526.610229303659 + One electron energy = -727.871756568570 + Coulomb energy = 231.226461368983 + Exchange-Corr. energy = -29.964934104072 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000119720 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.151373D+02 Symmetry=ag + MO Center= 6.8D-17, -7.5D-17, -7.4D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996274 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.116604D+01 Symmetry=ag + MO Center= -4.8D-14, 5.3D-14, 5.3D-14, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045903 5 Ar s 1 -0.311324 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.721631D+00 Symmetry=b1u + MO Center= 1.6D-26, -1.9D-26, 6.2D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995656 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.721631D+00 Symmetry=b3u + MO Center= -5.7D-14, -1.5D-26, -1.5D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995656 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.721630D+00 Symmetry=b2u + MO Center= 1.6D-26, 6.2D-14, -1.9D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995656 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.011335D+00 Symmetry=ag + MO Center= -4.4D-11, 4.8D-11, 4.8D-11, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643832 5 Ar s 4 0.465075 5 Ar s + 2 0.399497 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.580700D-01 Symmetry=b1u + MO Center= 6.3D-23, -7.1D-23, -4.5D-11, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.809837 5 Ar pz 13 0.339830 5 Ar pz + 7 -0.317441 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.580644D-01 Symmetry=b3u + MO Center= 4.1D-11, -5.7D-23, -5.7D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.809844 5 Ar px 11 0.339821 5 Ar px + 5 -0.317443 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.580589D-01 Symmetry=b2u + MO Center= 6.3D-23, -4.5D-11, -7.1D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.809852 5 Ar py 12 0.339812 5 Ar py + 6 -0.317445 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.137335D-01 Symmetry=b1u + MO Center= -7.6D-24, 8.6D-24, -3.8D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209826 5 Ar pz 10 -1.066937 5 Ar pz + 7 0.299685 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.137489D-01 Symmetry=b3u + MO Center= 3.4D-12, 7.0D-24, 7.0D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209829 5 Ar px 8 -1.066931 5 Ar px + 5 0.299683 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.137643D-01 Symmetry=b2u + MO Center= -7.6D-24, -3.8D-12, 8.6D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209831 5 Ar py 9 -1.066925 5 Ar py + 6 0.299680 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.251528D-01 Symmetry=ag + MO Center= -1.5D-26, 2.7D-27, 4.6D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957894 5 Ar s 3 -1.321327 5 Ar s + 14 -0.263891 5 Ar dxx 17 -0.263894 5 Ar dyy + 19 -0.263888 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.030204D+00 Symmetry=ag + MO Center= 3.0D-27, 5.9D-28, 2.3D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.030204D+00 Symmetry=b2g + MO Center= -3.5D-38, -7.1D-42, -2.7D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.030207D+00 Symmetry=b3g + MO Center= 1.0D-40, 4.3D-38, -4.5D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.030209D+00 Symmetry=b1g + MO Center= 4.5D-38, -1.5D-38, 9.2D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.030209D+00 Symmetry=ag + MO Center= -1.2D-27, -1.1D-27, 6.1D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.346570D+00 Symmetry=ag + MO Center= -9.6D-27, 8.0D-28, 3.4D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.831735 5 Ar s 14 -2.023975 5 Ar dxx + 17 -2.023975 5 Ar dyy 19 -2.023974 5 Ar dzz + 4 0.907527 5 Ar s 2 0.678678 5 Ar s + 1 -0.197383 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.775505 -4.387753 -4.387753 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.775464 -4.387732 -4.387732 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.775546 -4.387773 -4.387773 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26213844 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.458 0.514 26.444 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.3 + 2 2 0 0.98E-02 0.18E-03 0.3 + 3 3 0 0.41E-01 0.24E-02 0.3 + 4 4 1 0.72E-04 0.20E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.610229303659 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.777037471 a.u. 21.1443 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00495 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70429 + Occ. 9 b2u --- Virt. 10 b1u 0.70992 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.610229303659 + Excitation energy = 0.777037470706 + Excited state energy = -525.833191832953 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.458 0.514 26.444 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.30E-01 0.10+100 0.3 + 2 2 0 0.58E-01 0.78E-02 0.3 + 3 3 0 0.11E-01 0.88E-02 0.3 + 4 4 1 0.15E-04 0.13E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.610229303659 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.744984886 a.u. 20.2721 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70618 + Occ. 9 b2u --- Virt. 10 b1u -0.70714 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.610229303659 + Excitation energy = 0.744984886012 + Excited state energy = -525.865244417647 + + + Task times cpu: 3.1s wall: 3.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 27.3 + Time prior to 1st pass: 27.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860825 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -525.6633137137 -5.26D+02 5.14D-03 1.20D-01 27.4 + d= 0,ls=0.0,diis 2 -525.6649297539 -1.62D-03 1.11D-03 3.39D-04 27.4 + d= 0,ls=0.0,diis 3 -525.6649556040 -2.59D-05 2.87D-04 3.22D-05 27.5 + d= 0,ls=0.0,diis 4 -525.6649590170 -3.41D-06 1.68D-05 1.10D-07 27.6 + d= 0,ls=0.0,diis 5 -525.6649590286 -1.16D-08 7.27D-07 1.19D-10 27.7 + + + Total DFT energy = -525.664959028617 + One electron energy = -727.815822969215 + Coulomb energy = 231.169313694762 + Exchange-Corr. energy = -29.018449754163 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000120468 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.162460D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996030 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.160561D+01 Symmetry=ag + MO Center= -1.4D-14, 1.6D-14, 1.6D-14, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047113 5 Ar s 1 -0.312389 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.060385D+00 Symmetry=b1u + MO Center= 3.1D-29, -3.5D-29, 1.1D-15, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996185 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.060385D+00 Symmetry=b3u + MO Center= -9.4D-16, -2.7D-29, -2.7D-29, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996185 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.060384D+00 Symmetry=b2u + MO Center= 3.1D-29, 1.1D-15, -3.5D-29, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996185 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.142794D+00 Symmetry=ag + MO Center= 6.4D-29, -7.1D-29, -7.1D-29, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633575 5 Ar s 4 0.469243 5 Ar s + 2 0.396831 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-5.371596D-01 Symmetry=b1u + MO Center= 3.6D-26, -4.1D-26, 4.4D-14, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.808893 5 Ar pz 13 0.340911 5 Ar pz + 7 -0.316196 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-5.371543D-01 Symmetry=b3u + MO Center= -4.0D-14, -3.3D-26, -3.3D-26, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.808901 5 Ar px 11 0.340902 5 Ar px + 5 -0.316198 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-5.371490D-01 Symmetry=b2u + MO Center= 3.6D-26, 4.4D-14, -4.1D-26, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.808908 5 Ar py 12 0.340894 5 Ar py + 6 -0.316200 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.742876D-01 Symmetry=b1u + MO Center= -1.2D-26, 1.4D-26, -6.1D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209522 5 Ar pz 10 -1.067669 5 Ar pz + 7 0.299246 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.743027D-01 Symmetry=b3u + MO Center= 5.5D-14, 1.1D-26, 1.1D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209525 5 Ar px 8 -1.067663 5 Ar px + 5 0.299244 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.743178D-01 Symmetry=b2u + MO Center= -1.2D-26, -6.1D-14, 1.4D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209527 5 Ar py 9 -1.067658 5 Ar py + 6 0.299241 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.911007D-01 Symmetry=ag + MO Center= -2.5D-28, 7.5D-29, 4.3D-29, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960980 5 Ar s 3 -1.304308 5 Ar s + 14 -0.273855 5 Ar dxx 17 -0.273858 5 Ar dyy + 19 -0.273852 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.129801D+00 Symmetry=ag + MO Center= -2.0D-30, -3.0D-30, 1.1D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.129802D+00 Symmetry=b2g + MO Center= 3.9D-42, -1.1D-45, 1.7D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.129804D+00 Symmetry=b3g + MO Center= 7.2D-44, -1.1D-41, 1.1D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.129807D+00 Symmetry=b1g + MO Center= 3.7D-42, -1.0D-41, 6.4D-44, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.129807D+00 Symmetry=ag + MO Center= 1.2D-30, -2.6D-29, 2.7D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258821 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.507730D+00 Symmetry=ag + MO Center= -2.7D-28, 5.5D-28, -4.8D-29, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.839232 5 Ar s 14 -2.022637 5 Ar dxx + 17 -2.022637 5 Ar dyy 19 -2.022636 5 Ar dzz + 4 0.898678 5 Ar s 2 0.678367 5 Ar s + 1 -0.197831 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.793979 -4.396990 -4.396990 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.793939 -4.396970 -4.396970 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.794019 -4.397010 -4.397010 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26213844 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.537 0.574 30.244 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 0.2 + 2 2 0 0.37E-01 0.31E-03 0.2 + 3 3 0 0.26E-01 0.34E-02 0.2 + 4 4 0 0.51E-03 0.29E-03 0.2 + 5 5 1 0.12E-04 0.49E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -525.664959028617 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.796411385 a.u. 21.6715 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00333 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70520 + Occ. 9 b2u --- Virt. 10 b1u -0.70901 + + Target root = 1 + Target symmetry = none + Ground state energy = -525.664959028617 + Excitation energy = 0.796411384879 + Excited state energy = -524.868547643738 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.537 0.574 30.244 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.34E-01 0.10+100 0.2 + 2 2 0 0.41E-01 0.40E-02 0.2 + 3 3 0 0.47E-01 0.12E-01 0.2 + 4 4 0 0.16E-03 0.25E-03 0.2 + 5 5 1 0.23E-05 0.32E-09 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -525.664959028617 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.766373636 a.u. 20.8541 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70601 + Occ. 9 b2u --- Virt. 10 b1u -0.70704 + + Target root = 1 + Target symmetry = none + Ground state energy = -525.664959028617 + Excitation energy = 0.766373636219 + Excited state energy = -524.898585392398 + + + Task times cpu: 2.6s wall: 2.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 29.9 + Time prior to 1st pass: 29.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.7479400301 -5.27D+02 6.49D-03 2.02D-01 30.1 + d= 0,ls=0.0,diis 2 -526.7513774828 -3.44D-03 6.82D-04 5.76D-04 30.2 + d= 0,ls=0.0,diis 3 -526.7513949407 -1.75D-05 2.63D-04 1.16D-05 30.4 + d= 0,ls=0.0,diis 4 -526.7513957284 -7.88D-07 9.89D-05 3.61D-06 30.5 + d= 0,ls=0.0,diis 5 -526.7513961999 -4.71D-07 4.10D-08 4.75D-13 30.7 + + + Total DFT energy = -526.751396199862 + One electron energy = -727.939318132293 + Coulomb energy = 231.295664050806 + Exchange-Corr. energy = -30.107742118376 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000118974 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142314D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996249 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.079650D+01 Symmetry=ag + MO Center= -1.5D-13, 1.6D-13, 1.6D-13, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044518 5 Ar s 1 -0.310827 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.426754D+00 Symmetry=b1u + MO Center= 1.3D-25, -1.5D-25, 1.7D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995238 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.426753D+00 Symmetry=b3u + MO Center= -1.6D-13, -1.2D-25, -1.2D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995238 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.426752D+00 Symmetry=b2u + MO Center= 1.3D-25, 1.7D-13, -1.5D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995238 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.422593D-01 Symmetry=ag + MO Center= 3.8D-27, -4.2D-27, -4.2D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.653014 5 Ar s 4 0.455713 5 Ar s + 2 0.401356 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.391887D-01 Symmetry=b1u + MO Center= 2.0D-23, -2.3D-23, 9.6D-13, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.810752 5 Ar pz 13 0.338781 5 Ar pz + 7 -0.318462 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.391827D-01 Symmetry=b3u + MO Center= -8.8D-13, -1.9D-23, -1.9D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.810760 5 Ar px 11 0.338772 5 Ar px + 5 -0.318464 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.391768D-01 Symmetry=b2u + MO Center= 2.0D-23, 9.6D-13, -2.3D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.810768 5 Ar py 12 0.338763 5 Ar py + 6 -0.318466 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.264713D-01 Symmetry=b1u + MO Center= -6.6D-24, 7.5D-24, -1.3D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210120 5 Ar pz 10 -1.066226 5 Ar pz + 7 0.299992 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.264873D-01 Symmetry=b3u + MO Center= 1.2D-12, 6.1D-24, 6.1D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.210123 5 Ar px 8 -1.066220 5 Ar px + 5 0.299989 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.265033D-01 Symmetry=b2u + MO Center= -6.7D-24, -1.3D-12, 7.5D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.210125 5 Ar py 9 -1.066214 5 Ar py + 6 0.299987 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.247760D-01 Symmetry=ag + MO Center= 2.0D-25, 4.4D-26, 2.3D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.955995 5 Ar s 3 -1.335823 5 Ar s + 14 -0.254474 5 Ar dxx 17 -0.254477 5 Ar dyy + 19 -0.254471 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.956303D-01 Symmetry=ag + MO Center= 1.2D-28, -4.4D-29, 4.0D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.956307D-01 Symmetry=b2g + MO Center= -4.2D-37, 6.0D-48, -1.2D-36, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.956333D-01 Symmetry=b3g + MO Center= -3.0D-41, 4.9D-37, -1.6D-36, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.956359D-01 Symmetry=b1g + MO Center= 1.4D-36, -1.2D-36, -6.1D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.956363D-01 Symmetry=ag + MO Center= 1.7D-28, 1.2D-28, 8.0D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.172154D+00 Symmetry=ag + MO Center= 8.2D-27, -6.1D-27, -1.4D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.825175 5 Ar s 14 -2.025192 5 Ar dxx + 17 -2.025193 5 Ar dyy 19 -2.025192 5 Ar dzz + 4 0.916328 5 Ar s 2 0.679700 5 Ar s + 1 -0.197407 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.752139 -4.376070 -4.376070 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.752097 -4.376049 -4.376049 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.752181 -4.376091 -4.376091 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.339 0.426 20.834 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 0.2 + 2 2 0 0.74E-02 0.10E-02 0.2 + 3 3 0 0.12E-03 0.46E-04 0.2 + 4 4 0 0.11E-03 0.39E-10 0.2 + 5 5 1 0.37E-07 0.12E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.751396199862 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.763756748 a.u. 20.7829 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.25353 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.69900 + Occ. 9 b2u --- Virt. 10 b1u -0.71496 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.751396199862 + Excitation energy = 0.763756748259 + Excited state energy = -525.987639451604 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.339 0.426 20.834 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 0.2 + 2 2 0 0.15E-01 0.20E-01 0.2 + 3 3 1 0.96E-04 0.24E-03 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.751396199862 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.726879397 a.u. 19.7794 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70638 + Occ. 9 b2u --- Virt. 10 b1u -0.70718 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.751396199862 + Excitation energy = 0.726879397406 + Excited state energy = -526.024516802456 + + + Task times cpu: 2.4s wall: 2.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 32.3 + Time prior to 1st pass: 32.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.5576858675 -5.27D+02 7.48D-03 2.04D-01 32.5 + d= 0,ls=0.0,diis 2 -526.5611887053 -3.50D-03 2.99D-03 1.89D-03 32.6 + d= 0,ls=0.0,diis 3 -526.5612287038 -4.00D-05 1.44D-03 6.83D-04 32.8 + d= 0,ls=0.0,diis 4 -526.5613147084 -8.60D-05 1.15D-04 4.84D-06 32.9 + d= 0,ls=0.0,diis 5 -526.5613153741 -6.66D-07 6.02D-08 1.12D-12 33.1 + + + Total DFT energy = -526.561315374091 + One electron energy = -727.787743009338 + Coulomb energy = 231.132497557220 + Exchange-Corr. energy = -29.906069921974 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000122008 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141954D+02 Symmetry=ag + MO Center= 1.2D-16, -1.3D-16, -1.3D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996257 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.079185D+01 Symmetry=ag + MO Center= -4.4D-33, 4.6D-33, 4.3D-33, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044580 5 Ar s 1 -0.310834 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.414859D+00 Symmetry=b1u + MO Center= 2.8D-31, -3.2D-31, 6.6D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995099 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.414858D+00 Symmetry=b3u + MO Center= -6.1D-17, -2.9D-31, -2.6D-31, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995099 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.414858D+00 Symmetry=b2u + MO Center= 3.1D-31, 6.6D-17, -3.2D-31, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995099 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.417387D-01 Symmetry=ag + MO Center= -7.7D-31, 8.5D-31, 8.5D-31, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.652356 5 Ar s 4 0.452785 5 Ar s + 2 0.400932 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.381809D-01 Symmetry=b1u + MO Center= 1.4D-29, -1.6D-29, -1.1D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.806904 5 Ar pz 13 0.343137 5 Ar pz + 7 -0.317626 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.381750D-01 Symmetry=b3u + MO Center= 1.0D-16, -1.5D-29, -1.3D-29, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.806912 5 Ar px 11 0.343128 5 Ar px + 5 -0.317628 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.381690D-01 Symmetry=b2u + MO Center= 1.6D-29, -1.1D-16, -1.6D-29, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.806920 5 Ar py 12 0.343119 5 Ar py + 6 -0.317630 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.161427D-01 Symmetry=b1u + MO Center= -5.4D-30, 6.1D-30, 1.8D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.208892 5 Ar pz 10 -1.069136 5 Ar pz + 7 0.301337 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.161583D-01 Symmetry=b3u + MO Center= -1.6D-16, 5.5D-30, 4.9D-30, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.208894 5 Ar px 8 -1.069130 5 Ar px + 5 0.301335 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.161738D-01 Symmetry=b2u + MO Center= -6.1D-30, 1.8D-16, 6.1D-30, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.208897 5 Ar py 9 -1.069124 5 Ar py + 6 0.301333 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.251926D-01 Symmetry=ag + MO Center= -2.7D-25, 2.5D-25, 2.5D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957683 5 Ar s 3 -1.330284 5 Ar s + 14 -0.256984 5 Ar dxx 17 -0.256987 5 Ar dyy + 19 -0.256980 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.947288D-01 Symmetry=ag + MO Center= 4.8D-33, -1.6D-34, 4.9D-33, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.947292D-01 Symmetry=b2g + MO Center= -2.0D-37, -1.3D-39, 7.3D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.947318D-01 Symmetry=b3g + MO Center= -1.4D-39, 2.3D-37, 1.9D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.947344D-01 Symmetry=b1g + MO Center= -1.7D-37, 7.3D-37, 1.3D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.947348D-01 Symmetry=ag + MO Center= -3.0D-33, -5.2D-33, 1.8D-33, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.175587D+00 Symmetry=ag + MO Center= -3.7D-27, 5.2D-27, 2.9D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.827217 5 Ar s 14 -2.024873 5 Ar dxx + 17 -2.024874 5 Ar dyy 19 -2.024873 5 Ar dzz + 4 0.914171 5 Ar s 2 0.679863 5 Ar s + 1 -0.197541 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.794158 -4.397079 -4.397079 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.794116 -4.397058 -4.397058 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.794200 -4.397100 -4.397100 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.338 0.416 20.526 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.10E-01 0.38E-02 0.2 + 3 3 1 0.78E-04 0.83E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.561315374091 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.754333171 a.u. 20.5265 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00005 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00005 YZ -0.00357 ZZ -0.00005 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70509 + Occ. 9 b2u --- Virt. 10 b1u 0.70912 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.561315374091 + Excitation energy = 0.754333170836 + Excited state energy = -525.806982203255 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.338 0.416 20.526 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.2 + 2 2 0 0.15E-01 0.15E-01 0.2 + 3 3 1 0.98E-04 0.22E-03 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.561315374091 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.724839891 a.u. 19.7239 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70629 + Occ. 9 b2u --- Virt. 10 b1u -0.70733 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.561315374091 + Excitation energy = 0.724839890800 + Excited state energy = -525.836475483292 + + + Task times cpu: 2.1s wall: 2.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 34.4 + Time prior to 1st pass: 34.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.6685526038 -5.27D+02 6.89D-03 1.75D-01 34.6 + d= 0,ls=0.0,diis 2 -526.6715783598 -3.03D-03 2.57D-03 1.52D-03 34.7 + d= 0,ls=0.0,diis 3 -526.6716123920 -3.40D-05 1.23D-03 4.86D-04 34.9 + d= 0,ls=0.0,diis 4 -526.6716735477 -6.12D-05 1.04D-04 3.91D-06 35.0 + d= 0,ls=0.0,diis 5 -526.6716740857 -5.38D-07 2.51D-08 2.02D-13 35.1 + + + Total DFT energy = -526.671674085709 + One electron energy = -727.816463321158 + Coulomb energy = 231.164612339947 + Exchange-Corr. energy = -30.019823104498 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000121445 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142093D+02 Symmetry=ag + MO Center= 1.5D-16, -1.6D-16, -1.6D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996296 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.079319D+01 Symmetry=ag + MO Center= 1.8D-32, -2.1D-32, -2.1D-32, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045151 5 Ar s 1 -0.310935 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.410500D+00 Symmetry=b1u + MO Center= 4.5D-31, -5.5D-31, 8.3D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995216 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.410499D+00 Symmetry=b3u + MO Center= -7.6D-17, -4.8D-31, -4.1D-31, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995216 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.410498D+00 Symmetry=b2u + MO Center= 5.3D-31, 8.3D-17, -5.5D-31, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995216 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.410858D-01 Symmetry=ag + MO Center= -1.2D-10, 1.4D-10, 1.4D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647930 5 Ar s 4 0.451909 5 Ar s + 2 0.399705 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.367764D-01 Symmetry=b1u + MO Center= 4.0D-22, -4.5D-22, -1.3D-10, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.807608 5 Ar pz 13 0.342343 5 Ar pz + 7 -0.317627 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.367705D-01 Symmetry=b3u + MO Center= 1.2D-10, -3.7D-22, -3.7D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.807616 5 Ar px 11 0.342334 5 Ar px + 5 -0.317629 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.367645D-01 Symmetry=b2u + MO Center= 4.0D-22, -1.3D-10, -4.5D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.807624 5 Ar py 12 0.342326 5 Ar py + 6 -0.317631 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.217808D-01 Symmetry=b1u + MO Center= -5.0D-23, 5.6D-23, -9.3D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209117 5 Ar pz 10 -1.068609 5 Ar pz + 7 0.300949 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.217963D-01 Symmetry=b3u + MO Center= 8.5D-12, 4.5D-23, 4.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209120 5 Ar px 8 -1.068603 5 Ar px + 5 0.300946 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.218119D-01 Symmetry=b2u + MO Center= -5.0D-23, -9.3D-12, 5.6D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209122 5 Ar py 9 -1.068597 5 Ar py + 6 0.300944 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.300392D-01 Symmetry=ag + MO Center= -2.1D-26, -3.1D-26, -1.9D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957882 5 Ar s 3 -1.329352 5 Ar s + 14 -0.257506 5 Ar dxx 17 -0.257509 5 Ar dyy + 19 -0.257502 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.947439D-01 Symmetry=ag + MO Center= 1.2D-26, -1.4D-27, 6.2D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.947443D-01 Symmetry=b2g + MO Center= 3.4D-37, 9.4D-40, 3.2D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.947469D-01 Symmetry=b3g + MO Center= -1.1D-39, -3.3D-37, -5.7D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.947494D-01 Symmetry=b1g + MO Center= 6.0D-37, 3.4D-37, 4.7D-42, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.947499D-01 Symmetry=ag + MO Center= 6.1D-28, 2.5D-27, -1.0D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.183462D+00 Symmetry=ag + MO Center= -6.0D-26, 9.3D-27, -8.8D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828283 5 Ar s 14 -2.024797 5 Ar dxx + 17 -2.024798 5 Ar dyy 19 -2.024797 5 Ar dzz + 4 0.914177 5 Ar s 2 0.679713 5 Ar s + 1 -0.197453 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.786277 -4.393138 -4.393138 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.786235 -4.393117 -4.393117 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.786319 -4.393159 -4.393159 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.337 0.422 20.641 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.2 + 2 2 0 0.93E-02 0.27E-02 0.2 + 3 3 1 0.70E-04 0.71E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.671674085709 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.758566713 a.u. 20.6417 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00010 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00011 YZ -0.00502 ZZ -0.00010 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70427 + Occ. 9 b2u --- Virt. 10 b1u 0.70994 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.671674085709 + Excitation energy = 0.758566712591 + Excited state energy = -525.913107373117 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.337 0.422 20.641 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.2 + 2 2 0 0.15E-01 0.16E-01 0.2 + 3 3 0 0.10E-03 0.24E-03 0.2 + 4 4 1 0.41E-07 0.10E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.671674085709 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.726843107 a.u. 19.7784 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u 0.70630 + Occ. 9 b2u --- Virt. 10 b1u 0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.671674085709 + Excitation energy = 0.726843106845 + Excited state energy = -525.944830978863 + + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 36.6 + Time prior to 1st pass: 36.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.7083968683 -5.27D+02 6.91D-03 1.65D-01 36.8 + d= 0,ls=0.0,diis 2 -526.7112783882 -2.88D-03 2.81D-03 1.66D-03 36.9 + d= 0,ls=0.0,diis 3 -526.7113164678 -3.81D-05 1.34D-03 5.92D-04 37.1 + d= 0,ls=0.0,diis 4 -526.7113914992 -7.50D-05 9.78D-05 3.49D-06 37.2 + d= 0,ls=0.0,diis 5 -526.7113919812 -4.82D-07 2.42D-08 2.12D-13 37.4 + + + Total DFT energy = -526.711391981185 + One electron energy = -727.806818913549 + Coulomb energy = 231.154742604542 + Exchange-Corr. energy = -30.059315672178 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000121747 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142169D+02 Symmetry=ag + MO Center= 2.9D-16, -3.1D-16, -3.1D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996312 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.079528D+01 Symmetry=ag + MO Center= 1.8D-31, -2.0D-31, -2.0D-31, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045365 5 Ar s 1 -0.310971 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.410429D+00 Symmetry=b1u + MO Center= 1.2D-30, -1.5D-30, 2.2D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995262 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.410429D+00 Symmetry=b3u + MO Center= -2.0D-16, -1.0D-30, -1.1D-30, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995262 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.410428D+00 Symmetry=b2u + MO Center= 1.1D-30, 2.2D-16, -1.5D-30, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995262 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.414813D-01 Symmetry=ag + MO Center= -1.2D-10, 1.3D-10, 1.3D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647019 5 Ar s 4 0.450841 5 Ar s + 2 0.399281 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.368843D-01 Symmetry=b1u + MO Center= 3.2D-22, -3.6D-22, -1.2D-10, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.807223 5 Ar pz 13 0.342779 5 Ar pz + 7 -0.317440 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.368784D-01 Symmetry=b3u + MO Center= 1.1D-10, -2.9D-22, -2.9D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.807231 5 Ar px 11 0.342771 5 Ar px + 5 -0.317442 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.368724D-01 Symmetry=b2u + MO Center= 3.2D-22, -1.2D-10, -3.6D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.807239 5 Ar py 12 0.342762 5 Ar py + 6 -0.317444 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.200137D-01 Symmetry=b1u + MO Center= -4.6D-23, 5.2D-23, -1.0D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.208994 5 Ar pz 10 -1.068901 5 Ar pz + 7 0.300995 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.200291D-01 Symmetry=b3u + MO Center= 9.5D-12, 4.2D-23, 4.2D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.208996 5 Ar px 8 -1.068895 5 Ar px + 5 0.300992 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.200446D-01 Symmetry=b2u + MO Center= -4.6D-23, -1.0D-11, 5.2D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.208999 5 Ar py 9 -1.068889 5 Ar py + 6 0.300990 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.314801D-01 Symmetry=ag + MO Center= -2.1D-36, -6.1D-26, 2.5D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958109 5 Ar s 3 -1.328866 5 Ar s + 14 -0.257633 5 Ar dxx 17 -0.257636 5 Ar dyy + 19 -0.257629 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.940398D-01 Symmetry=ag + MO Center= 8.0D-27, -2.4D-27, 1.8D-26, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.940402D-01 Symmetry=b2g + MO Center= -3.8D-37, 3.9D-39, -1.3D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.940428D-01 Symmetry=b3g + MO Center= 4.4D-39, 4.6D-37, -2.6D-36, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.940453D-01 Symmetry=b1g + MO Center= 2.4D-36, -2.8D-39, 3.8D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.940458D-01 Symmetry=ag + MO Center= 3.1D-27, 1.0D-26, -4.1D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.185191D+00 Symmetry=ag + MO Center= -9.2D-27, 3.4D-27, 4.4D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828602 5 Ar s 14 -2.024777 5 Ar dxx + 17 -2.024777 5 Ar dyy 19 -2.024776 5 Ar dzz + 4 0.914219 5 Ar s 2 0.679636 5 Ar s + 1 -0.197410 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.789874 -4.394937 -4.394937 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.789832 -4.394916 -4.394916 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.789916 -4.394958 -4.394958 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.337 0.420 20.596 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.2 + 2 2 0 0.93E-02 0.37E-02 0.2 + 3 3 1 0.70E-04 0.71E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.711391981185 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.756907435 a.u. 20.5965 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00014 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00015 YZ -0.00366 ZZ -0.00013 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70503 + Occ. 9 b2u --- Virt. 10 b1u 0.70918 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.711391981185 + Excitation energy = 0.756907434696 + Excited state energy = -525.954484546488 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.337 0.420 20.596 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.2 + 2 2 0 0.16E-01 0.15E-01 0.2 + 3 3 0 0.11E-03 0.24E-03 0.2 + 4 4 1 0.45E-07 0.10E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.711391981185 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.727076274 a.u. 19.7848 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u 0.70626 + Occ. 9 b2u --- Virt. 10 b1u 0.70728 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.711391981185 + Excitation energy = 0.727076274346 + Excited state energy = -525.984315706839 + + + Task times cpu: 2.3s wall: 2.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 38.8 + Time prior to 1st pass: 38.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860825 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.5913055462 -5.27D+02 6.81D-03 1.96D-01 39.0 + d= 0,ls=0.0,diis 2 -526.5945526409 -3.25D-03 1.23D-03 5.81D-04 39.2 + d= 0,ls=0.0,diis 3 -526.5945771567 -2.45D-05 3.65D-04 4.51D-05 39.3 + d= 0,ls=0.0,diis 4 -526.5945819528 -4.80D-06 4.44D-05 7.58D-07 39.5 + d= 0,ls=0.0,diis 5 -526.5945820386 -8.58D-08 1.25D-06 3.85D-10 39.6 + + + Total DFT energy = -526.594582038578 + One electron energy = -727.847869150777 + Coulomb energy = 231.197535940571 + Exchange-Corr. energy = -29.944248828371 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000118575 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.143584D+02 Symmetry=ag + MO Center= 1.5D-17, -1.7D-17, -1.7D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996257 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.095745D+01 Symmetry=ag + MO Center= -1.1D-13, 1.2D-13, 1.2D-13, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044599 5 Ar s 1 -0.310856 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.578201D+00 Symmetry=b1u + MO Center= 3.6D-27, -4.1D-27, 1.1D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995144 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.578200D+00 Symmetry=b3u + MO Center= -1.0D-14, -3.3D-27, -3.3D-27, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995144 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.578199D+00 Symmetry=b2u + MO Center= 3.6D-27, 1.1D-14, -4.1D-27, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995144 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.012749D+00 Symmetry=ag + MO Center= -6.1D-11, 6.7D-11, 6.7D-11, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.637699 5 Ar s 4 0.469291 5 Ar s + 2 0.400470 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.818180D-01 Symmetry=b1u + MO Center= 9.0D-23, -1.0D-22, -6.2D-11, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.811297 5 Ar pz 13 0.338160 5 Ar pz + 7 -0.318791 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.818123D-01 Symmetry=b3u + MO Center= 5.7D-11, -8.2D-23, -8.2D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.811304 5 Ar px 11 0.338152 5 Ar px + 5 -0.318793 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.818066D-01 Symmetry=b2u + MO Center= 9.0D-23, -6.2D-11, -1.0D-22, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.811312 5 Ar py 12 0.338143 5 Ar py + 6 -0.318795 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.451220D-01 Symmetry=b1u + MO Center= -1.0D-23, 1.2D-23, -5.1D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210293 5 Ar pz 10 -1.065808 5 Ar pz + 7 0.299954 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.451374D-01 Symmetry=b3u + MO Center= 4.7D-12, 9.5D-24, 9.5D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.210296 5 Ar px 8 -1.065802 5 Ar px + 5 0.299952 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.451527D-01 Symmetry=b2u + MO Center= -1.0D-23, -5.1D-12, 1.2D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.210298 5 Ar py 9 -1.065797 5 Ar py + 6 0.299950 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.590581D-01 Symmetry=ag + MO Center= 9.2D-28, 2.6D-26, -9.6D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.955372 5 Ar s 3 -1.328636 5 Ar s + 14 -0.260875 5 Ar dxx 17 -0.260878 5 Ar dyy + 19 -0.260872 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.044334D+00 Symmetry=ag + MO Center= -5.0D-28, 4.5D-29, -4.7D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.044334D+00 Symmetry=b2g + MO Center= -6.0D-38, -1.4D-41, 1.4D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.044337D+00 Symmetry=b3g + MO Center= -8.2D-41, 2.8D-38, 1.2D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.044339D+00 Symmetry=b1g + MO Center= -1.1D-37, -9.9D-39, 6.0D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.044340D+00 Symmetry=ag + MO Center= -1.2D-27, -2.2D-27, -4.5D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.337331D+00 Symmetry=ag + MO Center= -1.8D-26, -1.4D-27, -4.8D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830257 5 Ar s 14 -2.024376 5 Ar dxx + 17 -2.024376 5 Ar dyy 19 -2.024375 5 Ar dzz + 4 0.910787 5 Ar s 2 0.680093 5 Ar s + 1 -0.197761 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.765371 -4.382685 -4.382685 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.765330 -4.382665 -4.382665 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.765412 -4.382706 -4.382706 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26213844 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.482 0.545 27.944 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.6 + 2 2 0 0.91E-02 0.28E-03 0.6 + 3 3 0 0.50E-01 0.33E-02 0.6 + 4 4 1 0.93E-04 0.26E-03 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.594582038578 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.771641888 a.u. 20.9975 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00357 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70507 + Occ. 9 b2u --- Virt. 10 b1u 0.70914 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.594582038578 + Excitation energy = 0.771641888467 + Excited state energy = -525.822940150111 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.482 0.545 27.944 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.6 + 2 2 0 0.51E-01 0.53E-02 0.6 + 3 3 0 0.16E-01 0.98E-02 0.6 + 4 4 1 0.28E-04 0.24E-04 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.594582038578 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.742146290 a.u. 20.1948 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70625 + Occ. 9 b2u --- Virt. 10 b1u -0.70728 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.594582038578 + Excitation energy = 0.742146290254 + Excited state energy = -525.852435748324 + + + Task times cpu: 5.6s wall: 5.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 44.5 + Time prior to 1st pass: 44.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 44.6 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 44.8 + d= 0,ls=0.0,diis 3 -528.1531688253 -3.63D-05 4.36D-05 7.52D-07 44.9 + d= 0,ls=0.0,diis 4 -528.1531688838 -5.85D-08 4.72D-06 5.84D-09 45.0 + + + Total DFT energy = -528.153168883838 + One electron energy = -728.511635065180 + Coulomb energy = 231.936496706920 + Exchange-Corr. energy = -31.578030525578 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111510 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 Symmetry=ag + MO Center= -9.0D-17, 9.9D-17, 9.9D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996345 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 Symmetry=ag + MO Center= -5.9D-14, 6.4D-14, 6.4D-14, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052995 5 Ar s 1 -0.313827 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b1u + MO Center= -1.3D-27, 1.5D-27, -4.1D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998191 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b3u + MO Center= 3.8D-14, 1.2D-27, 1.2D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998192 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b2u + MO Center= -1.3D-27, -4.1D-14, 1.5D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998192 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 Symmetry=ag + MO Center= -5.0D-12, 5.5D-12, 5.5D-12, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633561 5 Ar s 4 0.454032 5 Ar s + 2 0.389451 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.447949D-01 Symmetry=b1u + MO Center= 8.4D-25, -9.5D-25, -5.0D-12, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.820335 5 Ar pz 13 0.327912 5 Ar pz + 7 -0.315728 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 Symmetry=b3u + MO Center= 4.5D-12, -7.7D-25, -7.7D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820342 5 Ar px 11 0.327904 5 Ar px + 5 -0.315730 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.447854D-01 Symmetry=b2u + MO Center= 8.4D-25, -5.0D-12, -9.5D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820349 5 Ar py 12 0.327896 5 Ar py + 6 -0.315732 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.696100D-01 Symmetry=b1u + MO Center= -1.2D-25, 1.4D-25, -5.3D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213110 5 Ar pz 10 -1.058948 5 Ar pz + 7 0.292986 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 Symmetry=b3u + MO Center= 4.9D-13, 1.1D-25, 1.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213112 5 Ar px 8 -1.058942 5 Ar px + 5 0.292984 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.696400D-01 Symmetry=b2u + MO Center= -1.2D-25, -5.3D-13, 1.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213114 5 Ar py 9 -1.058937 5 Ar py + 6 0.292982 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 Symmetry=ag + MO Center= 4.8D-28, 2.2D-27, 9.4D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968763 5 Ar s 3 -1.279843 5 Ar s + 14 -0.284432 5 Ar dxx 17 -0.284434 5 Ar dyy + 19 -0.284429 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.159218D+00 Symmetry=ag + MO Center= -1.8D-29, -6.1D-29, -3.3D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.159219D+00 Symmetry=b2g + MO Center= 3.7D-40, 2.1D-52, 3.0D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 Symmetry=b3g + MO Center= 5.9D-38, -2.9D-29, 6.3D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=b1g + MO Center= 1.6D-29, 4.0D-29, -8.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=ag + MO Center= 2.1D-28, -3.5D-28, -9.5D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 Symmetry=ag + MO Center= 2.1D-28, -1.4D-27, -8.0D-28, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847165 5 Ar s 14 -2.021063 5 Ar dxx + 17 -2.021063 5 Ar dyy 19 -2.021062 5 Ar dzz + 4 0.889427 5 Ar s 2 0.673452 5 Ar s + 1 -0.196217 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.643143 -4.321572 -4.321572 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.643106 -4.321553 -4.321553 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.643181 -4.321590 -4.321590 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.48E-02 0.16E-03 0.3 + 3 3 0 0.67E-02 0.19E-04 0.3 + 4 4 0 0.73E-02 0.11E-02 0.3 + 5 5 0 0.28E-03 0.21E-05 0.3 + 6 6 1 0.44E-06 0.78E-09 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.838391421 a.u. 22.8138 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21101 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70054 + Occ. 9 b2u --- Virt. 10 b1u 0.71345 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.838391421473 + Excited state energy = -527.314777462365 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.44E-01 0.10+100 0.3 + 2 2 0 0.34E-01 0.37E-02 0.3 + 3 3 0 0.11E+00 0.11E-01 0.3 + 4 4 0 0.54E-03 0.14E-02 0.3 + 5 5 1 0.40E-05 0.27E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.811042633 a.u. 22.0696 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05333 + Occ. 7 b1u --- Virt. 12 b2u 0.70557 + Occ. 9 b2u --- Virt. 10 b1u 0.70662 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.811042633410 + Excited state energy = -527.342126250429 + + + Task times cpu: 4.2s wall: 4.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 48.7 + Time prior to 1st pass: 48.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -528.5185388657 -5.29D+02 5.12D-03 7.76D-03 48.8 + d= 0,ls=0.0,diis 2 -528.5193546258 -8.16D-04 1.04D-03 4.81D-04 49.0 + d= 0,ls=0.0,diis 3 -528.5193977484 -4.31D-05 5.05D-05 9.43D-07 49.1 + d= 0,ls=0.0,diis 4 -528.5193978185 -7.00D-08 5.46D-06 7.61D-09 49.3 + + + Total DFT energy = -528.519397818451 + One electron energy = -728.552157600118 + Coulomb energy = 231.980286563484 + Exchange-Corr. energy = -31.947526781816 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000110799 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.187122D+02 Symmetry=ag + MO Center= -1.3D-16, 1.4D-16, 1.4D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996345 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.240093D+01 Symmetry=ag + MO Center= -8.2D-14, 9.0D-14, 9.0D-14, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053006 5 Ar s 1 -0.313830 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.657123D+00 Symmetry=b1u + MO Center= -2.6D-27, 2.9D-27, -5.7D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998198 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.657123D+00 Symmetry=b3u + MO Center= 5.2D-14, 2.3D-27, 2.3D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998198 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.657123D+00 Symmetry=b2u + MO Center= -2.6D-27, -5.7D-14, 2.9D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998198 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.351250D+00 Symmetry=ag + MO Center= -6.9D-12, 7.6D-12, 7.6D-12, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633825 5 Ar s 4 0.453458 5 Ar s + 2 0.389423 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.631859D-01 Symmetry=b1u + MO Center= 1.6D-24, -1.8D-24, -6.9D-12, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.821259 5 Ar pz 13 0.326853 5 Ar pz + 7 -0.315972 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.631811D-01 Symmetry=b3u + MO Center= 6.3D-12, -1.5D-24, -1.5D-24, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.821266 5 Ar px 11 0.326845 5 Ar px + 5 -0.315974 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.631764D-01 Symmetry=b2u + MO Center= 1.6D-24, -6.9D-12, -1.8D-24, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.821273 5 Ar py 12 0.326837 5 Ar py + 6 -0.315976 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.528345D-01 Symmetry=b1u + MO Center= -2.4D-25, 2.7D-25, -7.5D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213396 5 Ar pz 10 -1.058231 5 Ar pz + 7 0.292701 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.528495D-01 Symmetry=b3u + MO Center= 6.8D-13, 2.2D-25, 2.2D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213398 5 Ar px 8 -1.058226 5 Ar px + 5 0.292699 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.528645D-01 Symmetry=b2u + MO Center= -2.4D-25, -7.5D-13, 2.7D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213400 5 Ar py 9 -1.058220 5 Ar py + 6 0.292697 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.697943D-01 Symmetry=ag + MO Center= 5.8D-27, -6.0D-27, -4.9D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968804 5 Ar s 3 -1.280038 5 Ar s + 14 -0.284233 5 Ar dxx 17 -0.284236 5 Ar dyy + 19 -0.284230 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.140697D+00 Symmetry=ag + MO Center= -6.6D-28, 1.5D-28, -5.6D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.140697D+00 Symmetry=b2g + MO Center= -4.8D-40, -3.8D-43, 8.1D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.140699D+00 Symmetry=b3g + MO Center= -4.0D-43, -3.5D-40, -3.2D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.140702D+00 Symmetry=b1g + MO Center= 2.7D-40, 5.1D-40, 1.3D-42, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.140702D+00 Symmetry=ag + MO Center= 3.7D-28, 5.0D-28, -1.6D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.612147D+00 Symmetry=ag + MO Center= -8.2D-28, 4.0D-27, 8.4D-28, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847057 5 Ar s 14 -2.021090 5 Ar dxx + 17 -2.021090 5 Ar dyy 19 -2.021089 5 Ar dzz + 4 0.889629 5 Ar s 2 0.673450 5 Ar s + 1 -0.196207 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.631782 -4.315891 -4.315891 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.631745 -4.315873 -4.315873 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.631819 -4.315909 -4.315909 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.663 0.553 33.089 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.51E-02 0.16E-03 0.3 + 3 3 0 0.87E-02 0.27E-04 0.3 + 4 4 0 0.65E-02 0.13E-02 0.3 + 5 5 0 0.25E-03 0.16E-05 0.3 + 6 6 1 0.38E-06 0.60E-09 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.519397818451 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.839754555 a.u. 22.8509 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.20905 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70133 + Occ. 9 b2u --- Virt. 10 b1u 0.71267 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.519397818451 + Excitation energy = 0.839754555463 + Excited state energy = -527.679643262988 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.663 0.553 33.089 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.45E-01 0.10+100 0.3 + 2 2 0 0.35E-01 0.38E-02 0.3 + 3 3 0 0.10E+00 0.11E-01 0.3 + 4 4 0 0.53E-03 0.14E-02 0.3 + 5 5 1 0.34E-05 0.25E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.519397818451 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.812287922 a.u. 22.1035 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05349 + Occ. 7 b1u --- Virt. 12 b2u 0.70558 + Occ. 9 b2u --- Virt. 10 b1u 0.70661 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.519397818451 + Excitation energy = 0.812287921670 + Excited state energy = -527.707109896780 + + + Task times cpu: 4.2s wall: 4.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 52.9 + Time prior to 1st pass: 52.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 53.1 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 53.2 + d= 0,ls=0.0,diis 3 -528.1531688253 -3.63D-05 4.36D-05 7.52D-07 53.4 + d= 0,ls=0.0,diis 4 -528.1531688838 -5.85D-08 4.72D-06 5.84D-09 53.5 + + + Total DFT energy = -528.153168883838 + One electron energy = -728.511635065180 + Coulomb energy = 231.936496706920 + Exchange-Corr. energy = -31.578030525578 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111510 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 Symmetry=ag + MO Center= -9.0D-17, 9.9D-17, 9.9D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996345 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 Symmetry=ag + MO Center= -5.9D-14, 6.4D-14, 6.4D-14, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052995 5 Ar s 1 -0.313827 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b1u + MO Center= -1.3D-27, 1.5D-27, -4.1D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998191 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b3u + MO Center= 3.8D-14, 1.2D-27, 1.2D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998192 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b2u + MO Center= -1.3D-27, -4.1D-14, 1.5D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998192 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 Symmetry=ag + MO Center= -5.0D-12, 5.5D-12, 5.5D-12, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633561 5 Ar s 4 0.454032 5 Ar s + 2 0.389451 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.447949D-01 Symmetry=b1u + MO Center= 8.4D-25, -9.5D-25, -5.0D-12, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.820335 5 Ar pz 13 0.327912 5 Ar pz + 7 -0.315728 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 Symmetry=b3u + MO Center= 4.5D-12, -7.7D-25, -7.7D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820342 5 Ar px 11 0.327904 5 Ar px + 5 -0.315730 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.447854D-01 Symmetry=b2u + MO Center= 8.4D-25, -5.0D-12, -9.5D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820349 5 Ar py 12 0.327896 5 Ar py + 6 -0.315732 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.696100D-01 Symmetry=b1u + MO Center= -1.2D-25, 1.4D-25, -5.3D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213110 5 Ar pz 10 -1.058948 5 Ar pz + 7 0.292986 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 Symmetry=b3u + MO Center= 4.9D-13, 1.1D-25, 1.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213112 5 Ar px 8 -1.058942 5 Ar px + 5 0.292984 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.696400D-01 Symmetry=b2u + MO Center= -1.2D-25, -5.3D-13, 1.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213114 5 Ar py 9 -1.058937 5 Ar py + 6 0.292982 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 Symmetry=ag + MO Center= 4.8D-28, 2.2D-27, 9.4D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968763 5 Ar s 3 -1.279843 5 Ar s + 14 -0.284432 5 Ar dxx 17 -0.284434 5 Ar dyy + 19 -0.284429 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.159218D+00 Symmetry=ag + MO Center= -1.8D-29, -6.1D-29, -3.3D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.159219D+00 Symmetry=b2g + MO Center= 3.7D-40, 2.1D-52, 3.0D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 Symmetry=b3g + MO Center= 5.9D-38, -2.9D-29, 6.3D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=b1g + MO Center= 1.6D-29, 4.0D-29, -8.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=ag + MO Center= 2.1D-28, -3.5D-28, -9.5D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 Symmetry=ag + MO Center= 2.1D-28, -1.4D-27, -8.0D-28, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847165 5 Ar s 14 -2.021063 5 Ar dxx + 17 -2.021063 5 Ar dyy 19 -2.021062 5 Ar dzz + 4 0.889427 5 Ar s 2 0.673452 5 Ar s + 1 -0.196217 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.643143 -4.321572 -4.321572 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.643106 -4.321553 -4.321553 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.643181 -4.321590 -4.321590 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.48E-02 0.16E-03 0.3 + 3 3 0 0.67E-02 0.19E-04 0.3 + 4 4 0 0.73E-02 0.11E-02 0.3 + 5 5 0 0.28E-03 0.21E-05 0.3 + 6 6 1 0.44E-06 0.78E-09 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.838391421 a.u. 22.8138 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21101 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70054 + Occ. 9 b2u --- Virt. 10 b1u 0.71345 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.838391421473 + Excited state energy = -527.314777462365 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.45E-01 0.10+100 0.3 + 2 2 0 0.36E-01 0.40E-02 0.3 + 3 3 0 0.10E+00 0.12E-01 0.3 + 4 4 0 0.51E-03 0.13E-02 0.3 + 5 5 1 0.31E-05 0.24E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.809719006 a.u. 22.0336 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05413 + Occ. 7 b1u --- Virt. 12 b2u 0.70557 + Occ. 9 b2u --- Virt. 10 b1u 0.70657 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.809719006271 + Excited state energy = -527.343449877568 + + + Task times cpu: 4.5s wall: 4.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 57.4 + Time prior to 1st pass: 57.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 57.6 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 57.8 + d= 0,ls=0.0,diis 3 -528.1531688253 -3.63D-05 4.36D-05 7.52D-07 57.9 + d= 0,ls=0.0,diis 4 -528.1531688838 -5.85D-08 4.72D-06 5.84D-09 58.1 + + + Total DFT energy = -528.153168883838 + One electron energy = -728.511635065180 + Coulomb energy = 231.936496706920 + Exchange-Corr. energy = -31.578030525578 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111510 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 Symmetry=ag + MO Center= -9.0D-17, 9.9D-17, 9.9D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996345 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 Symmetry=ag + MO Center= -5.9D-14, 6.4D-14, 6.4D-14, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052995 5 Ar s 1 -0.313827 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b1u + MO Center= -1.3D-27, 1.5D-27, -4.1D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998191 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b3u + MO Center= 3.8D-14, 1.2D-27, 1.2D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998192 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b2u + MO Center= -1.3D-27, -4.1D-14, 1.5D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998192 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 Symmetry=ag + MO Center= -5.0D-12, 5.5D-12, 5.5D-12, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633561 5 Ar s 4 0.454032 5 Ar s + 2 0.389451 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.447949D-01 Symmetry=b1u + MO Center= 8.4D-25, -9.5D-25, -5.0D-12, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.820335 5 Ar pz 13 0.327912 5 Ar pz + 7 -0.315728 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 Symmetry=b3u + MO Center= 4.5D-12, -7.7D-25, -7.7D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820342 5 Ar px 11 0.327904 5 Ar px + 5 -0.315730 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.447854D-01 Symmetry=b2u + MO Center= 8.4D-25, -5.0D-12, -9.5D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820349 5 Ar py 12 0.327896 5 Ar py + 6 -0.315732 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.696100D-01 Symmetry=b1u + MO Center= -1.2D-25, 1.4D-25, -5.3D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213110 5 Ar pz 10 -1.058948 5 Ar pz + 7 0.292986 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 Symmetry=b3u + MO Center= 4.9D-13, 1.1D-25, 1.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213112 5 Ar px 8 -1.058942 5 Ar px + 5 0.292984 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.696400D-01 Symmetry=b2u + MO Center= -1.2D-25, -5.3D-13, 1.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213114 5 Ar py 9 -1.058937 5 Ar py + 6 0.292982 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 Symmetry=ag + MO Center= 4.8D-28, 2.2D-27, 9.4D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968763 5 Ar s 3 -1.279843 5 Ar s + 14 -0.284432 5 Ar dxx 17 -0.284434 5 Ar dyy + 19 -0.284429 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.159218D+00 Symmetry=ag + MO Center= -1.8D-29, -6.1D-29, -3.3D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.159219D+00 Symmetry=b2g + MO Center= 3.7D-40, 2.1D-52, 3.0D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 Symmetry=b3g + MO Center= 5.9D-38, -2.9D-29, 6.3D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=b1g + MO Center= 1.6D-29, 4.0D-29, -8.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=ag + MO Center= 2.1D-28, -3.5D-28, -9.5D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 Symmetry=ag + MO Center= 2.1D-28, -1.4D-27, -8.0D-28, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847165 5 Ar s 14 -2.021063 5 Ar dxx + 17 -2.021063 5 Ar dyy 19 -2.021062 5 Ar dzz + 4 0.889427 5 Ar s 2 0.673452 5 Ar s + 1 -0.196217 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.643143 -4.321572 -4.321572 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.643106 -4.321553 -4.321553 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.643181 -4.321590 -4.321590 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.48E-02 0.16E-03 0.3 + 3 3 0 0.67E-02 0.19E-04 0.3 + 4 4 0 0.73E-02 0.11E-02 0.3 + 5 5 0 0.28E-03 0.21E-05 0.3 + 6 6 1 0.44E-06 0.78E-09 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.838391421 a.u. 22.8138 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21101 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70054 + Occ. 9 b2u --- Virt. 10 b1u 0.71345 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.838391421473 + Excited state energy = -527.314777462365 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.45E-01 0.10+100 0.3 + 2 2 0 0.36E-01 0.40E-02 0.3 + 3 3 0 0.10E+00 0.12E-01 0.3 + 4 4 0 0.51E-03 0.13E-02 0.3 + 5 5 1 0.31E-05 0.24E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.809654773 a.u. 22.0318 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05416 + Occ. 7 b1u --- Virt. 12 b2u 0.70557 + Occ. 9 b2u --- Virt. 10 b1u 0.70657 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.809654773032 + Excited state energy = -527.343514110806 + + + Task times cpu: 4.5s wall: 4.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 62.0 + Time prior to 1st pass: 62.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 62.1 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 62.3 + d= 0,ls=0.0,diis 3 -528.1531688253 -3.63D-05 4.36D-05 7.52D-07 62.4 + d= 0,ls=0.0,diis 4 -528.1531688838 -5.85D-08 4.72D-06 5.84D-09 62.6 + + + Total DFT energy = -528.153168883838 + One electron energy = -728.511635065180 + Coulomb energy = 231.936496706920 + Exchange-Corr. energy = -31.578030525578 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111510 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 Symmetry=ag + MO Center= -9.0D-17, 9.9D-17, 9.9D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996345 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 Symmetry=ag + MO Center= -5.9D-14, 6.4D-14, 6.4D-14, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052995 5 Ar s 1 -0.313827 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b1u + MO Center= -1.3D-27, 1.5D-27, -4.1D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998191 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b3u + MO Center= 3.8D-14, 1.2D-27, 1.2D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998192 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b2u + MO Center= -1.3D-27, -4.1D-14, 1.5D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998192 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 Symmetry=ag + MO Center= -5.0D-12, 5.5D-12, 5.5D-12, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633561 5 Ar s 4 0.454032 5 Ar s + 2 0.389451 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.447949D-01 Symmetry=b1u + MO Center= 8.4D-25, -9.5D-25, -5.0D-12, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.820335 5 Ar pz 13 0.327912 5 Ar pz + 7 -0.315728 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 Symmetry=b3u + MO Center= 4.5D-12, -7.7D-25, -7.7D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820342 5 Ar px 11 0.327904 5 Ar px + 5 -0.315730 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.447854D-01 Symmetry=b2u + MO Center= 8.4D-25, -5.0D-12, -9.5D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820349 5 Ar py 12 0.327896 5 Ar py + 6 -0.315732 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.696100D-01 Symmetry=b1u + MO Center= -1.2D-25, 1.4D-25, -5.3D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213110 5 Ar pz 10 -1.058948 5 Ar pz + 7 0.292986 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 Symmetry=b3u + MO Center= 4.9D-13, 1.1D-25, 1.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213112 5 Ar px 8 -1.058942 5 Ar px + 5 0.292984 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.696400D-01 Symmetry=b2u + MO Center= -1.2D-25, -5.3D-13, 1.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213114 5 Ar py 9 -1.058937 5 Ar py + 6 0.292982 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 Symmetry=ag + MO Center= 4.8D-28, 2.2D-27, 9.4D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968763 5 Ar s 3 -1.279843 5 Ar s + 14 -0.284432 5 Ar dxx 17 -0.284434 5 Ar dyy + 19 -0.284429 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.159218D+00 Symmetry=ag + MO Center= -1.8D-29, -6.1D-29, -3.3D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.159219D+00 Symmetry=b2g + MO Center= 3.7D-40, 2.1D-52, 3.0D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 Symmetry=b3g + MO Center= 5.9D-38, -2.9D-29, 6.3D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=b1g + MO Center= 1.6D-29, 4.0D-29, -8.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=ag + MO Center= 2.1D-28, -3.5D-28, -9.5D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 Symmetry=ag + MO Center= 2.1D-28, -1.4D-27, -8.0D-28, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847165 5 Ar s 14 -2.021063 5 Ar dxx + 17 -2.021063 5 Ar dyy 19 -2.021062 5 Ar dzz + 4 0.889427 5 Ar s 2 0.673452 5 Ar s + 1 -0.196217 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.643143 -4.321572 -4.321572 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.643106 -4.321553 -4.321553 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.643181 -4.321590 -4.321590 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.48E-02 0.16E-03 0.3 + 3 3 0 0.67E-02 0.19E-04 0.3 + 4 4 0 0.73E-02 0.11E-02 0.3 + 5 5 0 0.28E-03 0.21E-05 0.3 + 6 6 1 0.44E-06 0.78E-09 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.838391421 a.u. 22.8138 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21101 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70054 + Occ. 9 b2u --- Virt. 10 b1u 0.71345 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.838391421473 + Excited state energy = -527.314777462365 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.45E-01 0.10+100 0.3 + 2 2 0 0.37E-01 0.41E-02 0.3 + 3 3 0 0.10E+00 0.12E-01 0.3 + 4 4 0 0.50E-03 0.13E-02 0.3 + 5 5 1 0.29E-05 0.23E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.809244021 a.u. 22.0207 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05428 + Occ. 7 b1u --- Virt. 12 b2u 0.70557 + Occ. 9 b2u --- Virt. 10 b1u 0.70656 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.809244020632 + Excited state energy = -527.343924863206 + + + Task times cpu: 4.3s wall: 4.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 66.3 + Time prior to 1st pass: 66.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -528.1524558878 -5.28D+02 4.67D-03 6.72D-03 66.5 + d= 0,ls=0.0,diis 2 -528.1531324843 -6.77D-04 9.62D-04 4.02D-04 66.6 + d= 0,ls=0.0,diis 3 -528.1531688253 -3.63D-05 4.36D-05 7.52D-07 66.8 + d= 0,ls=0.0,diis 4 -528.1531688838 -5.85D-08 4.72D-06 5.84D-09 66.9 + + + Total DFT energy = -528.153168883838 + One electron energy = -728.511635065180 + Coulomb energy = 231.936496706920 + Exchange-Corr. energy = -31.578030525578 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111510 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186931D+02 Symmetry=ag + MO Center= -9.0D-17, 9.9D-17, 9.9D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996345 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.238221D+01 Symmetry=ag + MO Center= -5.9D-14, 6.4D-14, 6.4D-14, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052995 5 Ar s 1 -0.313827 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b1u + MO Center= -1.3D-27, 1.5D-27, -4.1D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998191 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b3u + MO Center= 3.8D-14, 1.2D-27, 1.2D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998192 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.638359D+00 Symmetry=b2u + MO Center= -1.3D-27, -4.1D-14, 1.5D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998192 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.332664D+00 Symmetry=ag + MO Center= -5.0D-12, 5.5D-12, 5.5D-12, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633561 5 Ar s 4 0.454032 5 Ar s + 2 0.389451 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.447949D-01 Symmetry=b1u + MO Center= 8.4D-25, -9.5D-25, -5.0D-12, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.820335 5 Ar pz 13 0.327912 5 Ar pz + 7 -0.315728 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.447902D-01 Symmetry=b3u + MO Center= 4.5D-12, -7.7D-25, -7.7D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820342 5 Ar px 11 0.327904 5 Ar px + 5 -0.315730 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.447854D-01 Symmetry=b2u + MO Center= 8.4D-25, -5.0D-12, -9.5D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820349 5 Ar py 12 0.327896 5 Ar py + 6 -0.315732 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.696100D-01 Symmetry=b1u + MO Center= -1.2D-25, 1.4D-25, -5.3D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213110 5 Ar pz 10 -1.058948 5 Ar pz + 7 0.292986 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.696250D-01 Symmetry=b3u + MO Center= 4.9D-13, 1.1D-25, 1.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213112 5 Ar px 8 -1.058942 5 Ar px + 5 0.292984 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.696400D-01 Symmetry=b2u + MO Center= -1.2D-25, -5.3D-13, 1.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213114 5 Ar py 9 -1.058937 5 Ar py + 6 0.292982 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.873076D-01 Symmetry=ag + MO Center= 4.8D-28, 2.2D-27, 9.4D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968763 5 Ar s 3 -1.279843 5 Ar s + 14 -0.284432 5 Ar dxx 17 -0.284434 5 Ar dyy + 19 -0.284429 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.159218D+00 Symmetry=ag + MO Center= -1.8D-29, -6.1D-29, -3.3D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.159219D+00 Symmetry=b2g + MO Center= 3.7D-40, 2.1D-52, 3.0D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.159221D+00 Symmetry=b3g + MO Center= 5.9D-38, -2.9D-29, 6.3D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=b1g + MO Center= 1.6D-29, 4.0D-29, -8.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.159224D+00 Symmetry=ag + MO Center= 2.1D-28, -3.5D-28, -9.5D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.630432D+00 Symmetry=ag + MO Center= 2.1D-28, -1.4D-27, -8.0D-28, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847165 5 Ar s 14 -2.021063 5 Ar dxx + 17 -2.021063 5 Ar dyy 19 -2.021062 5 Ar dzz + 4 0.889427 5 Ar s 2 0.673452 5 Ar s + 1 -0.196217 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.643143 -4.321572 -4.321572 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.643106 -4.321553 -4.321553 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.643181 -4.321590 -4.321590 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.48E-02 0.16E-03 0.3 + 3 3 0 0.67E-02 0.19E-04 0.3 + 4 4 0 0.73E-02 0.11E-02 0.3 + 5 5 0 0.28E-03 0.21E-05 0.3 + 6 6 1 0.44E-06 0.78E-09 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.838391421 a.u. 22.8138 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21101 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70054 + Occ. 9 b2u --- Virt. 10 b1u 0.71345 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.838391421473 + Excited state energy = -527.314777462365 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.045 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.45E-01 0.10+100 0.3 + 2 2 0 0.36E-01 0.40E-02 0.3 + 3 3 0 0.10E+00 0.12E-01 0.3 + 4 4 0 0.51E-03 0.13E-02 0.3 + 5 5 1 0.30E-05 0.24E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.153168883838 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.809572996 a.u. 22.0296 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05420 + Occ. 7 b1u --- Virt. 12 b2u 0.70557 + Occ. 9 b2u --- Virt. 10 b1u 0.70657 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.153168883838 + Excitation energy = 0.809572996202 + Excited state energy = -527.343595887637 + + + Task times cpu: 4.3s wall: 4.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 70.7 + Time prior to 1st pass: 70.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -528.1460528721 -5.28D+02 4.62D-03 6.61D-03 70.8 + d= 0,ls=0.0,diis 2 -528.1467135760 -6.61D-04 9.51D-04 3.92D-04 71.0 + d= 0,ls=0.0,diis 3 -528.1467491036 -3.55D-05 4.31D-05 7.38D-07 71.1 + d= 0,ls=0.0,diis 4 -528.1467491617 -5.81D-08 4.68D-06 5.74D-09 71.3 + + + Total DFT energy = -528.146749161731 + One electron energy = -728.506739429693 + Coulomb energy = 231.931215523557 + Exchange-Corr. energy = -31.571225255595 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111595 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186932D+02 Symmetry=ag + MO Center= -1.3D-17, 1.5D-17, 1.5D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996345 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.238205D+01 Symmetry=ag + MO Center= -8.1D-16, 8.8D-16, 8.8D-16, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052996 5 Ar s 1 -0.313827 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.638209D+00 Symmetry=b1u + MO Center= 6.5D-28, -7.4D-28, 2.1D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998192 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.638209D+00 Symmetry=b3u + MO Center= -1.9D-14, -5.9D-28, -5.9D-28, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998192 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.638208D+00 Symmetry=b2u + MO Center= 6.5D-28, 2.1D-14, -7.4D-28, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998192 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.332490D+00 Symmetry=ag + MO Center= 1.7D-28, -1.9D-28, -1.9D-28, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633512 5 Ar s 4 0.454124 5 Ar s + 2 0.389452 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.446493D-01 Symmetry=b1u + MO Center= 4.1D-26, -4.6D-26, 4.3D-14, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.820225 5 Ar pz 13 0.328038 5 Ar pz + 7 -0.315698 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.446445D-01 Symmetry=b3u + MO Center= -3.9D-14, -3.7D-26, -3.7D-26, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820232 5 Ar px 11 0.328029 5 Ar px + 5 -0.315700 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.446397D-01 Symmetry=b2u + MO Center= 4.1D-26, 4.3D-14, -4.6D-26, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820239 5 Ar py 12 0.328021 5 Ar py + 6 -0.315701 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.696204D-01 Symmetry=b1u + MO Center= -1.5D-26, 1.6D-26, -6.5D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213076 5 Ar pz 10 -1.059033 5 Ar pz + 7 0.293018 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.696354D-01 Symmetry=b3u + MO Center= 5.9D-14, 1.3D-26, 1.3D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213078 5 Ar px 8 -1.059027 5 Ar px + 5 0.293016 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.696504D-01 Symmetry=b2u + MO Center= -1.5D-26, -6.5D-14, 1.6D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213080 5 Ar py 9 -1.059022 5 Ar py + 6 0.293014 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.873336D-01 Symmetry=ag + MO Center= 3.8D-29, -3.7D-30, -1.6D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968754 5 Ar s 3 -1.279823 5 Ar s + 14 -0.284458 5 Ar dxx 17 -0.284461 5 Ar dyy + 19 -0.284455 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.159391D+00 Symmetry=ag + MO Center= -8.3D-30, -4.4D-30, 3.1D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.159391D+00 Symmetry=b2g + MO Center= 1.8D-29, -8.0D-38, 1.3D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.159393D+00 Symmetry=b3g + MO Center= 3.7D-38, 4.8D-31, -7.6D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.159396D+00 Symmetry=b1g + MO Center= 1.2D-29, -8.6D-30, 7.7D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.159396D+00 Symmetry=ag + MO Center= -1.0D-29, -2.1D-29, 2.4D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.630567D+00 Symmetry=ag + MO Center= -1.6D-28, 1.2D-28, 3.8D-28, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847180 5 Ar s 14 -2.021059 5 Ar dxx + 17 -2.021059 5 Ar dyy 19 -2.021059 5 Ar dzz + 4 0.889401 5 Ar s 2 0.673450 5 Ar s + 1 -0.196217 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.644524 -4.322262 -4.322262 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.644486 -4.322243 -4.322243 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.644561 -4.322280 -4.322280 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.042 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.48E-02 0.16E-03 0.3 + 3 3 0 0.66E-02 0.19E-04 0.3 + 4 4 0 0.74E-02 0.11E-02 0.3 + 5 5 0 0.28E-03 0.21E-05 0.3 + 6 6 1 0.45E-06 0.79E-09 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.146749161731 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.838265033 a.u. 22.8104 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21125 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70049 + Occ. 9 b2u --- Virt. 10 b1u 0.71350 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.146749161731 + Excitation energy = 0.838265033277 + Excited state energy = -527.308484128453 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.570 33.042 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.45E-01 0.10+100 0.3 + 2 2 0 0.36E-01 0.40E-02 0.3 + 3 3 0 0.10E+00 0.12E-01 0.3 + 4 4 0 0.52E-03 0.13E-02 0.3 + 5 5 1 0.31E-05 0.24E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.146749161731 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.809729653 a.u. 22.0339 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05417 + Occ. 7 b1u --- Virt. 12 b2u 0.70556 + Occ. 9 b2u --- Virt. 10 b1u 0.70657 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.146749161731 + Excitation energy = 0.809729653212 + Excited state energy = -527.337019508518 + + + Task times cpu: 4.2s wall: 4.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 74.9 + Time prior to 1st pass: 74.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.7062795339 -5.28D+02 3.60D-03 3.55D-03 75.3 + d= 0,ls=0.0,diis 2 -527.7066567536 -3.77D-04 7.11D-04 2.25D-04 75.7 + d= 0,ls=0.0,diis 3 -527.7063341362 3.23D-04 9.09D-05 1.92D-06 76.1 + d= 0,ls=0.0,diis 4 -527.7063344841 -3.48D-07 1.45D-05 6.48D-08 76.5 + d= 0,ls=0.0,diis 5 -527.7063344903 -6.19D-09 5.81D-07 9.87D-11 76.8 + + + Total DFT energy = -527.706334490280 + One electron energy = -728.416137025956 + Coulomb energy = 231.832214318431 + Exchange-Corr. energy = -31.122411782755 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000113084 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186597D+02 Symmetry=ag + MO Center= 3.6D-16, -3.9D-16, -3.9D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996325 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.236834D+01 Symmetry=ag + MO Center= 2.1D-13, -2.3D-13, -2.3D-13, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052653 5 Ar s 1 -0.313761 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.625315D+00 Symmetry=b1u + MO Center= -3.0D-26, 3.4D-26, 1.5D-13, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998055 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.625315D+00 Symmetry=b3u + MO Center= -1.4D-13, 2.7D-26, 2.7D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998055 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.625315D+00 Symmetry=b2u + MO Center= -3.0D-26, 1.5D-13, 3.4D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998055 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.320845D+00 Symmetry=ag + MO Center= -4.0D-28, 4.4D-28, 4.4D-28, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635444 5 Ar s 4 0.456958 5 Ar s + 2 0.390324 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.335808D-01 Symmetry=b1u + MO Center= 1.3D-24, -1.5D-24, -2.2D-13, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.818308 5 Ar pz 13 0.330229 5 Ar pz + 7 -0.315409 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.335761D-01 Symmetry=b3u + MO Center= 2.0D-13, -1.2D-24, -1.2D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.818315 5 Ar px 11 0.330221 5 Ar px + 5 -0.315411 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.335713D-01 Symmetry=b2u + MO Center= 1.3D-24, -2.2D-13, -1.5D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.818322 5 Ar py 12 0.330213 5 Ar py + 6 -0.315413 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.787245D-01 Symmetry=b1u + MO Center= -4.3D-25, 4.9D-25, 3.0D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212481 5 Ar pz 10 -1.060513 5 Ar pz + 7 0.293796 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.787395D-01 Symmetry=b3u + MO Center= -2.7D-13, 3.9D-25, 3.9D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212484 5 Ar px 8 -1.060507 5 Ar px + 5 0.293794 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.787545D-01 Symmetry=b2u + MO Center= -4.3D-25, 3.0D-13, 4.9D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212486 5 Ar py 9 -1.060502 5 Ar py + 6 0.293791 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.945168D-01 Symmetry=ag + MO Center= -1.2D-27, 1.2D-38, -4.2D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.967818 5 Ar s 3 -1.282467 5 Ar s + 14 -0.283431 5 Ar dxx 17 -0.283434 5 Ar dyy + 19 -0.283428 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.171663D+00 Symmetry=ag + MO Center= 1.9D-29, -2.5D-30, -4.5D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.171663D+00 Symmetry=b2g + MO Center= -5.8D-39, 2.0D-41, -1.9D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.171665D+00 Symmetry=b3g + MO Center= 8.5D-40, 7.0D-39, 4.4D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.171668D+00 Symmetry=b1g + MO Center= -5.7D-40, -1.9D-38, 7.5D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.171668D+00 Symmetry=ag + MO Center= 6.4D-29, -3.5D-29, 6.8D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.631530D+00 Symmetry=ag + MO Center= 2.7D-28, -4.4D-28, -1.2D-27, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.846005 5 Ar s 14 -2.021220 5 Ar dxx + 17 -2.021220 5 Ar dyy 19 -2.021219 5 Ar dzz + 4 0.890020 5 Ar s 2 0.673494 5 Ar s + 1 -0.196223 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.669199 -4.334599 -4.334599 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.669161 -4.334581 -4.334581 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.669236 -4.334618 -4.334618 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.634 0.579 32.988 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.6 + 2 2 0 0.41E-02 0.13E-03 0.6 + 3 3 0 0.30E-02 0.77E-05 0.6 + 4 4 0 0.11E-01 0.74E-03 0.6 + 5 5 0 0.42E-03 0.43E-05 0.6 + 6 6 1 0.68E-06 0.17E-08 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.706334490280 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.836939257 a.u. 22.7743 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21665 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.69706 + Occ. 9 b2u --- Virt. 10 b1u 0.71689 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.706334490280 + Excitation energy = 0.836939257466 + Excited state energy = -526.869395232814 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.634 0.579 32.988 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.43E-01 0.10+100 0.6 + 2 2 0 0.24E-01 0.27E-02 0.6 + 3 3 0 0.13E+00 0.83E-02 0.6 + 4 4 0 0.69E-03 0.21E-02 0.6 + 5 5 1 0.30E-05 0.42E-08 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.706334490280 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.815153771 a.u. 22.1815 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05301 + Occ. 7 b1u --- Virt. 12 b2u 0.70544 + Occ. 9 b2u --- Virt. 10 b1u 0.70679 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.706334490280 + Excitation energy = 0.815153771027 + Excited state energy = -526.891180719253 + + + Task times cpu: 8.9s wall: 8.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 83.8 + Time prior to 1st pass: 83.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.6685640134 -5.28D+02 3.56D-03 3.40D-03 84.2 + d= 0,ls=0.0,diis 2 -527.6689267820 -3.63D-04 6.94D-04 2.15D-04 84.6 + d= 0,ls=0.0,diis 3 -527.6684866316 4.40D-04 1.14D-04 3.10D-06 85.0 + d= 0,ls=0.0,diis 4 -527.6684872024 -5.71D-07 1.84D-05 9.75D-08 85.4 + d= 0,ls=0.0,diis 5 -527.6684872117 -9.35D-09 8.63D-07 2.31D-10 85.8 + + + Total DFT energy = -527.668487211722 + One electron energy = -728.412171466557 + Coulomb energy = 231.827704548038 + Exchange-Corr. energy = -31.084020293204 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000113149 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186565D+02 Symmetry=ag + MO Center= 3.4D-16, -3.7D-16, -3.7D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996321 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.236795D+01 Symmetry=ag + MO Center= -9.6D-32, 1.1D-31, 1.1D-31, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052587 5 Ar s 1 -0.313747 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.625234D+00 Symmetry=b1u + MO Center= -7.0D-31, 7.9D-31, 3.6D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998032 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.625234D+00 Symmetry=b3u + MO Center= -3.3D-16, 5.6D-31, 6.3D-31, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998032 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.625234D+00 Symmetry=b2u + MO Center= -6.1D-31, 3.6D-16, 7.9D-31, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998032 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.320462D+00 Symmetry=ag + MO Center= 2.9D-11, -3.2D-11, -3.2D-11, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.636133 5 Ar s 4 0.457339 5 Ar s + 2 0.390522 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.332511D-01 Symmetry=b1u + MO Center= 2.3D-23, -2.7D-23, 2.9D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.818225 5 Ar pz 13 0.330324 5 Ar pz + 7 -0.315425 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.332464D-01 Symmetry=b3u + MO Center= -2.6D-11, -2.1D-23, -2.1D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.818232 5 Ar px 11 0.330316 5 Ar px + 5 -0.315427 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.332416D-01 Symmetry=b2u + MO Center= 2.3D-23, 2.9D-11, -2.7D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.818239 5 Ar py 12 0.330308 5 Ar py + 6 -0.315429 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.790404D-01 Symmetry=b1u + MO Center= -3.0D-24, 3.4D-24, 2.5D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212456 5 Ar pz 10 -1.060577 5 Ar pz + 7 0.293855 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.790554D-01 Symmetry=b3u + MO Center= -2.3D-12, 2.7D-24, 2.7D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212458 5 Ar px 8 -1.060571 5 Ar px + 5 0.293853 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.790705D-01 Symmetry=b2u + MO Center= -3.0D-24, 2.5D-12, 3.4D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212460 5 Ar py 9 -1.060566 5 Ar py + 6 0.293851 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.941892D-01 Symmetry=ag + MO Center= 2.5D-26, -2.4D-26, -1.5D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.967648 5 Ar s 3 -1.283073 5 Ar s + 14 -0.283146 5 Ar dxx 17 -0.283149 5 Ar dyy + 19 -0.283143 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.172273D+00 Symmetry=ag + MO Center= -1.7D-28, -6.1D-29, 1.8D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.172273D+00 Symmetry=b2g + MO Center= -1.2D-38, 8.6D-40, 4.5D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.172276D+00 Symmetry=b3g + MO Center= -1.0D-39, 6.7D-39, 3.1D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.172278D+00 Symmetry=b1g + MO Center= -3.0D-38, 5.4D-38, -8.6D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.172278D+00 Symmetry=ag + MO Center= -9.0D-28, 1.4D-28, -2.5D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.629854D+00 Symmetry=ag + MO Center= -4.3D-27, -3.9D-27, 9.9D-28, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.845694 5 Ar s 14 -2.021263 5 Ar dxx + 17 -2.021264 5 Ar dyy 19 -2.021263 5 Ar dzz + 4 0.890201 5 Ar s 2 0.673485 5 Ar s + 1 -0.196216 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.670373 -4.335187 -4.335187 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.670336 -4.335168 -4.335168 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.670411 -4.335205 -4.335205 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.633 0.579 32.988 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.6 + 2 2 0 0.40E-02 0.12E-03 0.6 + 3 3 0 0.28E-02 0.72E-05 0.6 + 4 4 0 0.11E-01 0.71E-03 0.6 + 5 5 0 0.43E-03 0.46E-05 0.6 + 6 6 1 0.70E-06 0.18E-08 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.668487211722 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.836971952 a.u. 22.7752 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21707 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.69669 + Occ. 9 b2u --- Virt. 10 b1u 0.71726 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.668487211722 + Excitation energy = 0.836971952099 + Excited state energy = -526.831515259623 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.633 0.579 32.988 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.43E-01 0.10+100 0.6 + 2 2 0 0.22E-01 0.25E-02 0.6 + 3 3 0 0.13E+00 0.74E-02 0.6 + 4 4 0 0.75E-03 0.24E-02 0.6 + 5 5 1 0.32E-05 0.49E-08 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.668487211722 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.816832236 a.u. 22.2271 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05272 + Occ. 7 b1u --- Virt. 12 b2u 0.70539 + Occ. 9 b2u --- Virt. 10 b1u 0.70685 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.668487211722 + Excitation energy = 0.816832235678 + Excited state energy = -526.851654976044 + + + Task times cpu: 8.9s wall: 8.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 92.7 + Time prior to 1st pass: 92.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4740720259 -5.27D+02 2.51D-03 1.86D-03 92.9 + d= 0,ls=0.0,diis 2 -527.4742568772 -1.85D-04 5.31D-04 1.15D-04 93.1 + d= 0,ls=0.0,diis 3 -527.4742684760 -1.16D-05 2.00D-05 2.41D-07 93.3 + d= 0,ls=0.0,diis 4 -527.4742684957 -1.97D-08 1.73D-06 1.06D-09 93.5 + + + Total DFT energy = -527.474268495744 + One electron energy = -728.310120675251 + Coulomb energy = 231.717441187190 + Exchange-Corr. energy = -30.881589007683 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000114983 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186404D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996326 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.235331D+01 Symmetry=ag + MO Center= 1.3D-13, -1.5D-13, -1.5D-13, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052533 5 Ar s 1 -0.313719 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.609121D+00 Symmetry=b1u + MO Center= -1.3D-26, 1.5D-26, 6.5D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997967 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.609121D+00 Symmetry=b3u + MO Center= -5.9D-14, 1.2D-26, 1.2D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997967 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.609121D+00 Symmetry=b2u + MO Center= -1.3D-26, 6.5D-14, 1.5D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997967 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.312521D+00 Symmetry=ag + MO Center= 2.1D-11, -2.3D-11, -2.3D-11, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634504 5 Ar s 4 0.456620 5 Ar s + 2 0.390268 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.254439D-01 Symmetry=b1u + MO Center= 3.1D-23, -3.5D-23, 2.2D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.815857 5 Ar pz 13 0.333027 5 Ar pz + 7 -0.314893 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.254391D-01 Symmetry=b3u + MO Center= -2.0D-11, -2.8D-23, -2.8D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815864 5 Ar px 11 0.333019 5 Ar px + 5 -0.314894 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.254343D-01 Symmetry=b2u + MO Center= 3.1D-23, 2.2D-11, -3.5D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815871 5 Ar py 12 0.333011 5 Ar py + 6 -0.314896 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.796670D-01 Symmetry=b1u + MO Center= -2.6D-24, 2.9D-24, 1.4D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211716 5 Ar pz 10 -1.062398 5 Ar pz + 7 0.294645 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.796818D-01 Symmetry=b3u + MO Center= -1.2D-12, 2.3D-24, 2.3D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211718 5 Ar px 8 -1.062393 5 Ar px + 5 0.294643 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.796966D-01 Symmetry=b2u + MO Center= -2.6D-24, 1.4D-12, 2.9D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211721 5 Ar py 9 -1.062387 5 Ar py + 6 0.294641 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.010789D-01 Symmetry=ag + MO Center= -1.0D-25, 1.1D-25, 1.1D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968491 5 Ar s 3 -1.279629 5 Ar s + 14 -0.284904 5 Ar dxx 17 -0.284907 5 Ar dyy + 19 -0.284901 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.179082D+00 Symmetry=ag + MO Center= -7.8D-28, 4.0D-28, 9.8D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.179083D+00 Symmetry=b2g + MO Center= 1.0D-37, 4.0D-40, -3.2D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.179085D+00 Symmetry=b3g + MO Center= -2.8D-40, -1.1D-37, -1.2D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.179087D+00 Symmetry=b1g + MO Center= 1.1D-37, -3.0D-37, -9.1D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.179088D+00 Symmetry=ag + MO Center= -4.7D-28, -1.0D-27, -5.0D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.646301D+00 Symmetry=ag + MO Center= -1.8D-27, 4.2D-27, -2.3D-27, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847113 5 Ar s 14 -2.021013 5 Ar dxx + 17 -2.021013 5 Ar dyy 19 -2.021013 5 Ar dzz + 4 0.888704 5 Ar s 2 0.673708 5 Ar s + 1 -0.196344 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.697559 -4.348780 -4.348780 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.697522 -4.348761 -4.348761 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.697597 -4.348799 -4.348799 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.625 0.580 32.792 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.4 + 2 2 0 0.52E-02 0.15E-03 0.4 + 3 3 0 0.11E-01 0.37E-04 0.4 + 4 4 0 0.59E-02 0.14E-02 0.4 + 5 5 0 0.22E-03 0.13E-05 0.4 + 6 6 1 0.37E-06 0.49E-09 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.474268495744 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.831086128 a.u. 22.6150 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00883 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70196 + Occ. 9 b2u --- Virt. 10 b1u -0.71222 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.474268495744 + Excitation energy = 0.831086127995 + Excited state energy = -526.643182367749 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.625 0.580 32.792 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.46E-01 0.10+100 0.4 + 2 2 0 0.35E-01 0.40E-02 0.4 + 3 3 0 0.10E+00 0.12E-01 0.4 + 4 4 0 0.52E-03 0.13E-02 0.4 + 5 5 1 0.64E-05 0.28E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.474268495744 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.800266277 a.u. 21.7764 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05441 + Occ. 7 b1u --- Virt. 12 b2u 0.70555 + Occ. 9 b2u --- Virt. 10 b1u 0.70656 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.474268495744 + Excitation energy = 0.800266276950 + Excited state energy = -526.674002218794 + + + Task times cpu: 5.2s wall: 5.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 97.9 + Time prior to 1st pass: 97.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -528.1440853496 -5.28D+02 4.50D-03 6.44D-03 98.0 + d= 0,ls=0.0,diis 2 -528.1447131345 -6.28D-04 9.30D-04 3.73D-04 98.2 + d= 0,ls=0.0,diis 3 -528.1447469274 -3.38D-05 4.24D-05 7.23D-07 98.3 + d= 0,ls=0.0,diis 4 -528.1447469874 -6.00D-08 4.72D-06 5.87D-09 98.4 + + + Total DFT energy = -528.144746987363 + One electron energy = -728.496523350375 + Coulomb energy = 231.920246554065 + Exchange-Corr. energy = -31.568470191053 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111773 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186946D+02 Symmetry=ag + MO Center= -6.2D-17, 6.8D-17, 6.8D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996346 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.238263D+01 Symmetry=ag + MO Center= -6.5D-14, 7.2D-14, 7.2D-14, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053010 5 Ar s 1 -0.313830 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.638851D+00 Symmetry=b1u + MO Center= -1.6D-27, 1.8D-27, -5.3D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998200 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.638850D+00 Symmetry=b3u + MO Center= 4.8D-14, 1.4D-27, 1.4D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998200 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.638850D+00 Symmetry=b2u + MO Center= -1.6D-27, -5.3D-14, 1.8D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998201 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.332435D+00 Symmetry=ag + MO Center= -5.1D-12, 5.6D-12, 5.6D-12, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.633376 5 Ar s 4 0.454404 5 Ar s + 2 0.389445 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.446793D-01 Symmetry=b1u + MO Center= 8.7D-25, -9.8D-25, -5.1D-12, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.819994 5 Ar pz 13 0.328302 5 Ar pz + 7 -0.315618 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.446745D-01 Symmetry=b3u + MO Center= 4.7D-12, -7.9D-25, -7.9D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820002 5 Ar px 11 0.328294 5 Ar px + 5 -0.315620 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.446697D-01 Symmetry=b2u + MO Center= 8.7D-25, -5.1D-12, -9.8D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820009 5 Ar py 12 0.328285 5 Ar py + 6 -0.315622 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.694597D-01 Symmetry=b1u + MO Center= -1.2D-25, 1.4D-25, -5.3D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213005 5 Ar pz 10 -1.059211 5 Ar pz + 7 0.293074 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.694747D-01 Symmetry=b3u + MO Center= 4.9D-13, 1.1D-25, 1.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213007 5 Ar px 8 -1.059206 5 Ar px + 5 0.293072 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.694897D-01 Symmetry=b2u + MO Center= -1.2D-25, -5.3D-13, 1.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213009 5 Ar py 9 -1.059200 5 Ar py + 6 0.293070 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.870612D-01 Symmetry=ag + MO Center= 4.9D-28, 2.1D-27, -7.7D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968700 5 Ar s 3 -1.279873 5 Ar s + 14 -0.284479 5 Ar dxx 17 -0.284481 5 Ar dyy + 19 -0.284476 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.159480D+00 Symmetry=ag + MO Center= -2.2D-28, 1.6D-28, -2.7D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.159480D+00 Symmetry=b2g + MO Center= 2.7D-40, -7.3D-43, -9.3D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.159483D+00 Symmetry=b3g + MO Center= -1.1D-43, -1.7D-40, -1.9D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.159485D+00 Symmetry=b1g + MO Center= -7.8D-41, 1.2D-40, 7.1D-43, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.159485D+00 Symmetry=ag + MO Center= -1.1D-28, -3.0D-29, -3.4D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.630438D+00 Symmetry=ag + MO Center= -1.8D-27, 5.8D-30, 3.1D-27, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.847185 5 Ar s 14 -2.021056 5 Ar dxx + 17 -2.021057 5 Ar dyy 19 -2.021056 5 Ar dzz + 4 0.889377 5 Ar s 2 0.673432 5 Ar s + 1 -0.196212 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.647523 -4.323761 -4.323761 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.647485 -4.323743 -4.323743 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.647560 -4.323780 -4.323780 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.569 33.038 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.48E-02 0.16E-03 0.3 + 3 3 0 0.67E-02 0.19E-04 0.3 + 4 4 0 0.74E-02 0.11E-02 0.3 + 5 5 0 0.28E-03 0.21E-05 0.3 + 6 6 1 0.45E-06 0.79E-09 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.144746987363 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.838114616 a.u. 22.8063 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21174 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70050 + Occ. 9 b2u --- Virt. 10 b1u 0.71350 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.144746987363 + Excitation energy = 0.838114616067 + Excited state energy = -527.306632371296 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.645 0.569 33.038 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.45E-01 0.10+100 0.3 + 2 2 0 0.34E-01 0.37E-02 0.3 + 3 3 0 0.11E+00 0.11E-01 0.3 + 4 4 0 0.53E-03 0.14E-02 0.3 + 5 5 1 0.39E-05 0.27E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -528.144746987363 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.810700486 a.u. 22.0603 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05347 + Occ. 7 b1u --- Virt. 12 b2u 0.70557 + Occ. 9 b2u --- Virt. 10 b1u 0.70662 + + Target root = 1 + Target symmetry = none + Ground state energy = -528.144746987363 + Excitation energy = 0.810700485974 + Excited state energy = -527.334046501389 + + + Task times cpu: 4.0s wall: 4.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 101.9 + Time prior to 1st pass: 101.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5220310066 -5.28D+02 2.85D-03 4.27D-03 102.1 + d= 0,ls=0.0,diis 2 -527.5223197904 -2.89D-04 6.17D-04 1.49D-04 102.2 + d= 0,ls=0.0,diis 3 -527.5223316578 -1.19D-05 6.32D-05 1.60D-06 102.4 + d= 0,ls=0.0,diis 4 -527.5223318452 -1.87D-07 7.19D-06 1.32D-08 102.6 + + + Total DFT energy = -527.522331845239 + One electron energy = -728.346161982915 + Coulomb energy = 231.758036207811 + Exchange-Corr. energy = -30.934206070135 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000113974 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186320D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996351 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.236431D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053116 5 Ar s 1 -0.313857 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.611092D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998040 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.611092D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998040 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.611092D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998040 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.323549D+00 Symmetry=ag + MO Center= 1.8D-11, -1.9D-11, -1.9D-11, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.628100 5 Ar s 4 0.457632 5 Ar s + 2 0.388944 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.358875D-01 Symmetry=b1u + MO Center= 2.4D-24, -2.8D-24, 1.8D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.817159 5 Ar pz 13 0.331542 5 Ar pz + 7 -0.315131 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.358827D-01 Symmetry=b3u + MO Center= -1.6D-11, -2.2D-24, -2.2D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.817166 5 Ar px 11 0.331534 5 Ar px + 5 -0.315133 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.358779D-01 Symmetry=b2u + MO Center= 2.4D-24, 1.8D-11, -2.8D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.817173 5 Ar py 12 0.331526 5 Ar py + 6 -0.315135 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.816014D-01 Symmetry=b1u + MO Center= -4.0D-25, 4.5D-25, 2.0D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212123 5 Ar pz 10 -1.061398 5 Ar pz + 7 0.294144 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.816164D-01 Symmetry=b3u + MO Center= -1.8D-12, 3.6D-25, 3.6D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212125 5 Ar px 8 -1.061392 5 Ar px + 5 0.294142 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.816315D-01 Symmetry=b2u + MO Center= -4.0D-25, 2.0D-12, 4.5D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212128 5 Ar py 9 -1.061387 5 Ar py + 6 0.294140 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.940040D-01 Symmetry=ag + MO Center= -7.8D-28, -4.9D-27, 1.5D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968184 5 Ar s 3 -1.279469 5 Ar s + 14 -0.285362 5 Ar dxx 17 -0.285365 5 Ar dyy + 19 -0.285359 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.167550D+00 Symmetry=ag + MO Center= -1.0D-27, -1.5D-28, 3.2D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.167550D+00 Symmetry=b2g + MO Center= 1.5D-40, 5.4D-42, 9.4D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.167552D+00 Symmetry=b3g + MO Center= 9.6D-42, -4.6D-40, 1.9D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.167555D+00 Symmetry=b1g + MO Center= -2.2D-39, 5.0D-40, 2.5D-42, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.167555D+00 Symmetry=ag + MO Center= -5.3D-28, -7.0D-28, 1.9D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.644536D+00 Symmetry=ag + MO Center= -9.3D-27, -8.7D-27, 1.0D-27, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848176 5 Ar s 14 -2.020924 5 Ar dxx + 17 -2.020924 5 Ar dyy 19 -2.020923 5 Ar dzz + 4 0.888864 5 Ar s 2 0.673564 5 Ar s + 1 -0.196265 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.685467 -4.342734 -4.342734 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.685430 -4.342715 -4.342715 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.685505 -4.342752 -4.342752 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.636 0.582 33.129 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.4 + 2 2 0 0.54E-02 0.14E-03 0.4 + 3 3 0 0.13E-01 0.53E-04 0.4 + 4 4 0 0.53E-02 0.16E-02 0.4 + 5 5 0 0.20E-03 0.11E-05 0.4 + 6 6 1 0.32E-06 0.39E-09 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.522331845239 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.840242257 a.u. 22.8642 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.21908 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70241 + Occ. 9 b2u --- Virt. 10 b1u 0.71165 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.522331845239 + Excitation energy = 0.840242257024 + Excited state energy = -526.682089588215 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.636 0.582 33.129 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.45E-01 0.10+100 0.4 + 2 2 0 0.34E-01 0.38E-02 0.4 + 3 3 0 0.11E+00 0.11E-01 0.4 + 4 4 0 0.54E-03 0.14E-02 0.4 + 5 5 1 0.54E-05 0.28E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.522331845239 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.813697580 a.u. 22.1418 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05385 + Occ. 7 b1u --- Virt. 12 b2u 0.70555 + Occ. 9 b2u --- Virt. 10 b1u 0.70661 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.522331845239 + Excitation energy = 0.813697580147 + Excited state energy = -526.708634265092 + + + Task times cpu: 5.2s wall: 5.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 107.1 + Time prior to 1st pass: 107.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4909140991 -5.27D+02 3.75D-03 5.60D-03 107.3 + d= 0,ls=0.0,diis 2 -527.4914184838 -5.04D-04 8.06D-04 2.68D-04 107.6 + d= 0,ls=0.0,diis 3 -527.4914385661 -2.01D-05 8.25D-05 2.24D-06 107.8 + d= 0,ls=0.0,diis 4 -527.4914388525 -2.86D-07 1.02D-05 2.64D-08 108.0 + d= 0,ls=0.0,diis 5 -527.4914388556 -3.08D-09 6.46D-07 1.00D-10 108.2 + + + Total DFT energy = -527.491438855606 + One electron energy = -728.423293074885 + Coulomb energy = 231.841205862941 + Exchange-Corr. energy = -30.909351643662 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000112348 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186136D+02 Symmetry=ag + MO Center= 1.7D-16, -1.9D-16, -1.9D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996319 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.235631D+01 Symmetry=ag + MO Center= -1.3D-31, 1.4D-31, 1.4D-31, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053042 5 Ar s 1 -0.313901 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.607727D+00 Symmetry=b1u + MO Center= -7.3D-32, 7.8D-32, 1.8D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998092 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.607727D+00 Symmetry=b3u + MO Center= -1.6D-16, -3.3D-33, 6.6D-32, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998092 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.607727D+00 Symmetry=b2u + MO Center= 3.7D-33, 1.8D-16, 7.8D-32, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998092 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.320294D+00 Symmetry=ag + MO Center= -6.4D-33, 2.3D-33, 4.7D-33, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.625390 5 Ar s 4 0.456548 5 Ar s + 2 0.388489 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.329667D-01 Symmetry=b1u + MO Center= 2.6D-31, -2.8D-31, 2.0D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.819253 5 Ar pz 13 0.329149 5 Ar pz + 7 -0.315618 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.329619D-01 Symmetry=b3u + MO Center= -1.8D-17, 1.2D-32, -2.4D-31, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.819260 5 Ar px 11 0.329141 5 Ar px + 5 -0.315620 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.329571D-01 Symmetry=b2u + MO Center= -1.3D-32, 2.0D-17, -2.8D-31, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.819267 5 Ar py 12 0.329133 5 Ar py + 6 -0.315622 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.889087D-01 Symmetry=b1u + MO Center= -2.3D-32, 2.4D-32, -7.6D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212775 5 Ar pz 10 -1.059784 5 Ar pz + 7 0.293443 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.889238D-01 Symmetry=b3u + MO Center= 7.0D-18, -1.0D-33, 2.1D-32, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212777 5 Ar px 8 -1.059778 5 Ar px + 5 0.293441 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.889389D-01 Symmetry=b2u + MO Center= 1.1D-33, -7.6D-18, 2.4D-32, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212779 5 Ar py 9 -1.059773 5 Ar py + 6 0.293439 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.016048D-01 Symmetry=ag + MO Center= 4.6D-26, -6.7D-26, -4.7D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968312 5 Ar s 3 -1.279188 5 Ar s + 14 -0.285441 5 Ar dxx 17 -0.285444 5 Ar dyy + 19 -0.285438 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.169644D+00 Symmetry=ag + MO Center= 1.5D-34, 1.2D-34, -1.3D-33, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.169644D+00 Symmetry=b2g + MO Center= 2.5D-37, -5.9D-40, -2.4D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.169647D+00 Symmetry=b3g + MO Center= 5.5D-40, -2.9D-37, 1.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.169649D+00 Symmetry=b1g + MO Center= -1.3D-37, -2.4D-37, -1.1D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.169650D+00 Symmetry=ag + MO Center= 6.2D-34, 3.6D-34, -2.6D-35, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.650939D+00 Symmetry=ag + MO Center= 7.0D-28, -1.6D-28, -6.6D-28, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848715 5 Ar s 14 -2.020905 5 Ar dxx + 17 -2.020905 5 Ar dyy 19 -2.020904 5 Ar dzz + 4 0.889138 5 Ar s 2 0.673939 5 Ar s + 1 -0.196404 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.660948 -4.330474 -4.330474 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.660911 -4.330455 -4.330455 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.660985 -4.330493 -4.330493 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.633 0.589 33.249 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.5 + 2 2 0 0.61E-02 0.15E-03 0.5 + 3 3 0 0.18E-01 0.90E-04 0.5 + 4 4 0 0.45E-02 0.18E-02 0.5 + 5 5 0 0.17E-03 0.80E-06 0.5 + 6 6 1 0.26E-06 0.28E-09 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.491438855606 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.844217681 a.u. 22.9723 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.21461 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70311 + Occ. 9 b2u --- Virt. 10 b1u -0.71096 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.491438855606 + Excitation energy = 0.844217680696 + Excited state energy = -526.647221174911 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.633 0.589 33.249 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.46E-01 0.10+100 0.5 + 2 2 0 0.45E-01 0.51E-02 0.5 + 3 3 0 0.91E-01 0.13E-01 0.5 + 4 4 0 0.45E-03 0.10E-02 0.5 + 5 5 1 0.29E-05 0.18E-08 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.491438855606 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.812362239 a.u. 22.1055 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05469 + Occ. 7 b1u --- Virt. 12 b2u 0.70561 + Occ. 9 b2u --- Virt. 10 b1u 0.70648 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.491438855606 + Excitation energy = 0.812362239277 + Excited state energy = -526.679076616329 + + + Task times cpu: 6.8s wall: 6.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 113.9 + Time prior to 1st pass: 113.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4266037217 -5.27D+02 3.66D-03 5.71D-03 114.1 + d= 0,ls=0.0,diis 2 -527.4270915433 -4.88D-04 7.92D-04 2.54D-04 114.3 + d= 0,ls=0.0,diis 3 -527.4271101221 -1.86D-05 8.66D-05 2.54D-06 114.6 + d= 0,ls=0.0,diis 4 -527.4271104504 -3.28D-07 1.07D-05 2.92D-08 114.8 + d= 0,ls=0.0,diis 5 -527.4271104538 -3.37D-09 6.62D-07 1.04D-10 115.0 + + + Total DFT energy = -527.427110453789 + One electron energy = -728.411241132588 + Coulomb energy = 231.828264668876 + Exchange-Corr. energy = -30.844133990076 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000112490 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.186014D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996315 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.235448D+01 Symmetry=ag + MO Center= 1.3D-13, -1.4D-13, -1.4D-13, r^2= 5.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053073 5 Ar s 1 -0.313920 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.604784D+00 Symmetry=b1u + MO Center= -5.9D-27, 6.6D-27, 1.3D-13, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998080 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.604784D+00 Symmetry=b3u + MO Center= -1.2D-13, 5.3D-27, 5.3D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998080 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.604784D+00 Symmetry=b2u + MO Center= -5.8D-27, 1.3D-13, 6.6D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998080 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.319775D+00 Symmetry=ag + MO Center= 7.5D-12, -8.2D-12, -8.2D-12, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624419 5 Ar s 4 0.456778 5 Ar s + 2 0.388347 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-6.324314D-01 Symmetry=b1u + MO Center= -1.1D-24, 1.2D-24, 7.1D-12, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.819069 5 Ar pz 13 0.329360 5 Ar pz + 7 -0.315591 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-6.324266D-01 Symmetry=b3u + MO Center= -6.5D-12, 9.7D-25, 9.7D-25, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.819076 5 Ar px 11 0.329352 5 Ar px + 5 -0.315593 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-6.324218D-01 Symmetry=b2u + MO Center= -1.1D-24, 7.1D-12, 1.2D-24, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.819083 5 Ar py 12 0.329343 5 Ar py + 6 -0.315595 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 5.901552D-01 Symmetry=b1u + MO Center= 2.3D-25, -2.6D-25, 1.2D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212718 5 Ar pz 10 -1.059926 5 Ar pz + 7 0.293515 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 5.901703D-01 Symmetry=b3u + MO Center= -1.1D-12, -2.1D-25, -2.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212720 5 Ar px 8 -1.059920 5 Ar px + 5 0.293512 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 5.901853D-01 Symmetry=b2u + MO Center= 2.3D-25, 1.2D-12, -2.6D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212722 5 Ar py 9 -1.059915 5 Ar py + 6 0.293510 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 7.026561D-01 Symmetry=ag + MO Center= 2.5D-25, -1.9D-25, 4.7D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.968207 5 Ar s 3 -1.279368 5 Ar s + 14 -0.285414 5 Ar dxx 17 -0.285417 5 Ar dyy + 19 -0.285411 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.169967D+00 Symmetry=ag + MO Center= -6.7D-29, 1.7D-28, 2.4D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.169968D+00 Symmetry=b2g + MO Center= -6.3D-39, 4.8D-40, 1.6D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.169970D+00 Symmetry=b3g + MO Center= -4.2D-40, 7.0D-39, 2.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.169973D+00 Symmetry=b1g + MO Center= -2.2D-37, 1.6D-37, -1.1D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.169973D+00 Symmetry=ag + MO Center= 4.8D-28, 8.8D-28, 5.7D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.652571D+00 Symmetry=ag + MO Center= 9.0D-28, 7.9D-28, 3.4D-27, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.848811 5 Ar s 14 -2.020906 5 Ar dxx + 17 -2.020906 5 Ar dyy 19 -2.020905 5 Ar dzz + 4 0.889251 5 Ar s 2 0.673974 5 Ar s + 1 -0.196414 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.663625 -4.331812 -4.331812 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.663588 -4.331794 -4.331794 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.663662 -4.331831 -4.331831 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.632 0.590 33.268 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.5 + 2 2 0 0.63E-02 0.15E-03 0.5 + 3 3 0 0.19E-01 0.10E-03 0.5 + 4 4 0 0.43E-02 0.19E-02 0.5 + 5 5 0 0.16E-03 0.74E-06 0.5 + 6 6 1 0.25E-06 0.26E-09 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.427110453789 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.844777378 a.u. 22.9876 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.21503 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70324 + Occ. 9 b2u --- Virt. 10 b1u -0.71083 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.427110453789 + Excitation energy = 0.844777377568 + Excited state energy = -526.582333076221 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.632 0.590 33.268 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.46E-01 0.10+100 0.5 + 2 2 0 0.45E-01 0.51E-02 0.5 + 3 3 0 0.91E-01 0.13E-01 0.5 + 4 4 0 0.45E-03 0.99E-03 0.5 + 5 5 1 0.30E-05 0.18E-08 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.427110453789 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.812931196 a.u. 22.1210 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 6 ag --- Virt. 16 b3g -0.05474 + Occ. 7 b1u --- Virt. 12 b2u 0.70561 + Occ. 9 b2u --- Virt. 10 b1u 0.70648 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.427110453789 + Excitation energy = 0.812931195507 + Excited state energy = -526.614179258282 + + + Task times cpu: 6.6s wall: 6.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 120.4 + Time prior to 1st pass: 120.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4330819185 -5.27D+02 5.89D-03 1.24D-01 120.7 + d= 0,ls=0.0,diis 2 -527.4352831503 -2.20D-03 2.64D-03 8.42D-04 120.9 + d= 0,ls=0.0,diis 3 -527.4353538193 -7.07D-05 1.05D-03 4.38D-04 121.2 + d= 0,ls=0.0,diis 4 -527.4354077609 -5.39D-05 1.90D-05 1.36D-07 121.4 + d= 0,ls=0.0,diis 5 -527.4354077786 -1.77D-08 3.32D-07 4.30D-11 121.7 + + + Total DFT energy = -527.435407778566 + One electron energy = -728.241147470101 + Coulomb energy = 231.625181772580 + Exchange-Corr. energy = -30.819442081045 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000113784 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.150896D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996235 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.113797D+01 Symmetry=ag + MO Center= -9.4D-13, 1.0D-12, 1.0D-12, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046427 5 Ar s 1 -0.311576 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.689885D+00 Symmetry=b1u + MO Center= -3.6D-25, 4.1D-25, -8.2D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995809 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.689884D+00 Symmetry=b3u + MO Center= 7.4D-13, 3.3D-25, 3.3D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995809 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.689884D+00 Symmetry=b2u + MO Center= -3.6D-25, -8.2D-13, 4.1D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995809 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.716725D-01 Symmetry=ag + MO Center= -7.7D-11, 8.4D-11, 8.4D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645159 5 Ar s 4 0.452596 5 Ar s + 2 0.397912 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.300978D-01 Symmetry=b1u + MO Center= 2.1D-22, -2.3D-22, -7.9D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.817382 5 Ar pz 13 0.331245 5 Ar pz + 7 -0.319290 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.300921D-01 Symmetry=b3u + MO Center= 7.2D-11, -1.9D-22, -1.9D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.817390 5 Ar px 11 0.331237 5 Ar px + 5 -0.319292 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.300864D-01 Symmetry=b2u + MO Center= 2.1D-22, -7.9D-11, -2.3D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.817397 5 Ar py 12 0.331228 5 Ar py + 6 -0.319294 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.354821D-01 Symmetry=b1u + MO Center= -2.0D-23, 2.3D-23, -5.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212205 5 Ar pz 10 -1.061172 5 Ar pz + 7 0.297205 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.354979D-01 Symmetry=b3u + MO Center= 5.1D-12, 1.9D-23, 1.9D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212207 5 Ar px 8 -1.061166 5 Ar px + 5 0.297203 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.355137D-01 Symmetry=b2u + MO Center= -2.0D-23, -5.6D-12, 2.3D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212210 5 Ar py 9 -1.061160 5 Ar py + 6 0.297200 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.338481D-01 Symmetry=ag + MO Center= 1.1D-25, -1.3D-25, -6.8D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958964 5 Ar s 3 -1.324070 5 Ar s + 14 -0.260507 5 Ar dxx 17 -0.260510 5 Ar dyy + 19 -0.260503 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.152001D-01 Symmetry=ag + MO Center= -5.2D-27, 5.7D-28, -6.6D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.152005D-01 Symmetry=b2g + MO Center= -1.3D-37, 3.4D-40, -1.4D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.152030D-01 Symmetry=b3g + MO Center= -4.0D-40, 8.9D-38, 4.3D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.152056D-01 Symmetry=b1g + MO Center= -3.6D-37, -1.7D-37, 3.5D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.152060D-01 Symmetry=ag + MO Center= 5.2D-27, -8.8D-28, -1.6D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.239096D+00 Symmetry=ag + MO Center= -1.9D-26, 4.4D-27, 3.1D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830551 5 Ar s 14 -2.024399 5 Ar dxx + 17 -2.024400 5 Ar dyy 19 -2.024399 5 Ar dzz + 4 0.911517 5 Ar s 2 0.678804 5 Ar s + 1 -0.197286 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.673837 -4.336919 -4.336919 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.673798 -4.336899 -4.336899 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.673877 -4.336939 -4.336939 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.430 0.435 23.553 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.5 + 2 2 0 0.59E-03 0.67E-04 0.5 + 3 3 0 0.29E-01 0.22E-03 0.5 + 4 4 1 0.15E-04 0.12E-03 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.435407778566 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.790042030 a.u. 21.4981 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.23592 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.68574 + Occ. 9 b2u --- Virt. 10 b1u 0.72776 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.435407778566 + Excitation energy = 0.790042030202 + Excited state energy = -526.645365748364 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.430 0.435 23.553 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.5 + 2 2 0 0.42E-01 0.13E-01 0.5 + 3 3 0 0.22E-02 0.21E-02 0.5 + 4 4 1 0.21E-05 0.49E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.435407778566 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.760722231 a.u. 20.7003 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70623 + Occ. 9 b2u --- Virt. 10 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.435407778566 + Excitation energy = 0.760722230962 + Excited state energy = -526.674685547604 + + + Task times cpu: 5.7s wall: 5.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 126.1 + Time prior to 1st pass: 126.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.2676902811 -5.27D+02 3.01D-03 4.32D-02 126.3 + d= 0,ls=0.0,diis 2 -527.2685014726 -8.11D-04 7.47D-04 8.47D-05 126.5 + d= 0,ls=0.0,diis 3 -527.2685114080 -9.94D-06 2.54D-04 2.65D-05 126.7 + d= 0,ls=0.0,diis 4 -527.2685144638 -3.06D-06 9.39D-06 2.42D-08 126.9 + d= 0,ls=0.0,diis 5 -527.2685144664 -2.57D-09 8.13D-07 1.65D-10 127.0 + + + Total DFT energy = -527.268514466413 + One electron energy = -728.148823558432 + Coulomb energy = 231.532425708804 + Exchange-Corr. energy = -30.652116616785 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000116783 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.165740D+02 Symmetry=ag + MO Center= -5.0D-16, 5.5D-16, 5.5D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996300 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.162620D+01 Symmetry=ag + MO Center= 3.4D-31, -3.7D-31, -3.7D-31, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048884 5 Ar s 1 -0.312384 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.057001D+00 Symmetry=b1u + MO Center= -5.7D-31, 6.8D-31, -5.1D-16, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996689 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.057000D+00 Symmetry=b3u + MO Center= 4.7D-16, 5.9D-31, 5.2D-31, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996689 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.057000D+00 Symmetry=b2u + MO Center= -6.5D-31, -5.1D-16, 6.8D-31, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996689 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.097956D+00 Symmetry=ag + MO Center= -2.8D-11, 3.1D-11, 3.1D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643804 5 Ar s 4 0.455089 5 Ar s + 2 0.395331 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.966813D-01 Symmetry=b1u + MO Center= 1.2D-23, -1.3D-23, -2.8D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.813544 5 Ar pz 13 0.335640 5 Ar pz + 7 -0.316597 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.966760D-01 Symmetry=b3u + MO Center= 2.6D-11, -1.1D-23, -1.0D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.813552 5 Ar px 11 0.335632 5 Ar px + 5 -0.316599 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.966707D-01 Symmetry=b2u + MO Center= 1.2D-23, -2.8D-11, -1.3D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.813559 5 Ar py 12 0.335623 5 Ar py + 6 -0.316601 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.995362D-01 Symmetry=b1u + MO Center= -1.6D-24, 1.8D-24, -2.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210996 5 Ar pz 10 -1.064144 5 Ar pz + 7 0.297133 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.995514D-01 Symmetry=b3u + MO Center= 2.4D-12, 1.5D-24, 1.5D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.210998 5 Ar px 8 -1.064138 5 Ar px + 5 0.297131 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.995667D-01 Symmetry=b2u + MO Center= -1.6D-24, -2.6D-12, 1.8D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211000 5 Ar py 9 -1.064132 5 Ar py + 6 0.297129 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.123212D-01 Symmetry=ag + MO Center= -1.1D-25, 6.6D-26, 7.6D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.963242 5 Ar s 3 -1.304375 5 Ar s + 14 -0.271331 5 Ar dxx 17 -0.271334 5 Ar dyy + 19 -0.271328 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.039253D+00 Symmetry=ag + MO Center= 6.7D-32, -2.8D-32, -2.5D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.039253D+00 Symmetry=b2g + MO Center= -2.2D-37, 1.4D-41, -7.0D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.039256D+00 Symmetry=b3g + MO Center= -3.5D-40, 2.5D-37, 1.0D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.039258D+00 Symmetry=b1g + MO Center= -9.1D-38, -6.7D-38, -1.4D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.039259D+00 Symmetry=ag + MO Center= -4.8D-28, 8.2D-28, -1.0D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.416785D+00 Symmetry=ag + MO Center= 4.6D-27, -5.6D-27, 1.5D-27, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.837446 5 Ar s 14 -2.022950 5 Ar dxx + 17 -2.022950 5 Ar dyy 19 -2.022949 5 Ar dzz + 4 0.901013 5 Ar s 2 0.676510 5 Ar s + 1 -0.196856 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.720810 -4.360405 -4.360405 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.720770 -4.360385 -4.360385 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.720849 -4.360425 -4.360425 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.497 0.500 27.108 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.4 + 2 2 0 0.16E-01 0.76E-04 0.4 + 3 3 0 0.43E-02 0.18E-02 0.4 + 4 4 0 0.40E-03 0.12E-04 0.4 + 5 5 1 0.82E-05 0.78E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.268514466413 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.797826955 a.u. 21.7100 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00716 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70298 + Occ. 9 b2u --- Virt. 10 b1u 0.71121 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.268514466413 + Excitation energy = 0.797826955000 + Excited state energy = -526.470687511413 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.497 0.500 27.108 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.35E-01 0.10+100 0.4 + 2 2 0 0.51E-01 0.61E-02 0.4 + 3 3 0 0.22E-01 0.10E-01 0.4 + 4 4 1 0.49E-04 0.56E-04 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.268514466413 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.767321385 a.u. 20.8799 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70595 + Occ. 9 b2u --- Virt. 10 b1u -0.70696 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.268514466413 + Excitation energy = 0.767321385340 + Excited state energy = -526.501193081073 + + + Task times cpu: 4.7s wall: 4.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 130.8 + Time prior to 1st pass: 130.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4839860632 -5.27D+02 5.63D-03 1.39D-01 131.0 + d= 0,ls=0.0,diis 2 -527.4864603449 -2.47D-03 1.93D-03 4.64D-04 131.2 + d= 0,ls=0.0,diis 3 -527.4864951576 -3.48D-05 8.08D-04 2.60D-04 131.4 + d= 0,ls=0.0,diis 4 -527.4865276634 -3.25D-05 1.66D-05 1.14D-07 131.6 + d= 0,ls=0.0,diis 5 -527.4865276776 -1.42D-08 4.42D-07 7.53D-11 131.8 + + + Total DFT energy = -527.486527677624 + One electron energy = -728.151677216958 + Coulomb energy = 231.527743906702 + Exchange-Corr. energy = -30.862594367368 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000115949 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.151152D+02 Symmetry=ag + MO Center= -9.8D-16, 1.1D-15, 1.1D-15, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996241 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.113932D+01 Symmetry=ag + MO Center= -9.4D-13, 1.0D-12, 1.0D-12, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045984 5 Ar s 1 -0.311419 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.694753D+00 Symmetry=b1u + MO Center= -2.7D-25, 3.1D-25, -8.6D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995710 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.694753D+00 Symmetry=b3u + MO Center= 7.8D-13, 2.5D-25, 2.5D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995710 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.694752D+00 Symmetry=b2u + MO Center= -2.7D-25, -8.6D-13, 3.1D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995710 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.689335D-01 Symmetry=ag + MO Center= -3.4D-28, 3.8D-28, 3.9D-28, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.653168 5 Ar s 4 0.452190 5 Ar s + 2 0.399438 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.278399D-01 Symmetry=b1u + MO Center= 3.7D-24, -4.2D-24, 4.2D-13, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.814603 5 Ar pz 13 0.334414 5 Ar pz + 7 -0.318674 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.278343D-01 Symmetry=b3u + MO Center= -3.8D-13, -3.4D-24, -3.4D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.814610 5 Ar px 11 0.334406 5 Ar px + 5 -0.318676 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.278286D-01 Symmetry=b2u + MO Center= 3.7D-24, 4.2D-13, -4.2D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.814618 5 Ar py 12 0.334397 5 Ar py + 6 -0.318678 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.245633D-01 Symmetry=b1u + MO Center= -1.3D-24, 1.4D-24, -5.9D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211335 5 Ar pz 10 -1.063304 5 Ar pz + 7 0.298194 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.245789D-01 Symmetry=b3u + MO Center= 5.4D-13, 1.2D-24, 1.2D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211337 5 Ar px 8 -1.063298 5 Ar px + 5 0.298192 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.245944D-01 Symmetry=b2u + MO Center= -1.3D-24, -5.9D-13, 1.4D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211339 5 Ar py 9 -1.063293 5 Ar py + 6 0.298190 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.302914D-01 Symmetry=ag + MO Center= -4.6D-28, 1.2D-25, -1.1D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959275 5 Ar s 3 -1.324040 5 Ar s + 14 -0.260169 5 Ar dxx 17 -0.260172 5 Ar dyy + 19 -0.260166 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.193398D-01 Symmetry=ag + MO Center= 7.8D-29, 4.3D-30, 1.2D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.193402D-01 Symmetry=b2g + MO Center= -7.4D-38, 2.6D-43, -5.8D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.193428D-01 Symmetry=b3g + MO Center= 3.6D-40, 8.3D-38, 5.4D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.193453D-01 Symmetry=b1g + MO Center= -5.1D-38, -5.0D-39, -3.2D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.193458D-01 Symmetry=ag + MO Center= -6.3D-29, 1.2D-30, -5.9D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.232297D+00 Symmetry=ag + MO Center= -4.8D-28, 5.2D-28, -5.2D-28, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.829216 5 Ar s 14 -2.024455 5 Ar dxx + 17 -2.024455 5 Ar dyy 19 -2.024454 5 Ar dzz + 4 0.911052 5 Ar s 2 0.678590 5 Ar s + 1 -0.197234 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.703181 -4.351591 -4.351591 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.703141 -4.351571 -4.351571 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.703222 -4.351611 -4.351611 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.428 0.425 23.195 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.4 + 2 2 0 0.14E-01 0.34E-03 0.4 + 3 3 0 0.56E-02 0.21E-02 0.4 + 4 4 1 0.24E-05 0.34E-05 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.486527677624 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.777544117 a.u. 21.1581 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00549 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70395 + Occ. 9 b2u --- Virt. 10 b1u 0.71025 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.486527677624 + Excitation energy = 0.777544117234 + Excited state energy = -526.708983560390 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.428 0.425 23.195 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.4 + 2 2 0 0.46E-01 0.11E-01 0.4 + 3 3 0 0.25E-02 0.29E-02 0.4 + 4 4 1 0.22E-05 0.63E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.486527677624 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.751749729 a.u. 20.4562 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70616 + Occ. 9 b2u --- Virt. 10 b1u -0.70735 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.486527677624 + Excitation energy = 0.751749729320 + Excited state energy = -526.734777948304 + + + Task times cpu: 4.7s wall: 4.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 135.5 + Time prior to 1st pass: 135.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.8261401857 -5.28D+02 5.70D-03 1.20D-01 135.7 + d= 0,ls=0.0,diis 2 -527.8283417731 -2.20D-03 2.51D-03 7.58D-04 135.9 + d= 0,ls=0.0,diis 3 -527.8284052528 -6.35D-05 1.01D-03 4.00D-04 136.1 + d= 0,ls=0.0,diis 4 -527.8284545462 -4.93D-05 2.02D-05 1.53D-07 136.3 + d= 0,ls=0.0,diis 5 -527.8284545660 -1.98D-08 3.64D-07 5.11D-11 136.5 + + + Total DFT energy = -527.828454565953 + One electron energy = -728.227700657035 + Coulomb energy = 231.610722018453 + Exchange-Corr. energy = -31.211475927371 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000114253 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.151223D+02 Symmetry=ag + MO Center= -9.1D-16, 9.9D-16, 9.9D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996260 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.116258D+01 Symmetry=ag + MO Center= -8.4D-13, 9.3D-13, 9.3D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046485 5 Ar s 1 -0.311541 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.710860D+00 Symmetry=b1u + MO Center= -2.8D-25, 3.1D-25, -7.3D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995763 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.710860D+00 Symmetry=b3u + MO Center= 6.6D-13, 2.5D-25, 2.5D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995763 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.710859D+00 Symmetry=b2u + MO Center= -2.8D-25, -7.3D-13, 3.1D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995763 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.929535D-01 Symmetry=ag + MO Center= 1.6D-27, -1.8D-27, -1.8D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647913 5 Ar s 4 0.452565 5 Ar s + 2 0.398282 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.509136D-01 Symmetry=b1u + MO Center= 5.3D-24, -6.0D-24, 4.9D-13, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.816779 5 Ar pz 13 0.331933 5 Ar pz + 7 -0.319200 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.509079D-01 Symmetry=b3u + MO Center= -4.5D-13, -4.9D-24, -4.9D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.816787 5 Ar px 11 0.331925 5 Ar px + 5 -0.319202 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.509023D-01 Symmetry=b2u + MO Center= 5.3D-24, 4.9D-13, -6.0D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.816794 5 Ar py 12 0.331916 5 Ar py + 6 -0.319204 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.128798D-01 Symmetry=b1u + MO Center= -1.8D-24, 2.0D-24, -6.9D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212017 5 Ar pz 10 -1.061635 5 Ar pz + 7 0.297455 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.128956D-01 Symmetry=b3u + MO Center= 6.3D-13, 1.6D-24, 1.6D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212019 5 Ar px 8 -1.061629 5 Ar px + 5 0.297453 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.129114D-01 Symmetry=b2u + MO Center= -1.8D-24, -6.9D-13, 2.0D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212021 5 Ar py 9 -1.061623 5 Ar py + 6 0.297451 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.104826D-01 Symmetry=ag + MO Center= 3.6D-26, -2.4D-25, -1.0D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958989 5 Ar s 3 -1.324345 5 Ar s + 14 -0.260257 5 Ar dxx 17 -0.260260 5 Ar dyy + 19 -0.260254 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.948808D-01 Symmetry=ag + MO Center= 6.8D-29, -8.0D-29, -3.0D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.948812D-01 Symmetry=b2g + MO Center= 5.3D-37, 3.6D-40, -7.4D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.948837D-01 Symmetry=b3g + MO Center= -1.3D-39, -6.0D-37, -9.6D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.948863D-01 Symmetry=b1g + MO Center= 8.7D-38, -7.3D-37, 4.6D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.948867D-01 Symmetry=ag + MO Center= 4.6D-29, 2.3D-29, -7.5D-31, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.215836D+00 Symmetry=ag + MO Center= -1.3D-27, 4.8D-27, 5.8D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.829990 5 Ar s 14 -2.024434 5 Ar dxx + 17 -2.024434 5 Ar dyy 19 -2.024433 5 Ar dzz + 4 0.911479 5 Ar s 2 0.678499 5 Ar s + 1 -0.197165 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.679916 -4.339958 -4.339958 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.679876 -4.339938 -4.339938 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.679956 -4.339978 -4.339978 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.451 0.413 23.505 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.4 + 2 2 0 0.48E-03 0.66E-04 0.4 + 3 3 0 0.27E-01 0.12E-03 0.4 + 4 4 1 0.19E-04 0.14E-03 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.828454565953 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.788395179 a.u. 21.4533 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.23688 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.68006 + Occ. 9 b2u --- Virt. 10 b1u 0.73308 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.828454565953 + Excitation energy = 0.788395178624 + Excited state energy = -527.040059387329 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.451 0.413 23.505 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.4 + 2 2 0 0.46E-01 0.10E-01 0.4 + 3 3 0 0.25E-02 0.28E-02 0.4 + 4 4 1 0.24E-05 0.64E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.828454565953 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.763617461 a.u. 20.7791 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70615 + Occ. 9 b2u --- Virt. 10 b1u -0.70738 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.828454565953 + Excitation energy = 0.763617460772 + Excited state energy = -527.064837105181 + + + Task times cpu: 4.6s wall: 4.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 140.1 + Time prior to 1st pass: 140.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4268558037 -5.27D+02 5.84D-03 1.24D-01 140.4 + d= 0,ls=0.0,diis 2 -527.4290483786 -2.19D-03 2.59D-03 8.10D-04 140.6 + d= 0,ls=0.0,diis 3 -527.4291163523 -6.80D-05 1.03D-03 4.21D-04 140.8 + d= 0,ls=0.0,diis 4 -527.4291682751 -5.19D-05 1.87D-05 1.32D-07 141.1 + d= 0,ls=0.0,diis 5 -527.4291682923 -1.72D-08 3.33D-07 4.32D-11 141.3 + + + Total DFT energy = -527.429168292266 + One electron energy = -728.236280176831 + Coulomb energy = 231.619939877448 + Exchange-Corr. energy = -30.812827992883 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000113870 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.150896D+02 Symmetry=ag + MO Center= -2.7D-16, 3.0D-16, 3.0D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996235 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.113782D+01 Symmetry=ag + MO Center= -2.1D-13, 2.3D-13, 2.3D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046429 5 Ar s 1 -0.311577 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.689739D+00 Symmetry=b1u + MO Center= -5.9D-27, 6.7D-27, -1.4D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995810 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.689738D+00 Symmetry=b3u + MO Center= 1.3D-14, 5.4D-27, 5.4D-27, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995810 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.689738D+00 Symmetry=b2u + MO Center= -5.9D-27, -1.4D-14, 6.7D-27, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995810 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.715140D-01 Symmetry=ag + MO Center= -6.9D-11, 7.6D-11, 7.6D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645103 5 Ar s 4 0.452677 5 Ar s + 2 0.397909 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.299655D-01 Symmetry=b1u + MO Center= 1.9D-22, -2.1D-22, -7.1D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.817272 5 Ar pz 13 0.331371 5 Ar pz + 7 -0.319257 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.299598D-01 Symmetry=b3u + MO Center= 6.4D-11, -1.7D-22, -1.7D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.817280 5 Ar px 11 0.331363 5 Ar px + 5 -0.319259 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.299542D-01 Symmetry=b2u + MO Center= 1.9D-22, -7.1D-11, -2.1D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.817287 5 Ar py 12 0.331354 5 Ar py + 6 -0.319261 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.354876D-01 Symmetry=b1u + MO Center= -2.1D-23, 2.3D-23, -5.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212171 5 Ar pz 10 -1.061257 5 Ar pz + 7 0.297236 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.355033D-01 Symmetry=b3u + MO Center= 5.1D-12, 1.9D-23, 1.9D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212173 5 Ar px 8 -1.061251 5 Ar px + 5 0.297234 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.355191D-01 Symmetry=b2u + MO Center= -2.1D-23, -5.6D-12, 2.3D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212175 5 Ar py 9 -1.061245 5 Ar py + 6 0.297232 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.338785D-01 Symmetry=ag + MO Center= 7.7D-26, 5.7D-26, 4.6D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958962 5 Ar s 3 -1.324027 5 Ar s + 14 -0.260544 5 Ar dxx 17 -0.260547 5 Ar dyy + 19 -0.260541 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.153689D-01 Symmetry=ag + MO Center= 5.7D-27, 4.4D-28, 3.3D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.153693D-01 Symmetry=b2g + MO Center= -3.2D-37, 8.2D-40, 4.1D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.153719D-01 Symmetry=b3g + MO Center= -9.3D-40, 4.5D-37, 7.6D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.153744D-01 Symmetry=b1g + MO Center= -3.7D-38, 4.2D-37, 1.4D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.153748D-01 Symmetry=ag + MO Center= 3.7D-27, 5.4D-27, -1.1D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.239257D+00 Symmetry=ag + MO Center= 1.3D-26, -2.1D-26, -9.8D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830576 5 Ar s 14 -2.024395 5 Ar dxx + 17 -2.024395 5 Ar dyy 19 -2.024394 5 Ar dzz + 4 0.911481 5 Ar s 2 0.678801 5 Ar s + 1 -0.197287 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.675218 -4.337609 -4.337609 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.675178 -4.337589 -4.337589 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.675258 -4.337629 -4.337629 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.430 0.435 23.550 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.5 + 2 2 0 0.58E-03 0.67E-04 0.5 + 3 3 0 0.29E-01 0.22E-03 0.5 + 4 4 1 0.15E-04 0.12E-03 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.429168292266 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.789922454 a.u. 21.4949 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.23614 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.68547 + Occ. 9 b2u --- Virt. 10 b1u 0.72802 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.429168292266 + Excitation energy = 0.789922453778 + Excited state energy = -526.639245838488 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.430 0.435 23.550 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.5 + 2 2 0 0.42E-01 0.13E-01 0.5 + 3 3 0 0.22E-02 0.21E-02 0.5 + 4 4 1 0.21E-05 0.49E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.429168292266 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.760733583 a.u. 20.7006 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70623 + Occ. 9 b2u --- Virt. 10 b1u -0.70727 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.429168292266 + Excitation energy = 0.760733582580 + Excited state energy = -526.668434709686 + + + Task times cpu: 5.5s wall: 5.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 145.6 + Time prior to 1st pass: 145.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.3996337085 -5.27D+02 5.52D-03 1.13D-01 146.0 + d= 0,ls=0.0,diis 2 -527.4015845814 -1.95D-03 2.52D-03 7.59D-04 146.4 + d= 0,ls=0.0,diis 3 -527.4019941676 -4.10D-04 9.20D-04 3.22D-04 146.8 + d= 0,ls=0.0,diis 4 -527.4020302546 -3.61D-05 8.31D-05 7.36D-07 147.1 + d= 0,ls=0.0,diis 5 -527.4020303909 -1.36D-07 1.94D-05 9.95D-08 147.5 + d= 0,ls=0.0,diis 6 -527.4020304061 -1.51D-08 9.69D-07 2.01D-10 147.9 + + + Total DFT energy = -527.402030406057 + One electron energy = -728.209418465723 + Coulomb energy = 231.591749796099 + Exchange-Corr. energy = -30.784361736432 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000114673 + + Total iterative time = 2.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.150452D+02 Symmetry=ag + MO Center= -1.1D-15, 1.2D-15, 1.2D-15, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996236 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.113366D+01 Symmetry=ag + MO Center= -1.1D-12, 1.2D-12, 1.2D-12, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046802 5 Ar s 1 -0.311696 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.683023D+00 Symmetry=b1u + MO Center= -4.0D-25, 4.6D-25, -9.5D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995881 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.683023D+00 Symmetry=b3u + MO Center= 8.6D-13, 3.7D-25, 3.7D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995881 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.683022D+00 Symmetry=b2u + MO Center= -4.0D-25, -9.4D-13, 4.6D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995881 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.654519D-01 Symmetry=ag + MO Center= -8.1D-11, 8.9D-11, 8.9D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645216 5 Ar s 4 0.451219 5 Ar s + 2 0.397458 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.242100D-01 Symmetry=b1u + MO Center= 1.8D-22, -2.1D-22, -8.3D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.816229 5 Ar pz 13 0.332563 5 Ar pz + 7 -0.318836 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.242043D-01 Symmetry=b3u + MO Center= 7.6D-11, -1.7D-22, -1.7D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.816237 5 Ar px 11 0.332555 5 Ar px + 5 -0.318838 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.241986D-01 Symmetry=b2u + MO Center= 1.8D-22, -8.3D-11, -2.1D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.816244 5 Ar py 12 0.332546 5 Ar py + 6 -0.318840 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.350457D-01 Symmetry=b1u + MO Center= -2.0D-23, 2.3D-23, -6.4D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211844 5 Ar pz 10 -1.062062 5 Ar pz + 7 0.297449 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.350613D-01 Symmetry=b3u + MO Center= 5.8D-12, 1.9D-23, 1.9D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211846 5 Ar px 8 -1.062056 5 Ar px + 5 0.297447 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.350770D-01 Symmetry=b2u + MO Center= -2.0D-23, -6.4D-12, 2.3D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211849 5 Ar py 9 -1.062050 5 Ar py + 6 0.297445 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.383158D-01 Symmetry=ag + MO Center= -1.0D-25, 9.0D-26, 4.4D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959050 5 Ar s 3 -1.324477 5 Ar s + 14 -0.260080 5 Ar dxx 17 -0.260083 5 Ar dyy + 19 -0.260076 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.171328D-01 Symmetry=ag + MO Center= -2.5D-27, -2.5D-27, 1.9D-26, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.171332D-01 Symmetry=b2g + MO Center= 2.4D-37, 1.9D-41, -2.1D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.171358D-01 Symmetry=b3g + MO Center= -1.8D-41, -1.6D-37, -3.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.171383D-01 Symmetry=b1g + MO Center= 6.0D-38, -2.0D-37, -1.6D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.171387D-01 Symmetry=ag + MO Center= -2.5D-27, -6.3D-27, 2.0D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.237649D+00 Symmetry=ag + MO Center= -1.5D-26, -6.0D-27, 2.3D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830390 5 Ar s 14 -2.024448 5 Ar dxx + 17 -2.024448 5 Ar dyy 19 -2.024447 5 Ar dzz + 4 0.912015 5 Ar s 2 0.678490 5 Ar s + 1 -0.197170 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.685629 -4.342815 -4.342815 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.685589 -4.342795 -4.342795 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.685669 -4.342835 -4.342835 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.424 0.435 23.381 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.97E-02 0.10+100 0.7 + 2 2 0 0.15E-02 0.80E-04 0.7 + 3 3 0 0.15E-01 0.66E-03 0.7 + 4 4 1 0.76E-05 0.22E-04 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.402030406057 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.786559481 a.u. 21.4034 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01851 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.69644 + Occ. 9 b2u --- Virt. 10 b1u -0.71761 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.402030406057 + Excitation energy = 0.786559480517 + Excited state energy = -526.615470925540 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.424 0.435 23.381 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 0.7 + 2 2 0 0.43E-01 0.56E-02 0.7 + 3 3 0 0.32E-02 0.41E-02 0.7 + 4 4 1 0.33E-05 0.11E-05 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.402030406057 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.768121399 a.u. 20.9017 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70592 + Occ. 9 b2u --- Virt. 10 b1u -0.70761 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.402030406057 + Excitation energy = 0.768121399481 + Excited state energy = -526.633909006576 + + + Task times cpu: 7.7s wall: 7.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 153.3 + Time prior to 1st pass: 153.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4142428574 -5.27D+02 5.18D-03 1.08D-01 153.7 + d= 0,ls=0.0,diis 2 -527.4161339674 -1.89D-03 2.14D-03 5.61D-04 154.1 + d= 0,ls=0.0,diis 3 -527.4163966872 -2.63D-04 7.78D-04 2.31D-04 154.5 + d= 0,ls=0.0,diis 4 -527.4164225408 -2.59D-05 6.93D-05 5.30D-07 154.9 + d= 0,ls=0.0,diis 5 -527.4164226414 -1.01D-07 1.51D-05 6.15D-08 155.3 + d= 0,ls=0.0,diis 6 -527.4164226504 -9.02D-09 7.49D-07 1.21D-10 155.7 + + + Total DFT energy = -527.416422650405 + One electron energy = -728.183527812169 + Coulomb energy = 231.564038471206 + Exchange-Corr. energy = -30.796933309441 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000115206 + + Total iterative time = 2.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.151269D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996257 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.115637D+01 Symmetry=ag + MO Center= -1.5D-13, 1.6D-13, 1.6D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046889 5 Ar s 1 -0.311685 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.698429D+00 Symmetry=b1u + MO Center= 6.1D-27, -6.9D-27, 1.7D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995879 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.698429D+00 Symmetry=b3u + MO Center= -1.5D-14, -5.5D-27, -5.5D-27, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995879 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.698428D+00 Symmetry=b2u + MO Center= 6.1D-27, 1.7D-14, -6.9D-27, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995879 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.716253D-01 Symmetry=ag + MO Center= -6.6D-11, 7.2D-11, 7.2D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645615 5 Ar s 4 0.451655 5 Ar s + 2 0.397471 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.274773D-01 Symmetry=b1u + MO Center= 1.3D-22, -1.5D-22, -6.7D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.815546 5 Ar pz 13 0.333342 5 Ar pz + 7 -0.318646 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.274717D-01 Symmetry=b3u + MO Center= 6.1D-11, -1.2D-22, -1.2D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815554 5 Ar px 11 0.333334 5 Ar px + 5 -0.318648 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.274660D-01 Symmetry=b2u + MO Center= 1.3D-22, -6.7D-11, -1.5D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815561 5 Ar py 12 0.333325 5 Ar py + 6 -0.318650 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.373761D-01 Symmetry=b1u + MO Center= -1.6D-23, 1.8D-23, -5.7D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211630 5 Ar pz 10 -1.062586 5 Ar pz + 7 0.297660 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.373917D-01 Symmetry=b3u + MO Center= 5.2D-12, 1.5D-23, 1.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211632 5 Ar px 8 -1.062580 5 Ar px + 5 0.297658 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.374074D-01 Symmetry=b2u + MO Center= -1.6D-23, -5.7D-12, 1.8D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211635 5 Ar py 9 -1.062575 5 Ar py + 6 0.297656 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.409019D-01 Symmetry=ag + MO Center= -2.5D-26, -4.7D-27, 2.5D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959252 5 Ar s 3 -1.323442 5 Ar s + 14 -0.260679 5 Ar dxx 17 -0.260682 5 Ar dyy + 19 -0.260676 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.230222D-01 Symmetry=ag + MO Center= 5.1D-29, 1.3D-27, -5.3D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.230226D-01 Symmetry=b2g + MO Center= 2.4D-38, -5.9D-41, -3.4D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.230251D-01 Symmetry=b3g + MO Center= -8.1D-41, -5.8D-38, -4.6D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.230276D-01 Symmetry=b1g + MO Center= 3.5D-38, -1.2D-38, -6.0D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.230281D-01 Symmetry=ag + MO Center= -1.8D-28, 2.6D-27, 4.5D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.244396D+00 Symmetry=ag + MO Center= -2.6D-27, 2.1D-26, 1.4D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.830679 5 Ar s 14 -2.024371 5 Ar dxx + 17 -2.024372 5 Ar dyy 19 -2.024371 5 Ar dzz + 4 0.911366 5 Ar s 2 0.678351 5 Ar s + 1 -0.197126 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.693870 -4.346935 -4.346935 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.693830 -4.346915 -4.346915 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.693910 -4.346955 -4.346955 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.427 0.437 23.534 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.96E-02 0.10+100 0.7 + 2 2 0 0.20E-02 0.82E-04 0.7 + 3 3 0 0.15E-01 0.80E-03 0.7 + 4 4 1 0.90E-05 0.24E-04 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.416422650405 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.786270561 a.u. 21.3955 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01543 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.69823 + Occ. 9 b2u --- Virt. 10 b1u -0.71587 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.416422650405 + Excitation energy = 0.786270561305 + Excited state energy = -526.630152089100 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.427 0.437 23.534 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 0.7 + 2 2 0 0.38E-01 0.41E-02 0.6 + 3 3 0 0.43E-02 0.47E-02 0.6 + 4 4 1 0.46E-05 0.19E-05 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.416422650405 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.769665117 a.u. 20.9437 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u 0.70582 + Occ. 9 b2u --- Virt. 10 b1u 0.70770 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.416422650405 + Excitation energy = 0.769665116857 + Excited state energy = -526.646757533548 + + + Task times cpu: 7.7s wall: 7.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 161.0 + Time prior to 1st pass: 161.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5131779295 -5.28D+02 6.99D-03 8.83D-02 161.4 + d= 0,ls=0.0,diis 2 -527.5148035162 -1.63D-03 4.10D-03 2.19D-03 161.8 + d= 0,ls=0.0,diis 3 -527.5153969681 -5.93D-04 1.44D-03 7.94D-04 162.2 + d= 0,ls=0.0,diis 4 -527.5154870395 -9.01D-05 8.44D-05 7.20D-07 162.5 + d= 0,ls=0.0,diis 5 -527.5154871642 -1.25D-07 2.16D-05 1.14D-07 162.9 + d= 0,ls=0.0,diis 6 -527.5154871822 -1.79D-08 1.23D-06 3.24D-10 163.3 + + + Total DFT energy = -527.515487182151 + One electron energy = -728.406476862718 + Coulomb energy = 231.807144214107 + Exchange-Corr. energy = -30.916154533540 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111634 + + Total iterative time = 2.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.151189D+02 Symmetry=ag + MO Center= -3.3D-16, 3.7D-16, 3.7D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996206 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.117680D+01 Symmetry=ag + MO Center= -2.6D-13, 2.9D-13, 2.9D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047785 5 Ar s 1 -0.312086 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.723693D+00 Symmetry=b1u + MO Center= -2.5D-26, 2.8D-26, -5.0D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996376 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.723693D+00 Symmetry=b3u + MO Center= 4.6D-14, 2.2D-26, 2.2D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996376 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.723692D+00 Symmetry=b2u + MO Center= -2.5D-26, -5.0D-14, 2.8D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996376 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.748285D-01 Symmetry=ag + MO Center= -7.9D-11, 8.7D-11, 8.7D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643787 5 Ar s 4 0.448644 5 Ar s + 2 0.396069 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.299923D-01 Symmetry=b1u + MO Center= 2.5D-22, -2.8D-22, -8.1D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.820153 5 Ar pz 13 0.328089 5 Ar pz + 7 -0.319051 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.299866D-01 Symmetry=b3u + MO Center= 7.3D-11, -2.3D-22, -2.3D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820160 5 Ar px 11 0.328080 5 Ar px + 5 -0.319053 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.299810D-01 Symmetry=b2u + MO Center= 2.5D-22, -8.1D-11, -2.8D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820167 5 Ar py 12 0.328072 5 Ar py + 6 -0.319055 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.429380D-01 Symmetry=b1u + MO Center= -2.7D-23, 3.0D-23, -6.3D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213063 5 Ar pz 10 -1.059050 5 Ar pz + 7 0.295557 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.429537D-01 Symmetry=b3u + MO Center= 5.8D-12, 2.4D-23, 2.4D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213066 5 Ar px 8 -1.059045 5 Ar px + 5 0.295555 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.429695D-01 Symmetry=b2u + MO Center= -2.7D-23, -6.3D-12, 3.0D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213068 5 Ar py 9 -1.059039 5 Ar py + 6 0.295552 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.431512D-01 Symmetry=ag + MO Center= -2.7D-26, 7.7D-27, 9.5D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960070 5 Ar s 3 -1.321411 5 Ar s + 14 -0.261359 5 Ar dxx 17 -0.261362 5 Ar dyy + 19 -0.261355 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.201206D-01 Symmetry=ag + MO Center= 3.0D-27, -2.1D-27, 2.7D-26, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.201210D-01 Symmetry=b2g + MO Center= 7.5D-38, -2.6D-40, -7.0D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.201236D-01 Symmetry=b3g + MO Center= -2.5D-40, 2.1D-38, 5.4D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.201261D-01 Symmetry=b1g + MO Center= -4.1D-38, -3.1D-49, -2.5D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.201265D-01 Symmetry=ag + MO Center= 3.6D-27, 1.3D-26, -2.1D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.255179D+00 Symmetry=ag + MO Center= 1.5D-26, -1.4D-27, -8.7D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.831657 5 Ar s 14 -2.024264 5 Ar dxx + 17 -2.024265 5 Ar dyy 19 -2.024264 5 Ar dzz + 4 0.911093 5 Ar s 2 0.677785 5 Ar s + 1 -0.197030 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.637668 -4.318834 -4.318834 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.637629 -4.318814 -4.318814 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.637708 -4.318854 -4.318854 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.430 0.443 23.753 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.93E-02 0.10+100 0.6 + 2 2 0 0.17E-02 0.64E-04 0.6 + 3 3 0 0.19E-01 0.69E-03 0.6 + 4 4 1 0.11E-04 0.39E-04 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.515487182151 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.792916649 a.u. 21.5764 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.22946 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.69698 + Occ. 9 b2u --- Virt. 10 b1u -0.71703 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.515487182151 + Excitation energy = 0.792916649292 + Excited state energy = -526.722570532859 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.430 0.443 23.753 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.6 + 2 2 0 0.36E-01 0.39E-02 0.6 + 3 3 0 0.44E-02 0.48E-02 0.6 + 4 4 1 0.51E-05 0.19E-05 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.515487182151 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.778086805 a.u. 21.1728 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u 0.70577 + Occ. 9 b2u --- Virt. 10 b1u 0.70769 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.515487182151 + Excitation energy = 0.778086805121 + Excited state energy = -526.737400377030 + + + Task times cpu: 7.5s wall: 7.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 168.5 + Time prior to 1st pass: 168.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4021235702 -5.27D+02 4.77D-03 8.68D-02 169.0 + d= 0,ls=0.0,diis 2 -527.4036696902 -1.55D-03 1.94D-03 4.83D-04 169.5 + d= 0,ls=0.0,diis 3 -527.4045599034 -8.90D-04 5.87D-04 1.32D-04 169.9 + d= 0,ls=0.0,diis 4 -527.4045725134 -1.26D-05 1.34D-04 1.48D-06 170.4 + d= 0,ls=0.0,diis 5 -527.4045727358 -2.22D-07 4.59D-05 4.76D-07 170.9 + d= 0,ls=0.0,diis 6 -527.4045728167 -8.09D-08 3.02D-06 1.93D-09 171.4 + + + Total DFT energy = -527.404572816678 + One electron energy = -728.184890503685 + Coulomb energy = 231.567157878189 + Exchange-Corr. energy = -30.786840191182 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000115323 + + Total iterative time = 2.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.153710D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996264 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.124877D+01 Symmetry=ag + MO Center= -5.7D-13, 6.2D-13, 6.2D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047570 5 Ar s 1 -0.311920 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.764976D+00 Symmetry=b1u + MO Center= -1.2D-25, 1.4D-25, -4.8D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996052 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.764976D+00 Symmetry=b3u + MO Center= 4.4D-13, 1.1D-25, 1.1D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996052 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.764975D+00 Symmetry=b2u + MO Center= -1.2D-25, -4.8D-13, 1.4D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996052 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.990256D-01 Symmetry=ag + MO Center= 4.5D-28, -5.0D-28, -5.0D-28, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.642441 5 Ar s 4 0.451109 5 Ar s + 2 0.396261 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.433710D-01 Symmetry=b1u + MO Center= 2.4D-24, -2.7D-24, 3.4D-13, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.815387 5 Ar pz 13 0.333528 5 Ar pz + 7 -0.318286 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.433654D-01 Symmetry=b3u + MO Center= -3.1D-13, -2.2D-24, -2.2D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815395 5 Ar px 11 0.333519 5 Ar px + 5 -0.318288 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.433598D-01 Symmetry=b2u + MO Center= 2.4D-24, 3.4D-13, -2.7D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815402 5 Ar py 12 0.333510 5 Ar py + 6 -0.318290 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.478323D-01 Symmetry=b1u + MO Center= -8.2D-25, 9.2D-25, -4.8D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211579 5 Ar pz 10 -1.062714 5 Ar pz + 7 0.297465 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.478481D-01 Symmetry=b3u + MO Center= 4.4D-13, 7.4D-25, 7.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211582 5 Ar px 8 -1.062708 5 Ar px + 5 0.297463 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.478639D-01 Symmetry=b2u + MO Center= -8.2D-25, -4.8D-13, 9.2D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211584 5 Ar py 9 -1.062702 5 Ar py + 6 0.297461 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.510336D-01 Symmetry=ag + MO Center= 4.8D-27, -2.8D-26, -5.6D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960923 5 Ar s 3 -1.316282 5 Ar s + 14 -0.264493 5 Ar dxx 17 -0.264496 5 Ar dyy + 19 -0.264490 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.393714D-01 Symmetry=ag + MO Center= -8.2D-29, -2.6D-29, -1.1D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.393718D-01 Symmetry=b2g + MO Center= 8.9D-38, 1.5D-39, 1.6D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.393744D-01 Symmetry=b3g + MO Center= -1.3D-39, -1.0D-37, -5.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.393769D-01 Symmetry=b1g + MO Center= 5.1D-38, 1.6D-37, -5.2D-48, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.393773D-01 Symmetry=ag + MO Center= -1.4D-29, -1.7D-30, 3.5D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.270883D+00 Symmetry=ag + MO Center= 4.2D-28, 7.4D-28, 4.1D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.833656 5 Ar s 14 -2.023863 5 Ar dxx + 17 -2.023863 5 Ar dyy 19 -2.023862 5 Ar dzz + 4 0.908035 5 Ar s 2 0.678008 5 Ar s + 1 -0.197138 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.695983 -4.347991 -4.347991 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.695942 -4.347971 -4.347971 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.696023 -4.348011 -4.348011 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.443 0.448 24.251 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.95E-02 0.10+100 0.6 + 2 2 0 0.90E-03 0.52E-04 0.7 + 3 3 0 0.34E-01 0.21E-03 0.6 + 4 4 1 0.67E-04 0.24E-03 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.404572816678 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.789494539 a.u. 21.4832 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.23908 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.69057 + Occ. 9 b2u --- Virt. 10 b1u 0.72321 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.404572816678 + Excitation energy = 0.789494539094 + Excited state energy = -526.615078277584 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.443 0.448 24.251 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.6 + 2 2 0 0.48E-01 0.58E-02 0.6 + 3 3 0 0.57E-02 0.53E-02 0.6 + 4 4 1 0.68E-05 0.34E-05 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.404572816678 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.769089240 a.u. 20.9280 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70603 + Occ. 9 b2u --- Virt. 10 b1u -0.70750 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.404572816678 + Excitation energy = 0.769089240118 + Excited state energy = -526.635483576560 + + + Task times cpu: 8.2s wall: 8.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 176.7 + Time prior to 1st pass: 176.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5159363544 -5.28D+02 9.65D-03 1.56D-01 177.1 + d= 0,ls=0.0,diis 2 -527.5169421350 -1.01D-03 6.25D-03 4.36D-03 177.4 + d= 0,ls=0.0,diis 3 -527.5193643879 -2.42D-03 2.17D-03 1.70D-03 177.8 + d= 0,ls=0.0,diis 4 -527.5195322554 -1.68D-04 5.47D-04 1.76D-05 178.1 + d= 0,ls=0.0,diis 5 -527.5195333535 -1.10D-06 2.50D-04 1.40D-05 178.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -527.5195358043 -2.45D-06 1.35D-05 3.82D-08 178.9 + d= 0,ls=0.0,diis 7 -527.5195358126 -8.29D-09 1.23D-07 1.24D-12 179.2 + + + Total DFT energy = -527.519535812634 + One electron energy = -728.485266897676 + Coulomb energy = 231.889010701070 + Exchange-Corr. energy = -30.923279616028 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000110548 + + Total iterative time = 2.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141732D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996091 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.088465D+01 Symmetry=ag + MO Center= -9.3D-14, 1.0D-13, 1.0D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046430 5 Ar s 1 -0.311793 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.519447D+00 Symmetry=b1u + MO Center= 1.7D-25, -1.9D-25, 2.3D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996176 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.519446D+00 Symmetry=b3u + MO Center= -2.1D-13, -1.5D-25, -1.5D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996176 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.519446D+00 Symmetry=b2u + MO Center= 1.7D-25, 2.3D-13, -1.9D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996176 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.841120D-01 Symmetry=ag + MO Center= -1.2D-10, 1.3D-10, 1.3D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655794 5 Ar s 4 0.447226 5 Ar s + 2 0.399142 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.780016D-01 Symmetry=b1u + MO Center= 5.3D-22, -6.0D-22, -1.2D-10, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.821574 5 Ar pz 13 0.326456 5 Ar pz + 7 -0.319817 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.779958D-01 Symmetry=b3u + MO Center= 1.1D-10, -4.8D-22, -4.8D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.821581 5 Ar px 11 0.326447 5 Ar px + 5 -0.319819 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.779899D-01 Symmetry=b2u + MO Center= 5.3D-22, -1.2D-10, -6.0D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.821589 5 Ar py 12 0.326438 5 Ar py + 6 -0.319821 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.012660D-01 Symmetry=b1u + MO Center= -5.9D-23, 6.7D-23, -9.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213504 5 Ar pz 10 -1.057942 5 Ar pz + 7 0.295400 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.012820D-01 Symmetry=b3u + MO Center= 8.8D-12, 5.4D-23, 5.4D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213506 5 Ar px 8 -1.057937 5 Ar px + 5 0.295398 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.012981D-01 Symmetry=b2u + MO Center= -5.9D-23, -9.6D-12, 6.7D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213509 5 Ar py 9 -1.057931 5 Ar py + 6 0.295395 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.970238D-01 Symmetry=ag + MO Center= -1.9D-26, -3.4D-25, -1.3D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956669 5 Ar s 3 -1.337949 5 Ar s + 14 -0.251950 5 Ar dxx 17 -0.251953 5 Ar dyy + 19 -0.251947 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.551978D-01 Symmetry=ag + MO Center= 1.3D-28, 4.3D-27, 1.1D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.551982D-01 Symmetry=b2g + MO Center= -1.1D-36, -5.1D-39, -1.4D-36, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.552007D-01 Symmetry=b3g + MO Center= 1.3D-39, 1.3D-36, -1.1D-36, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.552033D-01 Symmetry=b1g + MO Center= 1.2D-36, -1.3D-36, -3.1D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.552037D-01 Symmetry=ag + MO Center= 6.4D-28, 2.2D-27, -3.7D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.143548D+00 Symmetry=ag + MO Center= -1.5D-26, 1.8D-26, 3.0D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.823914 5 Ar s 14 -2.025484 5 Ar dxx + 17 -2.025485 5 Ar dyy 19 -2.025484 5 Ar dzz + 4 0.919064 5 Ar s 2 0.678062 5 Ar s + 1 -0.196974 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.616233 -4.308117 -4.308117 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.616193 -4.308097 -4.308097 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.616273 -4.308137 -4.308137 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.378 0.401 21.205 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 0.3 + 2 2 0 0.72E-02 0.15E-02 0.3 + 3 3 0 0.11E-03 0.42E-04 0.3 + 4 4 0 0.11E-03 0.96E-10 0.3 + 5 5 1 0.54E-07 0.11E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.519535812634 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.776461516 a.u. 21.1286 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.23023 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70160 + Occ. 9 b2u --- Virt. 10 b1u -0.71242 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.519535812634 + Excitation energy = 0.776461516211 + Excited state energy = -526.743074296423 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.378 0.401 21.205 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 0.3 + 2 2 0 0.15E-01 0.64E-02 0.3 + 3 3 1 0.93E-04 0.24E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.519535812634 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.766833162 a.u. 20.8666 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70549 + Occ. 9 b2u --- Virt. 10 b1u -0.70803 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.519535812634 + Excitation energy = 0.766833161604 + Excited state energy = -526.752702651030 + + + Task times cpu: 5.3s wall: 5.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 182.0 + Time prior to 1st pass: 182.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5978233473 -5.28D+02 1.25D-02 1.40D-01 182.4 + d= 0,ls=0.0,diis 2 -527.5983562679 -5.33D-04 7.93D-03 8.17D-03 182.7 + d= 0,ls=0.0,diis 3 -527.6019634262 -3.61D-03 2.43D-03 2.19D-03 183.1 + d= 0,ls=0.0,diis 4 -527.6021717245 -2.08D-04 6.07D-04 1.84D-05 183.5 + d= 0,ls=0.0,diis 5 -527.6021719550 -2.31D-07 3.05D-04 1.91D-05 183.8 + d= 0,ls=0.0,diis 6 -527.6021754250 -3.47D-06 1.83D-05 6.66D-08 184.2 + d= 0,ls=0.0,diis 7 -527.6021754392 -1.41D-08 4.17D-07 3.68D-11 184.5 + + + Total DFT energy = -527.602175439162 + One electron energy = -728.712414833421 + Coulomb energy = 232.137102713605 + Exchange-Corr. energy = -31.026863319346 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000106366 + + Total iterative time = 2.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141387D+02 Symmetry=ag + MO Center= 3.3D-16, -3.7D-16, -3.7D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996054 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.089675D+01 Symmetry=ag + MO Center= -1.4D-13, 1.5D-13, 1.5D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047375 5 Ar s 1 -0.312182 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.530019D+00 Symmetry=b1u + MO Center= 2.5D-25, -2.8D-25, 2.7D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996535 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.530018D+00 Symmetry=b3u + MO Center= -2.4D-13, -2.2D-25, -2.2D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996535 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.530018D+00 Symmetry=b2u + MO Center= 2.5D-25, 2.7D-13, -2.8D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996535 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.891544D-01 Symmetry=ag + MO Center= -1.4D-10, 1.5D-10, 1.5D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647985 5 Ar s 4 0.444591 5 Ar s + 2 0.396873 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.817610D-01 Symmetry=b1u + MO Center= 8.4D-22, -9.5D-22, -1.4D-10, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.827053 5 Ar pz 7 -0.320711 5 Ar pz + 13 0.320161 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.817552D-01 Symmetry=b3u + MO Center= 1.3D-10, -7.7D-22, -7.7D-22, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.827060 5 Ar px 5 -0.320713 5 Ar px + 11 0.320153 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.817494D-01 Symmetry=b2u + MO Center= 8.4D-22, -1.4D-10, -9.5D-22, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.827067 5 Ar py 6 -0.320715 5 Ar py + 12 0.320144 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.126400D-01 Symmetry=b1u + MO Center= -8.7D-23, 9.8D-23, -1.2D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.215180 5 Ar pz 10 -1.053675 5 Ar pz + 7 0.293214 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.126562D-01 Symmetry=b3u + MO Center= 1.0D-11, 7.9D-23, 7.9D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.215182 5 Ar px 8 -1.053669 5 Ar px + 5 0.293212 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.126723D-01 Symmetry=b2u + MO Center= -8.7D-23, -1.2D-11, 9.8D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.215184 5 Ar py 9 -1.053664 5 Ar py + 6 0.293210 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.040788D-01 Symmetry=ag + MO Center= 1.9D-25, 2.3D-25, 1.8D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.956439 5 Ar s 3 -1.339301 5 Ar s + 14 -0.251119 5 Ar dxx 17 -0.251122 5 Ar dyy + 19 -0.251115 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.487165D-01 Symmetry=ag + MO Center= -7.9D-27, 5.1D-27, -1.2D-26, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.487169D-01 Symmetry=b2g + MO Center= 2.2D-37, -1.0D-39, -4.3D-36, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.487195D-01 Symmetry=b3g + MO Center= 1.5D-46, -2.4D-38, 1.1D-36, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.487220D-01 Symmetry=b1g + MO Center= -8.2D-37, -4.3D-36, -4.3D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.487224D-01 Symmetry=ag + MO Center= -2.1D-27, -8.5D-27, 2.1D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.152592D+00 Symmetry=ag + MO Center= -8.1D-28, 4.6D-26, -2.9D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.824743 5 Ar s 14 -2.025562 5 Ar dxx + 17 -2.025563 5 Ar dyy 19 -2.025562 5 Ar dzz + 4 0.920829 5 Ar s 2 0.677933 5 Ar s + 1 -0.196903 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.552691 -4.276345 -4.276345 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.552651 -4.276326 -4.276326 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.552730 -4.276365 -4.276365 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.382 0.413 21.616 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 0.3 + 2 2 0 0.71E-02 0.36E-02 0.3 + 3 3 0 0.12E-03 0.42E-04 0.3 + 4 4 1 0.16E-04 0.12E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.602175439162 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.787226711 a.u. 21.4215 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00005 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00005 YZ 1.21826 ZZ -0.00005 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70491 + Occ. 9 b2u --- Virt. 10 b1u -0.70916 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.602175439162 + Excitation energy = 0.787226710744 + Excited state energy = -526.814948728418 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.382 0.413 21.616 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 0.3 + 2 2 0 0.15E-01 0.74E-02 0.3 + 3 3 1 0.92E-04 0.24E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.602175439162 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.780068221 a.u. 21.2267 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70565 + Occ. 9 b2u --- Virt. 10 b1u -0.70786 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.602175439162 + Excitation energy = 0.780068220534 + Excited state energy = -526.822107218628 + + + Task times cpu: 5.0s wall: 5.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 187.0 + Time prior to 1st pass: 187.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4223747160 -5.27D+02 5.56D-03 1.15D-01 187.4 + d= 0,ls=0.0,diis 2 -527.4243483372 -1.97D-03 2.54D-03 7.79D-04 187.7 + d= 0,ls=0.0,diis 3 -527.4247123148 -3.64D-04 9.21D-04 3.27D-04 188.1 + d= 0,ls=0.0,diis 4 -527.4247488930 -3.66D-05 7.52D-05 6.05D-07 188.5 + d= 0,ls=0.0,diis 5 -527.4247490045 -1.12D-07 1.72D-05 7.82D-08 188.8 + d= 0,ls=0.0,diis 6 -527.4247490162 -1.16D-08 9.59D-07 1.97D-10 189.2 + + + Total DFT energy = -527.424749016173 + One electron energy = -728.223631273255 + Coulomb energy = 231.607147033245 + Exchange-Corr. energy = -30.808264776163 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000114624 + + Total iterative time = 2.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.151624D+02 Symmetry=ag + MO Center= -1.0D-15, 1.1D-15, 1.1D-15, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996219 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.117711D+01 Symmetry=ag + MO Center= -9.6D-13, 1.1D-12, 1.1D-12, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046791 5 Ar s 1 -0.311739 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.720933D+00 Symmetry=b1u + MO Center= -3.3D-25, 3.7D-25, -8.5D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995951 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.720933D+00 Symmetry=b3u + MO Center= 7.8D-13, 3.0D-25, 3.0D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995951 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.720932D+00 Symmetry=b2u + MO Center= -3.3D-25, -8.5D-13, 3.7D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995951 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.770662D-01 Symmetry=ag + MO Center= 4.8D-27, -5.2D-27, -5.3D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.648740 5 Ar s 4 0.452637 5 Ar s + 2 0.398082 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.315684D-01 Symmetry=b1u + MO Center= 5.5D-24, -6.2D-24, 5.0D-13, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.816301 5 Ar pz 13 0.332483 5 Ar pz + 7 -0.318720 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.315627D-01 Symmetry=b3u + MO Center= -4.5D-13, -5.0D-24, -5.0D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.816308 5 Ar px 11 0.332475 5 Ar px + 5 -0.318722 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.315571D-01 Symmetry=b2u + MO Center= 5.5D-24, 5.0D-13, -6.2D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.816316 5 Ar py 12 0.332466 5 Ar py + 6 -0.318724 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.377067D-01 Symmetry=b1u + MO Center= -1.8D-24, 2.1D-24, -7.0D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211866 5 Ar pz 10 -1.062009 5 Ar pz + 7 0.297339 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.377224D-01 Symmetry=b3u + MO Center= 6.4D-13, 1.7D-24, 1.7D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211868 5 Ar px 8 -1.062003 5 Ar px + 5 0.297337 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.377380D-01 Symmetry=b2u + MO Center= -1.8D-24, -7.0D-13, 2.1D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211871 5 Ar py 9 -1.061997 5 Ar py + 6 0.297335 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.408032D-01 Symmetry=ag + MO Center= 2.6D-27, 3.5D-28, 1.4D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958491 5 Ar s 3 -1.326503 5 Ar s + 14 -0.259097 5 Ar dxx 17 -0.259100 5 Ar dyy + 19 -0.259094 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.262384D-01 Symmetry=ag + MO Center= 1.8D-28, -2.3D-29, 2.5D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.262389D-01 Symmetry=b2g + MO Center= -9.8D-39, -6.2D-42, 3.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.262414D-01 Symmetry=b3g + MO Center= -2.3D-41, 1.5D-38, 1.9D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.262439D-01 Symmetry=b1g + MO Center= -2.6D-39, 4.0D-38, 3.3D-49, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.262443D-01 Symmetry=ag + MO Center= 6.6D-29, 2.1D-28, 3.8D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.243372D+00 Symmetry=ag + MO Center= -1.5D-27, -2.3D-27, -1.8D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.829094 5 Ar s 14 -2.024580 5 Ar dxx + 17 -2.024581 5 Ar dyy 19 -2.024580 5 Ar dzz + 4 0.912513 5 Ar s 2 0.678141 5 Ar s + 1 -0.197050 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.685178 -4.342589 -4.342589 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.685138 -4.342569 -4.342569 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.685218 -4.342609 -4.342609 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.432 0.438 23.654 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.91E-02 0.10+100 0.6 + 2 2 0 0.10E-02 0.60E-04 0.6 + 3 3 0 0.24E-01 0.43E-03 0.6 + 4 4 1 0.19E-04 0.69E-04 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.424749016173 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.787022027 a.u. 21.4160 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.02512 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.69259 + Occ. 9 b2u --- Virt. 10 b1u 0.72133 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.424749016173 + Excitation energy = 0.787022026699 + Excited state energy = -526.637726989474 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.432 0.438 23.654 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.6 + 2 2 0 0.42E-01 0.47E-02 0.6 + 3 3 0 0.44E-02 0.48E-02 0.6 + 4 4 1 0.50E-05 0.19E-05 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.424749016173 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.768839181 a.u. 20.9212 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u 0.70588 + Occ. 9 b2u --- Virt. 10 b1u 0.70760 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.424749016173 + Excitation energy = 0.768839181102 + Excited state energy = -526.655909835070 + + + Task times cpu: 7.5s wall: 7.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 194.5 + Time prior to 1st pass: 194.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -526.2899009910 -5.26D+02 3.98D-03 1.10D-01 194.6 + d= 0,ls=0.0,diis 2 -526.2913354167 -1.43D-03 2.20D-04 3.45D-05 194.8 + d= 0,ls=0.0,diis 3 -526.2913369475 -1.53D-06 5.37D-05 5.21D-07 194.9 + d= 0,ls=0.0,diis 4 -526.2913369868 -3.93D-08 1.85D-05 1.26D-07 195.1 + d= 0,ls=0.0,diis 5 -526.2913370020 -1.52D-08 7.62D-07 2.07D-10 195.2 + + + Total DFT energy = -526.291337001991 + One electron energy = -728.035399023786 + Coulomb energy = 231.405920295182 + Exchange-Corr. energy = -29.661858273387 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000117667 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.162050D+02 Symmetry=ag + MO Center= -2.9D-16, 3.2D-16, 3.2D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996038 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.155173D+01 Symmetry=ag + MO Center= -2.5D-13, 2.7D-13, 2.7D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047364 5 Ar s 1 -0.312445 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.008017D+00 Symmetry=b1u + MO Center= -2.0D-26, 2.3D-26, -2.1D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996294 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.008016D+00 Symmetry=b3u + MO Center= 1.9D-13, 1.8D-26, 1.8D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996294 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.008016D+00 Symmetry=b2u + MO Center= -2.0D-26, -2.1D-13, 2.3D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996294 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.079997D+00 Symmetry=ag + MO Center= -1.9D-11, 2.1D-11, 2.1D-11, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641284 5 Ar s 4 0.458899 5 Ar s + 2 0.396664 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.865867D-01 Symmetry=b1u + MO Center= 1.0D-23, -1.2D-23, -1.9D-11, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.812418 5 Ar pz 13 0.336913 5 Ar pz + 7 -0.316984 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.865813D-01 Symmetry=b3u + MO Center= 1.8D-11, -9.5D-24, -9.5D-24, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.812426 5 Ar px 11 0.336905 5 Ar px + 5 -0.316986 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.865759D-01 Symmetry=b2u + MO Center= 1.0D-23, -1.9D-11, -1.2D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812433 5 Ar py 12 0.336896 5 Ar py + 6 -0.316988 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.980269D-01 Symmetry=b1u + MO Center= -6.3D-14, 6.6D-14, 5.8D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.210642 5 Ar pz 10 -1.064992 5 Ar pz + 7 0.298045 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.980422D-01 Symmetry=b3u + MO Center= -5.2D-11, 7.6D-14, 7.6D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.210645 5 Ar px 8 -1.064987 5 Ar px + 5 0.298043 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.980576D-01 Symmetry=b2u + MO Center= -6.3D-14, 5.8D-11, 6.6D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.210647 5 Ar py 9 -1.064981 5 Ar py + 6 0.298041 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 6.078314D-01 Symmetry=ag + MO Center= 5.1D-11, -5.5D-11, -5.5D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.961939 5 Ar s 3 -1.307406 5 Ar s + 14 -0.270400 5 Ar dxx 17 -0.270402 5 Ar dyy + 19 -0.270397 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.032795D+00 Symmetry=ag + MO Center= 7.2D-14, -1.2D-14, -1.4D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258817 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.032795D+00 Symmetry=b2g + MO Center= 6.3D-14, 3.8D-26, -7.6D-14, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.032798D+00 Symmetry=b3g + MO Center= -4.3D-26, -6.6D-14, -6.6D-14, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.032800D+00 Symmetry=b1g + MO Center= 6.3D-14, -7.6D-14, 3.8D-26, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.032801D+00 Symmetry=ag + MO Center= 7.2D-14, -1.4D-13, -1.2D-14, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.405503D+00 Symmetry=ag + MO Center= 3.4D-12, -3.7D-12, -3.7D-12, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836891 5 Ar s 14 -2.023097 5 Ar dxx + 17 -2.023097 5 Ar dyy 19 -2.023096 5 Ar dzz + 4 0.901921 5 Ar s 2 0.678074 5 Ar s + 1 -0.197590 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.739167 -4.369583 -4.369583 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.739127 -4.369564 -4.369564 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.739207 -4.369603 -4.369603 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.487 0.498 26.792 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.3 + 2 2 0 0.15E-01 0.84E-04 0.3 + 3 3 0 0.20E-01 0.16E-02 0.3 + 4 4 0 0.31E-03 0.16E-03 0.3 + 5 5 1 0.57E-05 0.44E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.291337001991 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.797387880 a.u. 21.6980 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00704 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70307 + Occ. 9 b2u --- Virt. 10 b1u -0.71112 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.291337001991 + Excitation energy = 0.797387880062 + Excited state energy = -525.493949121930 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.487 0.498 26.792 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.32E-01 0.10+100 0.3 + 2 2 0 0.51E-01 0.59E-02 0.3 + 3 3 0 0.20E-01 0.92E-02 0.3 + 4 4 1 0.42E-04 0.44E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -526.291337001991 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.768506909 a.u. 20.9121 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70602 + Occ. 9 b2u --- Virt. 10 b1u -0.70710 + + Target root = 1 + Target symmetry = none + Ground state energy = -526.291337001991 + Excitation energy = 0.768506909132 + Excited state energy = -525.522830092859 + + + Task times cpu: 3.7s wall: 3.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 198.1 + Time prior to 1st pass: 198.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4703135698 -5.27D+02 3.62D-03 5.01D-02 198.3 + d= 0,ls=0.0,diis 2 -527.4713051172 -9.92D-04 1.20D-03 2.13D-04 198.5 + d= 0,ls=0.0,diis 3 -527.4713282832 -2.32D-05 4.14D-04 7.13D-05 198.7 + d= 0,ls=0.0,diis 4 -527.4713366298 -8.35D-06 1.29D-05 5.84D-08 198.9 + d= 0,ls=0.0,diis 5 -527.4713366357 -5.91D-09 7.94D-07 1.58D-10 199.0 + + + Total DFT energy = -527.471336635673 + One electron energy = -728.200955488602 + Coulomb energy = 231.587814255134 + Exchange-Corr. energy = -30.858195402205 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000115879 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.164534D+02 Symmetry=ag + MO Center= -4.3D-17, 4.8D-17, 4.8D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996298 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.159114D+01 Symmetry=ag + MO Center= -1.2D-31, 1.3D-31, 1.3D-31, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048613 5 Ar s 1 -0.312288 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-9.033322D+00 Symmetry=b1u + MO Center= -4.5D-32, 5.2D-32, -5.5D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996601 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-9.033322D+00 Symmetry=b3u + MO Center= 5.0D-17, 2.3D-32, 4.1D-32, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996601 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-9.033321D+00 Symmetry=b2u + MO Center= -2.5D-32, -5.5D-17, 5.2D-32, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996601 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.094038D+00 Symmetry=ag + MO Center= -2.2D-11, 2.4D-11, 2.4D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.646135 5 Ar s 4 0.453881 5 Ar s + 2 0.395834 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.978843D-01 Symmetry=b1u + MO Center= 2.4D-24, -2.7D-24, -2.2D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.814698 5 Ar pz 13 0.334325 5 Ar pz + 7 -0.317079 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.978790D-01 Symmetry=b3u + MO Center= 2.0D-11, -2.1D-24, -2.2D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.814705 5 Ar px 11 0.334316 5 Ar px + 5 -0.317081 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.978736D-01 Symmetry=b2u + MO Center= 2.3D-24, -2.2D-11, -2.7D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.814713 5 Ar py 12 0.334308 5 Ar py + 6 -0.317083 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.856970D-01 Symmetry=b1u + MO Center= -3.8D-25, 4.3D-25, -2.3D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211360 5 Ar pz 10 -1.063258 5 Ar pz + 7 0.296917 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.857122D-01 Symmetry=b3u + MO Center= 2.1D-12, 3.4D-25, 3.5D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211362 5 Ar px 8 -1.063252 5 Ar px + 5 0.296915 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.857274D-01 Symmetry=b2u + MO Center= -3.8D-25, -2.3D-12, 4.3D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211364 5 Ar py 9 -1.063247 5 Ar py + 6 0.296912 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.979193D-01 Symmetry=ag + MO Center= -1.0D-25, 2.3D-25, 9.3D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962947 5 Ar s 3 -1.306632 5 Ar s + 14 -0.269874 5 Ar dxx 17 -0.269877 5 Ar dyy + 19 -0.269871 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 1.020784D+00 Symmetry=ag + MO Center= 1.3D-27, 1.9D-28, -2.5D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 1.020784D+00 Symmetry=b2g + MO Center= 4.8D-37, -4.8D-41, -2.9D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 1.020787D+00 Symmetry=b3g + MO Center= 4.6D-40, -5.5D-37, -2.3D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 1.020789D+00 Symmetry=b1g + MO Center= 2.1D-37, -2.9D-37, -5.1D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 1.020790D+00 Symmetry=ag + MO Center= 5.7D-28, 2.2D-27, -4.2D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.391222D+00 Symmetry=ag + MO Center= 4.0D-27, -4.0D-27, -2.4D-26, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836298 5 Ar s 14 -2.023150 5 Ar dxx + 17 -2.023150 5 Ar dyy 19 -2.023149 5 Ar dzz + 4 0.902265 5 Ar s 2 0.676637 5 Ar s + 1 -0.196853 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.705446 -4.352723 -4.352723 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.705407 -4.352703 -4.352703 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.705485 -4.352743 -4.352743 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.498 0.486 26.764 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.4 + 2 2 0 0.27E-01 0.15E-03 0.4 + 3 3 0 0.35E-02 0.21E-02 0.4 + 4 4 0 0.26E-03 0.86E-05 0.4 + 5 5 1 0.49E-05 0.32E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.471336635673 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.796463820 a.u. 21.6729 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00573 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70380 + Occ. 9 b2u --- Virt. 10 b1u 0.71040 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.471336635673 + Excitation energy = 0.796463819845 + Excited state energy = -526.674872815828 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.498 0.486 26.764 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.33E-01 0.10+100 0.4 + 2 2 0 0.47E-01 0.54E-02 0.4 + 3 3 0 0.21E-01 0.94E-02 0.4 + 4 4 1 0.43E-04 0.49E-04 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.471336635673 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.768480638 a.u. 20.9114 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70596 + Occ. 9 b2u --- Virt. 10 b1u -0.70706 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.471336635673 + Excitation energy = 0.768480637635 + Excited state energy = -526.702855998038 + + + Task times cpu: 4.6s wall: 4.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 202.7 + Time prior to 1st pass: 202.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4910338584 -5.27D+02 4.59D-03 5.39D-02 203.0 + d= 0,ls=0.0,diis 2 -527.4921725245 -1.14D-03 1.91D-03 5.58D-04 203.2 + d= 0,ls=0.0,diis 3 -527.4922286852 -5.62D-05 6.49D-04 1.68D-04 203.4 + d= 0,ls=0.0,diis 4 -527.4922483818 -1.97D-05 6.80D-06 1.91D-08 203.7 + d= 0,ls=0.0,diis 5 -527.4922483839 -2.04D-09 2.82D-07 2.70D-11 203.9 + + + Total DFT energy = -527.492248383862 + One electron energy = -728.295625092205 + Coulomb energy = 231.689580257132 + Exchange-Corr. energy = -30.886203548790 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000113406 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.161142D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996287 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.148497D+01 Symmetry=ag + MO Center= -5.3D-13, 5.8D-13, 5.8D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048538 5 Ar s 1 -0.312256 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.949821D+00 Symmetry=b1u + MO Center= -1.2D-25, 1.4D-25, -4.4D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996516 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.949821D+00 Symmetry=b3u + MO Center= 4.0D-13, 1.1D-25, 1.1D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996516 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.949820D+00 Symmetry=b2u + MO Center= -1.2D-25, -4.4D-13, 1.4D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996517 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.070357D+00 Symmetry=ag + MO Center= -4.6D-11, 5.0D-11, 5.0D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.638793 5 Ar s 4 0.453554 5 Ar s + 2 0.394895 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.868693D-01 Symmetry=b1u + MO Center= 8.3D-23, -9.4D-23, -4.7D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.817874 5 Ar pz 13 0.330699 5 Ar pz + 7 -0.318137 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.868639D-01 Symmetry=b3u + MO Center= 4.3D-11, -7.6D-23, -7.6D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.817881 5 Ar px 11 0.330691 5 Ar px + 5 -0.318139 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.868585D-01 Symmetry=b2u + MO Center= 8.3D-23, -4.7D-11, -9.4D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.817888 5 Ar py 12 0.330683 5 Ar py + 6 -0.318141 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.802431D-01 Symmetry=b1u + MO Center= -8.7D-24, 9.8D-24, -3.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212354 5 Ar pz 10 -1.060815 5 Ar pz + 7 0.296066 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.802586D-01 Symmetry=b3u + MO Center= 3.2D-12, 7.9D-24, 7.9D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212357 5 Ar px 8 -1.060810 5 Ar px + 5 0.296064 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.802742D-01 Symmetry=b2u + MO Center= -8.7D-24, -3.6D-12, 9.8D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212359 5 Ar py 9 -1.060804 5 Ar py + 6 0.296062 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.832335D-01 Symmetry=ag + MO Center= -1.0D-26, -1.1D-25, -5.6D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.961799 5 Ar s 3 -1.310717 5 Ar s + 14 -0.267933 5 Ar dxx 17 -0.267936 5 Ar dyy + 19 -0.267930 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.885073D-01 Symmetry=ag + MO Center= -1.6D-27, 8.1D-28, 1.9D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.885077D-01 Symmetry=b2g + MO Center= 5.3D-38, -5.3D-48, -2.4D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.885102D-01 Symmetry=b3g + MO Center= -4.2D-40, -1.2D-37, -1.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.885128D-01 Symmetry=b1g + MO Center= 1.4D-37, -2.0D-37, -2.0D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.885132D-01 Symmetry=ag + MO Center= -3.7D-27, 2.6D-27, 6.4D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.357992D+00 Symmetry=ag + MO Center= 6.9D-27, -1.1D-26, -2.5D-26, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836136 5 Ar s 14 -2.023397 5 Ar dxx + 17 -2.023397 5 Ar dyy 19 -2.023396 5 Ar dzz + 4 0.904922 5 Ar s 2 0.677305 5 Ar s + 1 -0.196979 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.670663 -4.335332 -4.335332 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.670624 -4.335312 -4.335312 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.670702 -4.335351 -4.335351 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.487 0.480 26.316 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.92E-02 0.10+100 0.5 + 2 2 0 0.14E-02 0.18E-04 0.5 + 3 3 0 0.13E-01 0.50E-04 0.5 + 4 4 0 0.66E-03 0.39E-03 0.5 + 5 5 1 0.11E-04 0.21E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.492248383862 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.806115387 a.u. 21.9355 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.22980 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.69056 + Occ. 9 b2u --- Virt. 10 b1u -0.72327 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.492248383862 + Excitation energy = 0.806115386895 + Excited state energy = -526.686132996967 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.487 0.480 26.316 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.32E-01 0.10+100 0.5 + 2 2 0 0.59E-01 0.84E-02 0.5 + 3 3 0 0.13E-01 0.80E-02 0.5 + 4 4 1 0.23E-04 0.18E-04 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.492248383862 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.775695023 a.u. 21.1077 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70607 + Occ. 9 b2u --- Virt. 10 b1u -0.70706 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.492248383862 + Excitation energy = 0.775695023120 + Excited state energy = -526.716553360742 + + + Task times cpu: 6.0s wall: 6.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 208.7 + Time prior to 1st pass: 208.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.2615094008 -5.27D+02 6.43D-03 1.82D-01 208.9 + d= 0,ls=0.0,diis 2 -527.2646312893 -3.12D-03 2.24D-03 7.42D-04 209.1 + d= 0,ls=0.0,diis 3 -527.2646636128 -3.23D-05 1.03D-03 4.03D-04 209.3 + d= 0,ls=0.0,diis 4 -527.2647156125 -5.20D-05 9.72D-06 6.53D-08 209.5 + d= 0,ls=0.0,diis 5 -527.2647156176 -5.15D-09 2.98D-08 2.90D-13 209.7 + + + Total DFT energy = -527.264715617609 + One electron energy = -728.107513433740 + Coulomb energy = 231.477513427058 + Exchange-Corr. energy = -30.634715610927 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000115768 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141949D+02 Symmetry=ag + MO Center= 1.9D-16, -2.1D-16, -2.0D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996242 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.083167D+01 Symmetry=ag + MO Center= -5.5D-14, 6.0D-14, 6.0D-14, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045064 5 Ar s 1 -0.311026 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.450128D+00 Symmetry=b1u + MO Center= 8.7D-26, -9.9D-26, 1.8D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995190 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.450127D+00 Symmetry=b3u + MO Center= -1.6D-13, -8.0D-26, -8.0D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995190 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.450126D+00 Symmetry=b2u + MO Center= 8.7D-26, 1.8D-13, -9.9D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995190 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.823119D-01 Symmetry=ag + MO Center= -8.5D-11, 9.3D-11, 9.3D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647053 5 Ar s 4 0.450099 5 Ar s + 2 0.399459 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.767769D-01 Symmetry=b1u + MO Center= 2.0D-22, -2.2D-22, -8.6D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.814818 5 Ar pz 13 0.334156 5 Ar pz + 7 -0.319701 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.767710D-01 Symmetry=b3u + MO Center= 7.8D-11, -1.8D-22, -1.8D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.814825 5 Ar px 11 0.334147 5 Ar px + 5 -0.319703 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.767651D-01 Symmetry=b2u + MO Center= 2.0D-22, -8.6D-11, -2.2D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.814833 5 Ar py 12 0.334139 5 Ar py + 6 -0.319706 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.966438D-01 Symmetry=b1u + MO Center= -2.7D-23, 3.1D-23, -8.1D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211405 5 Ar pz 10 -1.063120 5 Ar pz + 7 0.298830 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.966596D-01 Symmetry=b3u + MO Center= 7.4D-12, 2.5D-23, 2.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211408 5 Ar px 8 -1.063115 5 Ar px + 5 0.298828 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.966754D-01 Symmetry=b2u + MO Center= -2.7D-23, -8.1D-12, 3.1D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211410 5 Ar py 9 -1.063109 5 Ar py + 6 0.298826 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.958857D-01 Symmetry=ag + MO Center= -1.2D-25, -1.0D-26, 4.6D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957238 5 Ar s 3 -1.332917 5 Ar s + 14 -0.255375 5 Ar dxx 17 -0.255378 5 Ar dyy + 19 -0.255371 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.526601D-01 Symmetry=ag + MO Center= -1.6D-27, -2.2D-27, -1.7D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.526606D-01 Symmetry=b2g + MO Center= 1.2D-38, -8.9D-41, 6.4D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.526631D-01 Symmetry=b3g + MO Center= 6.3D-41, -3.9D-38, 9.7D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.526657D-01 Symmetry=b1g + MO Center= -2.1D-38, -5.2D-38, -8.8D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.526661D-01 Symmetry=ag + MO Center= -6.6D-27, -3.6D-27, 2.2D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.143527D+00 Symmetry=ag + MO Center= -3.9D-26, 7.1D-26, 3.6D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.827192 5 Ar s 14 -2.025065 5 Ar dxx + 17 -2.025065 5 Ar dyy 19 -2.025064 5 Ar dzz + 4 0.916447 5 Ar s 2 0.679985 5 Ar s + 1 -0.197495 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.700674 -4.350337 -4.350337 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.700634 -4.350317 -4.350317 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.700715 -4.350357 -4.350357 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.377 0.397 21.046 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.11E-01 0.18E-02 0.3 + 3 3 1 0.95E-04 0.95E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.264715617609 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.773430468 a.u. 21.0461 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00010 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00010 YZ -0.00755 ZZ -0.00009 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70279 + Occ. 9 b2u --- Virt. 10 b1u 0.71140 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.264715617609 + Excitation energy = 0.773430467810 + Excited state energy = -526.491285149799 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.377 0.397 21.046 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 0.3 + 2 2 0 0.13E-01 0.13E-01 0.3 + 3 3 1 0.79E-04 0.16E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.264715617609 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.747692886 a.u. 20.3458 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70628 + Occ. 9 b2u --- Virt. 10 b1u -0.70748 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.264715617609 + Excitation energy = 0.747692886490 + Excited state energy = -526.517022731119 + + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 211.4 + Time prior to 1st pass: 211.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.3723761371 -5.27D+02 6.29D-03 1.56D-01 211.6 + d= 0,ls=0.0,diis 2 -527.3751057955 -2.73D-03 2.49D-03 8.00D-04 211.8 + d= 0,ls=0.0,diis 3 -527.3751447207 -3.89D-05 1.13D-03 4.88D-04 212.0 + d= 0,ls=0.0,diis 4 -527.3752075160 -6.28D-05 1.58D-05 9.68D-08 212.2 + d= 0,ls=0.0,diis 5 -527.3752075291 -1.31D-08 7.37D-09 2.51D-14 212.4 + + + Total DFT energy = -527.375207529106 + One electron energy = -728.137134946796 + Coulomb energy = 231.510739763123 + Exchange-Corr. energy = -30.748812345432 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000115204 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142087D+02 Symmetry=ag + MO Center= 2.3D-16, -2.5D-16, -2.5D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996281 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.083294D+01 Symmetry=ag + MO Center= -7.6D-14, 8.3D-14, 8.3D-14, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045632 5 Ar s 1 -0.311126 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.445690D+00 Symmetry=b1u + MO Center= 1.4D-25, -1.6D-25, 2.2D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995307 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.445689D+00 Symmetry=b3u + MO Center= -2.0D-13, -1.3D-25, -1.3D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995307 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.445689D+00 Symmetry=b2u + MO Center= 1.4D-25, 2.2D-13, -1.6D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995307 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.816620D-01 Symmetry=ag + MO Center= -1.1D-10, 1.2D-10, 1.2D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.642679 5 Ar s 4 0.449122 5 Ar s + 2 0.398233 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.753421D-01 Symmetry=b1u + MO Center= 3.4D-22, -3.9D-22, -1.1D-10, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.815536 5 Ar pz 13 0.333341 5 Ar pz + 7 -0.319705 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.753362D-01 Symmetry=b3u + MO Center= 9.8D-11, -3.1D-22, -3.1D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815543 5 Ar px 11 0.333332 5 Ar px + 5 -0.319707 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.753303D-01 Symmetry=b2u + MO Center= 3.4D-22, -1.1D-10, -3.9D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815551 5 Ar py 12 0.333323 5 Ar py + 6 -0.319709 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.023042D-01 Symmetry=b1u + MO Center= -4.5D-23, 5.1D-23, -9.8D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211630 5 Ar pz 10 -1.062574 5 Ar pz + 7 0.298437 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.023200D-01 Symmetry=b3u + MO Center= 8.9D-12, 4.1D-23, 4.1D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211632 5 Ar px 8 -1.062569 5 Ar px + 5 0.298435 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.023358D-01 Symmetry=b2u + MO Center= -4.5D-23, -9.8D-12, 5.1D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211635 5 Ar py 9 -1.062563 5 Ar py + 6 0.298433 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.009267D-01 Symmetry=ag + MO Center= -8.4D-28, 4.3D-26, 3.9D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957437 5 Ar s 3 -1.332047 5 Ar s + 14 -0.255847 5 Ar dxx 17 -0.255850 5 Ar dyy + 19 -0.255844 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.526622D-01 Symmetry=ag + MO Center= 6.1D-27, -2.8D-28, 1.1D-26, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.526626D-01 Symmetry=b2g + MO Center= 6.7D-38, -2.6D-40, -1.0D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.526652D-01 Symmetry=b3g + MO Center= -2.7D-42, 1.7D-38, -1.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.526678D-01 Symmetry=b1g + MO Center= 9.9D-38, 2.4D-38, 1.9D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.526682D-01 Symmetry=ag + MO Center= -2.8D-28, -1.1D-26, 1.4D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.151421D+00 Symmetry=ag + MO Center= 1.2D-26, 1.5D-26, 3.8D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828221 5 Ar s 14 -2.024991 5 Ar dxx + 17 -2.024992 5 Ar dyy 19 -2.024991 5 Ar dzz + 4 0.916500 5 Ar s 2 0.679836 5 Ar s + 1 -0.197404 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.692573 -4.346286 -4.346286 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.692532 -4.346266 -4.346266 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.692613 -4.346307 -4.346307 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.375 0.402 21.161 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.3 + 2 2 0 0.95E-02 0.79E-03 0.3 + 3 3 1 0.93E-04 0.78E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.375207529106 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.777655895 a.u. 21.1611 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00032 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00034 YZ -0.01795 ZZ -0.00031 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.69682 + Occ. 9 b2u --- Virt. 10 b1u 0.71725 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.375207529106 + Excitation energy = 0.777655895372 + Excited state energy = -526.597551633733 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.375 0.402 21.161 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 0.3 + 2 2 0 0.13E-01 0.14E-01 0.3 + 3 3 1 0.84E-04 0.18E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.375207529106 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.749806298 a.u. 20.4033 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70630 + Occ. 9 b2u --- Virt. 10 b1u -0.70741 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.375207529106 + Excitation energy = 0.749806297965 + Excited state energy = -526.625401231140 + + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 214.0 + Time prior to 1st pass: 214.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4122204015 -5.27D+02 6.14D-03 1.46D-01 214.3 + d= 0,ls=0.0,diis 2 -527.4148151128 -2.59D-03 2.33D-03 7.20D-04 214.5 + d= 0,ls=0.0,diis 3 -527.4148484823 -3.34D-05 1.06D-03 4.32D-04 214.7 + d= 0,ls=0.0,diis 4 -527.4149043000 -5.58D-05 1.37D-05 7.62D-08 214.9 + d= 0,ls=0.0,diis 5 -527.4149043099 -9.90D-09 2.03D-08 1.32D-13 215.1 + + + Total DFT energy = -527.414904309935 + One electron energy = -728.125928353283 + Coulomb energy = 231.499164819121 + Exchange-Corr. energy = -30.788140775773 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000115535 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.142164D+02 Symmetry=ag + MO Center= 1.3D-16, -1.5D-16, -1.5D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996297 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.083515D+01 Symmetry=ag + MO Center= -1.9D-13, 2.1D-13, 2.1D-13, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045846 5 Ar s 1 -0.311162 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.445738D+00 Symmetry=b1u + MO Center= 6.7D-26, -7.5D-26, 1.0D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995353 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.445737D+00 Symmetry=b3u + MO Center= -9.4D-14, -6.1D-26, -6.1D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995353 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.445737D+00 Symmetry=b2u + MO Center= 6.7D-26, 1.0D-13, -7.5D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995353 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.821211D-01 Symmetry=ag + MO Center= -1.1D-10, 1.3D-10, 1.3D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641809 5 Ar s 4 0.448038 5 Ar s + 2 0.397813 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.755080D-01 Symmetry=b1u + MO Center= 3.6D-22, -4.0D-22, -1.2D-10, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.815106 5 Ar pz 13 0.333831 5 Ar pz + 7 -0.319505 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.755021D-01 Symmetry=b3u + MO Center= 1.1D-10, -3.2D-22, -3.2D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815114 5 Ar px 11 0.333822 5 Ar px + 5 -0.319507 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.754962D-01 Symmetry=b2u + MO Center= 3.6D-22, -1.2D-10, -4.0D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815122 5 Ar py 12 0.333814 5 Ar py + 6 -0.319509 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.002137D-01 Symmetry=b1u + MO Center= -4.7D-23, 5.3D-23, -1.0D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211495 5 Ar pz 10 -1.062905 5 Ar pz + 7 0.298498 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.002294D-01 Symmetry=b3u + MO Center= 9.4D-12, 4.2D-23, 4.2D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211497 5 Ar px 8 -1.062899 5 Ar px + 5 0.298496 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.002450D-01 Symmetry=b2u + MO Center= -4.7D-23, -1.0D-11, 5.3D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211500 5 Ar py 9 -1.062894 5 Ar py + 6 0.298494 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.022470D-01 Symmetry=ag + MO Center= -1.1D-26, 2.2D-26, 8.0D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.957679 5 Ar s 3 -1.331512 5 Ar s + 14 -0.255996 5 Ar dxx 17 -0.255999 5 Ar dyy + 19 -0.255993 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.518995D-01 Symmetry=ag + MO Center= 1.8D-26, -6.8D-27, 1.7D-26, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.518999D-01 Symmetry=b2g + MO Center= 4.0D-38, 5.2D-41, -2.1D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.519025D-01 Symmetry=b3g + MO Center= -1.4D-40, -1.8D-39, 1.8D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.519050D-01 Symmetry=b1g + MO Center= 1.2D-38, 5.9D-38, -6.7D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.519054D-01 Symmetry=ag + MO Center= -2.8D-27, -6.2D-28, 1.9D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.153040D+00 Symmetry=ag + MO Center= -3.8D-26, 1.9D-27, 3.6D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828548 5 Ar s 14 -2.024966 5 Ar dxx + 17 -2.024967 5 Ar dyy 19 -2.024966 5 Ar dzz + 4 0.916515 5 Ar s 2 0.679755 5 Ar s + 1 -0.197362 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.696626 -4.348313 -4.348313 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.696586 -4.348293 -4.348293 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.696667 -4.348334 -4.348334 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.375 0.400 21.108 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.3 + 2 2 0 0.98E-02 0.18E-02 0.3 + 3 3 1 0.91E-04 0.82E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.414904309935 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.775731303 a.u. 21.1087 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00026 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00027 YZ -0.00751 ZZ -0.00025 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70281 + Occ. 9 b2u --- Virt. 10 b1u 0.71138 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.414904309935 + Excitation energy = 0.775731303397 + Excited state energy = -526.639173006538 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.375 0.400 21.108 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 0.3 + 2 2 0 0.13E-01 0.13E-01 0.3 + 3 3 1 0.86E-04 0.18E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.414904309935 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.749893218 a.u. 20.4056 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70626 + Occ. 9 b2u --- Virt. 10 b1u -0.70745 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.414904309935 + Excitation energy = 0.749893218341 + Excited state energy = -526.665011091593 + + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 216.7 + Time prior to 1st pass: 216.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5817630927 -5.28D+02 1.06D-02 1.24D-01 217.2 + d= 0,ls=0.0,diis 2 -527.5818349127 -7.18D-05 6.92D-03 5.77D-03 217.7 + d= 0,ls=0.0,diis 3 -527.5854084002 -3.57D-03 2.21D-03 1.78D-03 218.2 + d= 0,ls=0.0,diis 4 -527.5855791164 -1.71D-04 6.36D-04 2.13D-05 218.7 + d= 0,ls=0.0,diis 5 -527.5855795279 -4.12D-07 3.16D-04 2.16D-05 219.1 + d= 0,ls=0.0,diis 6 -527.5855833770 -3.85D-06 1.77D-05 6.48D-08 219.6 + d= 0,ls=0.0,diis 7 -527.5855833907 -1.36D-08 3.48D-07 2.61D-11 220.0 + + + Total DFT energy = -527.585583390651 + One electron energy = -728.572905057870 + Coulomb energy = 231.986133368406 + Exchange-Corr. energy = -30.998811701187 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000109038 + + Total iterative time = 3.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141578D+02 Symmetry=ag + MO Center= 5.9D-17, -6.4D-17, -6.4D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996118 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.089303D+01 Symmetry=ag + MO Center= -2.7D-13, 2.9D-13, 2.9D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047455 5 Ar s 1 -0.312070 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.517703D+00 Symmetry=b1u + MO Center= 4.0D-26, -4.5D-26, 5.5D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996394 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.517702D+00 Symmetry=b3u + MO Center= -5.0D-14, -3.6D-26, -3.6D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996394 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.517701D+00 Symmetry=b2u + MO Center= 4.0D-26, 5.4D-14, -4.5D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996394 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.884385D-01 Symmetry=ag + MO Center= -1.2D-10, 1.3D-10, 1.3D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.647276 5 Ar s 4 0.442344 5 Ar s + 2 0.396495 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.803662D-01 Symmetry=b1u + MO Center= 5.4D-22, -6.1D-22, -1.2D-10, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823525 5 Ar pz 13 0.324219 5 Ar pz + 7 -0.319985 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.803604D-01 Symmetry=b3u + MO Center= 1.1D-10, -4.9D-22, -4.9D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.823533 5 Ar px 11 0.324211 5 Ar px + 5 -0.319987 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.803546D-01 Symmetry=b2u + MO Center= 5.4D-22, -1.2D-10, -6.1D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.823540 5 Ar py 12 0.324202 5 Ar py + 6 -0.319989 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.037003D-01 Symmetry=b1u + MO Center= -6.0D-23, 6.8D-23, -1.0D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.214103 5 Ar pz 10 -1.056430 5 Ar pz + 7 0.294484 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.037163D-01 Symmetry=b3u + MO Center= 9.2D-12, 5.5D-23, 5.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.214106 5 Ar px 8 -1.056425 5 Ar px + 5 0.294482 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.037323D-01 Symmetry=b2u + MO Center= -6.0D-23, -1.0D-11, 6.8D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.214108 5 Ar py 9 -1.056419 5 Ar py + 6 0.294479 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.022993D-01 Symmetry=ag + MO Center= 6.0D-27, 1.1D-27, -3.0D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958430 5 Ar s 3 -1.332107 5 Ar s + 14 -0.254607 5 Ar dxx 17 -0.254610 5 Ar dyy + 19 -0.254603 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.479406D-01 Symmetry=ag + MO Center= -6.8D-27, 1.6D-27, -5.8D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.479410D-01 Symmetry=b2g + MO Center= 7.4D-38, 6.2D-40, -2.2D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.479436D-01 Symmetry=b3g + MO Center= -7.0D-40, 2.0D-37, 7.7D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.479461D-01 Symmetry=b1g + MO Center= 5.5D-38, -1.7D-37, -6.1D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.479466D-01 Symmetry=ag + MO Center= 8.6D-27, 8.5D-27, -3.2D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.150419D+00 Symmetry=ag + MO Center= -6.4D-27, -4.2D-26, -1.4D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.827372 5 Ar s 14 -2.025121 5 Ar dxx + 17 -2.025121 5 Ar dyy 19 -2.025120 5 Ar dzz + 4 0.917673 5 Ar s 2 0.678040 5 Ar s + 1 -0.197001 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.591077 -4.295539 -4.295539 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.591038 -4.295519 -4.295519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.591117 -4.295558 -4.295558 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.380 0.404 21.335 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.3 + 2 2 0 0.74E-02 0.87E-03 0.3 + 3 3 0 0.12E-03 0.48E-04 0.3 + 4 4 0 0.11E-03 0.41E-10 0.3 + 5 5 1 0.49E-07 0.12E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.585583390651 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.782466316 a.u. 21.2920 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.22733 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.69750 + Occ. 9 b2u --- Virt. 10 b1u -0.71640 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.585583390651 + Excitation energy = 0.782466316210 + Excited state energy = -526.803117074441 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.380 0.404 21.335 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 0.3 + 2 2 0 0.14E-01 0.10E-01 0.3 + 3 3 1 0.80E-04 0.19E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.585583390651 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.763821799 a.u. 20.7847 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70607 + Occ. 9 b2u --- Virt. 10 b1u -0.70761 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.585583390651 + Excitation energy = 0.763821799051 + Excited state energy = -526.821761591600 + + + Task times cpu: 6.2s wall: 6.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 222.9 + Time prior to 1st pass: 222.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5732693660 -5.28D+02 9.60D-03 1.34D-01 223.3 + d= 0,ls=0.0,diis 2 -527.5743728277 -1.10D-03 6.64D-03 4.93D-03 223.8 + d= 0,ls=0.0,diis 3 -527.5760278017 -1.65D-03 2.42D-03 2.12D-03 224.2 + d= 0,ls=0.0,diis 4 -527.5762559964 -2.28D-04 4.16D-04 1.35D-05 224.7 + d= 0,ls=0.0,diis 5 -527.5762576859 -1.69D-06 1.59D-04 5.94D-06 225.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -527.5762586940 -1.01D-06 9.43D-06 1.89D-08 225.6 + d= 0,ls=0.0,diis 7 -527.5762586983 -4.28D-09 1.94D-07 3.06D-12 226.1 + + + Total DFT energy = -527.576258698263 + One electron energy = -728.506755791043 + Coulomb energy = 231.913898801484 + Exchange-Corr. energy = -30.983401708705 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000110468 + + Total iterative time = 3.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141516D+02 Symmetry=ag + MO Center= 1.7D-16, -1.9D-16, -1.9D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996099 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.089664D+01 Symmetry=ag + MO Center= -1.1D-13, 1.2D-13, 1.2D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047183 5 Ar s 1 -0.312023 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.523433D+00 Symmetry=b1u + MO Center= 1.0D-25, -1.1D-25, 1.7D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996325 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.523432D+00 Symmetry=b3u + MO Center= -1.5D-13, -9.2D-26, -9.2D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996325 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.523432D+00 Symmetry=b2u + MO Center= 1.0D-25, 1.7D-13, -1.1D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996325 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.916947D-01 Symmetry=ag + MO Center= -1.1D-10, 1.2D-10, 1.2D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.651145 5 Ar s 4 0.442193 5 Ar s + 2 0.397288 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.840526D-01 Symmetry=b1u + MO Center= 2.9D-22, -3.3D-22, -1.1D-10, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.821657 5 Ar pz 13 0.326362 5 Ar pz + 7 -0.319583 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.840467D-01 Symmetry=b3u + MO Center= 9.6D-11, -2.6D-22, -2.6D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.821665 5 Ar px 11 0.326354 5 Ar px + 5 -0.319585 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.840409D-01 Symmetry=b2u + MO Center= 2.9D-22, -1.1D-10, -3.3D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.821672 5 Ar py 12 0.326345 5 Ar py + 6 -0.319587 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.921397D-01 Symmetry=b1u + MO Center= -4.1D-23, 4.6D-23, -1.1D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213529 5 Ar pz 10 -1.057882 5 Ar pz + 7 0.295154 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.921555D-01 Symmetry=b3u + MO Center= 9.6D-12, 3.7D-23, 3.7D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213531 5 Ar px 8 -1.057876 5 Ar px + 5 0.295151 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.921713D-01 Symmetry=b2u + MO Center= -4.1D-23, -1.1D-11, 4.6D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213534 5 Ar py 9 -1.057870 5 Ar py + 6 0.295149 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.955937D-01 Symmetry=ag + MO Center= -2.3D-25, 2.4D-25, 3.6D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958650 5 Ar s 3 -1.331754 5 Ar s + 14 -0.254627 5 Ar dxx 17 -0.254630 5 Ar dyy + 19 -0.254623 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.453911D-01 Symmetry=ag + MO Center= 1.2D-26, -1.1D-28, 1.3D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.453915D-01 Symmetry=b2g + MO Center= -9.7D-38, 1.6D-40, -1.8D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.453941D-01 Symmetry=b3g + MO Center= -1.8D-40, 1.3D-37, 5.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.453967D-01 Symmetry=b1g + MO Center= 1.2D-38, -7.9D-38, -5.5D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.453971D-01 Symmetry=ag + MO Center= 5.2D-27, 1.7D-27, -1.7D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.145227D+00 Symmetry=ag + MO Center= 6.5D-26, -3.1D-26, -7.1D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.826848 5 Ar s 14 -2.025129 5 Ar dxx + 17 -2.025129 5 Ar dyy 19 -2.025128 5 Ar dzz + 4 0.917276 5 Ar s 2 0.677995 5 Ar s + 1 -0.197025 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.611262 -4.305631 -4.305631 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.611223 -4.305611 -4.305611 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.611302 -4.305651 -4.305651 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.384 0.392 21.121 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.4 + 2 2 0 0.94E-02 0.16E-02 0.4 + 3 3 1 0.81E-04 0.76E-04 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.576258698263 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.776202089 a.u. 21.1215 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00026 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00027 YZ -0.00856 ZZ -0.00025 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70216 + Occ. 9 b2u --- Virt. 10 b1u 0.71202 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.576258698263 + Excitation energy = 0.776202089327 + Excited state energy = -526.800056608936 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.384 0.392 21.121 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 0.4 + 2 2 0 0.14E-01 0.67E-02 0.4 + 3 3 1 0.93E-04 0.22E-03 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.576258698263 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.763077706 a.u. 20.7644 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70561 + Occ. 9 b2u --- Virt. 10 b1u -0.70799 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.576258698263 + Excitation energy = 0.763077705592 + Excited state energy = -526.813180992671 + + + Task times cpu: 5.5s wall: 5.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 228.4 + Time prior to 1st pass: 228.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5330738708 -5.28D+02 9.80D-03 1.38D-01 228.8 + d= 0,ls=0.0,diis 2 -527.5339508995 -8.77D-04 6.65D-03 5.00D-03 229.3 + d= 0,ls=0.0,diis 3 -527.5361162908 -2.17D-03 2.35D-03 1.99D-03 229.7 + d= 0,ls=0.0,diis 4 -527.5363237883 -2.07D-04 4.75D-04 1.60D-05 230.2 + d= 0,ls=0.0,diis 5 -527.5363254847 -1.70D-06 1.96D-04 8.78D-06 230.6 + Resetting Diis + d= 0,ls=0.0,diis 6 -527.5363269947 -1.51D-06 1.15D-05 2.79D-08 231.1 + d= 0,ls=0.0,diis 7 -527.5363270009 -6.14D-09 2.54D-07 5.25D-12 231.5 + + + Total DFT energy = -527.536327000877 + One electron energy = -728.516632151817 + Coulomb energy = 231.924372753836 + Exchange-Corr. energy = -30.944067602896 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000110091 + + Total iterative time = 3.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141332D+02 Symmetry=ag + MO Center= 1.8D-16, -2.0D-16, -2.0D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996087 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.089367D+01 Symmetry=ag + MO Center= -1.2D-13, 1.3D-13, 1.3D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047126 5 Ar s 1 -0.312030 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.519916D+00 Symmetry=b1u + MO Center= 1.1D-25, -1.3D-25, 1.7D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996281 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.519915D+00 Symmetry=b3u + MO Center= -1.6D-13, -1.0D-25, -1.0D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996281 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.519915D+00 Symmetry=b2u + MO Center= 1.1D-25, 1.7D-13, -1.3D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996281 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.920561D-01 Symmetry=ag + MO Center= -1.1D-10, 1.2D-10, 1.2D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.649835 5 Ar s 4 0.442709 5 Ar s + 2 0.397199 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.844057D-01 Symmetry=b1u + MO Center= 3.5D-22, -3.9D-22, -1.1D-10, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.822149 5 Ar pz 13 0.325797 5 Ar pz + 7 -0.319799 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.843998D-01 Symmetry=b3u + MO Center= 1.0D-10, -3.1D-22, -3.1D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.822157 5 Ar px 11 0.325789 5 Ar px + 5 -0.319801 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.843940D-01 Symmetry=b2u + MO Center= 3.5D-22, -1.1D-10, -3.9D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.822164 5 Ar py 12 0.325780 5 Ar py + 6 -0.319803 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.947093D-01 Symmetry=b1u + MO Center= -4.7D-23, 5.3D-23, -1.1D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213681 5 Ar pz 10 -1.057498 5 Ar pz + 7 0.295065 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.947252D-01 Symmetry=b3u + MO Center= 9.8D-12, 4.3D-23, 4.3D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213683 5 Ar px 8 -1.057492 5 Ar px + 5 0.295063 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.947410D-01 Symmetry=b2u + MO Center= -4.7D-23, -1.1D-11, 5.3D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213685 5 Ar py 9 -1.057487 5 Ar py + 6 0.295061 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.959867D-01 Symmetry=ag + MO Center= -8.7D-26, 9.4D-26, 3.5D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958416 5 Ar s 3 -1.332297 5 Ar s + 14 -0.254467 5 Ar dxx 17 -0.254471 5 Ar dyy + 19 -0.254464 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.448193D-01 Symmetry=ag + MO Center= -6.5D-28, 2.3D-27, -8.5D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.448197D-01 Symmetry=b2g + MO Center= -4.8D-38, -2.2D-40, 1.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.448222D-01 Symmetry=b3g + MO Center= -4.1D-41, -7.4D-38, -2.1D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.448248D-01 Symmetry=b1g + MO Center= 1.2D-37, 1.5D-37, 3.9D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.448252D-01 Symmetry=ag + MO Center= -1.6D-28, -3.5D-27, -6.9D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.146870D+00 Symmetry=ag + MO Center= -1.6D-26, -3.0D-26, 2.4D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.826883 5 Ar s 14 -2.025148 5 Ar dxx + 17 -2.025148 5 Ar dyy 19 -2.025147 5 Ar dzz + 4 0.917528 5 Ar s 2 0.678133 5 Ar s + 1 -0.197068 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.606574 -4.303287 -4.303287 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.606535 -4.303267 -4.303267 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.606614 -4.303307 -4.303307 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.384 0.395 21.200 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.3 + 2 2 0 0.90E-02 0.81E-03 0.3 + 3 3 1 0.90E-04 0.70E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.536327000877 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.779124711 a.u. 21.2011 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00041 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00044 YZ -0.01713 ZZ -0.00039 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.69717 + Occ. 9 b2u --- Virt. 10 b1u 0.71690 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.536327000877 + Excitation energy = 0.779124710853 + Excited state energy = -526.757202290024 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.384 0.395 21.200 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 0.3 + 2 2 0 0.14E-01 0.79E-02 0.3 + 3 3 1 0.93E-04 0.22E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.536327000877 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.763555558 a.u. 20.7774 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70580 + Occ. 9 b2u --- Virt. 10 b1u -0.70781 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.536327000877 + Excitation energy = 0.763555557957 + Excited state energy = -526.772771442920 + + + Task times cpu: 5.4s wall: 5.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 233.7 + Time prior to 1st pass: 233.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5549686000 -5.28D+02 1.06D-02 1.46D-01 234.2 + d= 0,ls=0.0,diis 2 -527.5565390018 -1.57D-03 7.46D-03 6.23D-03 234.6 + d= 0,ls=0.0,diis 3 -527.5576816929 -1.14D-03 2.82D-03 2.88D-03 235.1 + d= 0,ls=0.0,diis 4 -527.5580069472 -3.25D-04 3.41D-04 1.12D-05 235.6 + d= 0,ls=0.0,diis 5 -527.5580087064 -1.76D-06 1.08D-04 2.85D-06 236.0 + d= 0,ls=0.0,diis 6 -527.5580091736 -4.67D-07 6.70D-06 9.50D-09 236.5 + + + Total DFT energy = -527.558009173615 + One electron energy = -728.558152184590 + Coulomb energy = 231.969184299969 + Exchange-Corr. energy = -30.969041288994 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000109219 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141370D+02 Symmetry=ag + MO Center= 1.5D-16, -1.7D-16, -1.7D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996065 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.088920D+01 Symmetry=ag + MO Center= -1.9D-13, 2.1D-13, 2.1D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046980 5 Ar s 1 -0.312031 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.521419D+00 Symmetry=b1u + MO Center= 7.1D-26, -8.1D-26, 1.1D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996337 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.521419D+00 Symmetry=b3u + MO Center= -1.0D-13, -6.5D-26, -6.5D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996337 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.521418D+00 Symmetry=b2u + MO Center= 7.1D-26, 1.1D-13, -8.1D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996337 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.944773D-01 Symmetry=ag + MO Center= -1.2D-10, 1.4D-10, 1.4D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.646284 5 Ar s 4 0.439499 5 Ar s + 2 0.396454 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.871346D-01 Symmetry=b1u + MO Center= 3.2D-22, -3.6D-22, -1.2D-10, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823259 5 Ar pz 13 0.324524 5 Ar pz + 7 -0.320013 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.871288D-01 Symmetry=b3u + MO Center= 1.1D-10, -2.9D-22, -2.9D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.823267 5 Ar px 11 0.324515 5 Ar px + 5 -0.320015 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.871230D-01 Symmetry=b2u + MO Center= 3.2D-22, -1.2D-10, -3.6D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.823274 5 Ar py 12 0.324507 5 Ar py + 6 -0.320017 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.887905D-01 Symmetry=b1u + MO Center= -4.5D-23, 5.1D-23, -1.2D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.214022 5 Ar pz 10 -1.056636 5 Ar pz + 7 0.294644 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.888061D-01 Symmetry=b3u + MO Center= 1.1D-11, 4.1D-23, 4.1D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.214024 5 Ar px 8 -1.056630 5 Ar px + 5 0.294641 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.888218D-01 Symmetry=b2u + MO Center= -4.5D-23, -1.2D-11, 5.1D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.214027 5 Ar py 9 -1.056625 5 Ar py + 6 0.294639 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.988546D-01 Symmetry=ag + MO Center= -1.8D-27, 2.7D-25, 4.5D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959351 5 Ar s 3 -1.329631 5 Ar s + 14 -0.255513 5 Ar dxx 17 -0.255517 5 Ar dyy + 19 -0.255509 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.397401D-01 Symmetry=ag + MO Center= -7.1D-27, -1.8D-27, -4.0D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.397406D-01 Symmetry=b2g + MO Center= 1.3D-36, 1.7D-40, -2.2D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.397431D-01 Symmetry=b3g + MO Center= -5.0D-39, -1.3D-36, 1.4D-36, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.397457D-01 Symmetry=b1g + MO Center= -1.3D-36, -2.6D-37, 4.4D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.397461D-01 Symmetry=ag + MO Center= 6.6D-28, 8.7D-27, -3.9D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.148135D+00 Symmetry=ag + MO Center= -1.5D-26, -3.3D-26, 3.3D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828415 5 Ar s 14 -2.025005 5 Ar dxx + 17 -2.025005 5 Ar dyy 19 -2.025004 5 Ar dzz + 4 0.917075 5 Ar s 2 0.678793 5 Ar s + 1 -0.197318 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.591556 -4.295778 -4.295778 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.591516 -4.295758 -4.295758 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.591595 -4.295798 -4.295798 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.387 0.389 21.114 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.3 + 2 2 0 0.10E-01 0.31E-02 0.3 + 3 3 1 0.85E-04 0.90E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.558009173615 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.775934823 a.u. 21.1143 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00016 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00017 YZ -0.00422 ZZ -0.00015 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70466 + Occ. 9 b2u --- Virt. 10 b1u 0.70955 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.558009173615 + Excitation energy = 0.775934822999 + Excited state energy = -526.782074350615 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.387 0.389 21.114 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.3 + 2 2 0 0.13E-01 0.58E-02 0.3 + 3 3 1 0.90E-04 0.18E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.558009173615 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.764586177 a.u. 20.8055 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70547 + Occ. 9 b2u --- Virt. 10 b1u -0.70821 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.558009173615 + Excitation energy = 0.764586177303 + Excited state energy = -526.793422996312 + + + Task times cpu: 4.9s wall: 4.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 238.6 + Time prior to 1st pass: 238.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.5634535747 -5.28D+02 1.05D-02 1.28D-01 239.1 + d= 0,ls=0.0,diis 2 -527.5653604932 -1.91D-03 7.45D-03 6.20D-03 239.5 + d= 0,ls=0.0,diis 3 -527.5655031283 -1.43D-04 2.90D-03 3.08D-03 240.0 + d= 0,ls=0.0,diis 4 -527.5658669353 -3.64D-04 2.39D-04 6.39D-06 240.4 + d= 0,ls=0.0,diis 5 -527.5658680559 -1.12D-06 6.25D-05 1.01D-06 240.9 + d= 0,ls=0.0,diis 6 -527.5658682150 -1.59D-07 3.76D-06 2.99D-09 241.3 + + + Total DFT energy = -527.565868214977 + One electron energy = -728.557261632440 + Coulomb energy = 231.969715902665 + Exchange-Corr. energy = -30.978322485202 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000109362 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141420D+02 Symmetry=ag + MO Center= 2.2D-16, -2.4D-16, -2.4D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996085 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.088982D+01 Symmetry=ag + MO Center= 4.4D-32, -4.8D-32, -4.8D-32, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047523 5 Ar s 1 -0.312164 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.518541D+00 Symmetry=b1u + MO Center= 7.7D-31, -8.8D-31, 1.5D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996492 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.518540D+00 Symmetry=b3u + MO Center= -1.4D-16, -8.3D-31, -7.0D-31, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996492 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.518540D+00 Symmetry=b2u + MO Center= 9.1D-31, 1.5D-16, -8.8D-31, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996492 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.939910D-01 Symmetry=ag + MO Center= -1.2D-10, 1.3D-10, 1.3D-10, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641541 5 Ar s 4 0.436439 5 Ar s + 2 0.394970 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.859247D-01 Symmetry=b1u + MO Center= 2.2D-22, -2.4D-22, -1.2D-10, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823065 5 Ar pz 13 0.324750 5 Ar pz + 7 -0.319692 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.859189D-01 Symmetry=b3u + MO Center= 1.1D-10, -2.0D-22, -2.0D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.823072 5 Ar px 11 0.324742 5 Ar px + 5 -0.319694 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.859131D-01 Symmetry=b2u + MO Center= 2.2D-22, -1.2D-10, -2.4D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.823079 5 Ar py 12 0.324734 5 Ar py + 6 -0.319696 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.882693D-01 Symmetry=b1u + MO Center= -3.4D-23, 3.8D-23, -1.2D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213961 5 Ar pz 10 -1.056792 5 Ar pz + 7 0.294471 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.882848D-01 Symmetry=b3u + MO Center= 1.1D-11, 3.1D-23, 3.1D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213964 5 Ar px 8 -1.056786 5 Ar px + 5 0.294469 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.883004D-01 Symmetry=b2u + MO Center= -3.4D-23, -1.2D-11, 3.8D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213966 5 Ar py 9 -1.056781 5 Ar py + 6 0.294467 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.032957D-01 Symmetry=ag + MO Center= 1.1D-26, 6.1D-26, 7.9D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960879 5 Ar s 3 -1.324244 5 Ar s + 14 -0.258064 5 Ar dxx 17 -0.258067 5 Ar dyy + 19 -0.258060 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.384197D-01 Symmetry=ag + MO Center= 1.3D-27, -4.7D-28, -9.0D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.384201D-01 Symmetry=b2g + MO Center= 2.2D-38, 7.4D-41, -5.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.384227D-01 Symmetry=b3g + MO Center= 2.4D-40, -1.1D-38, -2.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.384253D-01 Symmetry=b1g + MO Center= -1.8D-38, -1.1D-37, 7.0D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.384257D-01 Symmetry=ag + MO Center= 4.9D-27, 7.8D-28, -3.3D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.156511D+00 Symmetry=ag + MO Center= 3.1D-27, 5.1D-27, 3.1D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.831061 5 Ar s 14 -2.024654 5 Ar dxx + 17 -2.024654 5 Ar dyy 19 -2.024653 5 Ar dzz + 4 0.915267 5 Ar s 2 0.678821 5 Ar s + 1 -0.197387 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.591966 -4.295983 -4.295983 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.591927 -4.295963 -4.295963 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.592005 -4.296003 -4.296003 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.386 0.388 21.067 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.11E-01 0.45E-02 0.3 + 3 3 1 0.88E-04 0.10E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.565868214977 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.774203727 a.u. 21.0672 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00015 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00015 YZ -0.00293 ZZ -0.00014 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70540 + Occ. 9 b2u --- Virt. 10 b1u 0.70881 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.565868214977 + Excitation energy = 0.774203726807 + Excited state energy = -526.791664488170 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.386 0.388 21.067 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.3 + 2 2 0 0.12E-01 0.17E-02 0.3 + 3 3 1 0.82E-04 0.15E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.565868214977 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.771066107 a.u. 20.9818 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70188 + Occ. 9 b2u --- Virt. 10 b1u -0.71183 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.565868214977 + Excitation energy = 0.771066106544 + Excited state energy = -526.794802108433 + + + Task times cpu: 4.8s wall: 4.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 243.5 + Time prior to 1st pass: 243.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.3693320602 -5.27D+02 9.57D-03 2.40D-01 243.9 + d= 0,ls=0.0,diis 2 -527.3710732716 -1.74D-03 5.57D-03 3.29D-03 244.4 + d= 0,ls=0.0,diis 3 -527.3739939995 -2.92D-03 1.95D-03 1.36D-03 244.8 + d= 0,ls=0.0,diis 4 -527.3741263706 -1.32D-04 5.28D-04 2.14D-05 245.3 + d= 0,ls=0.0,diis 5 -527.3741289213 -2.55D-06 2.04D-04 1.03D-05 245.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -527.3741306438 -1.72D-06 1.01D-05 2.16D-08 246.2 + d= 0,ls=0.0,diis 7 -527.3741306485 -4.77D-09 3.53D-07 1.01D-11 246.6 + + + Total DFT energy = -527.374130648520 + One electron energy = -728.376120102424 + Coulomb energy = 231.766936387287 + Exchange-Corr. energy = -30.764946933384 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111099 + + Total iterative time = 3.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.139913D+02 Symmetry=ag + MO Center= 2.1D-16, -2.4D-16, -2.4D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995946 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.087061D+01 Symmetry=ag + MO Center= -5.8D-14, 6.3D-14, 6.3D-14, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044951 5 Ar s 1 -0.311628 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.503154D+00 Symmetry=b1u + MO Center= 9.3D-26, -1.1D-25, 1.9D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995423 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.503153D+00 Symmetry=b3u + MO Center= -1.7D-13, -8.5D-26, -8.5D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995423 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.503152D+00 Symmetry=b2u + MO Center= 9.3D-26, 1.9D-13, -1.1D-25, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995423 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.137715D-01 Symmetry=ag + MO Center= -8.7D-11, 9.5D-11, 9.5D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.648299 5 Ar s 4 0.445433 5 Ar s + 2 0.399164 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.078434D-01 Symmetry=b1u + MO Center= 2.0D-22, -2.2D-22, -8.7D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.820837 5 Ar pz 13 0.327283 5 Ar pz + 7 -0.320963 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.078375D-01 Symmetry=b3u + MO Center= 7.9D-11, -1.8D-22, -1.8D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.820844 5 Ar px 11 0.327275 5 Ar px + 5 -0.320965 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.078317D-01 Symmetry=b2u + MO Center= 2.0D-22, -8.7D-11, -2.2D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.820851 5 Ar py 12 0.327266 5 Ar py + 6 -0.320967 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.702206D-01 Symmetry=b1u + MO Center= -2.8D-23, 3.1D-23, -8.7D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213280 5 Ar pz 10 -1.058489 5 Ar pz + 7 0.296693 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.702365D-01 Symmetry=b3u + MO Center= 7.9D-12, 2.5D-23, 2.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213283 5 Ar px 8 -1.058483 5 Ar px + 5 0.296691 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.702524D-01 Symmetry=b2u + MO Center= -2.8D-23, -8.7D-12, 3.1D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213285 5 Ar py 9 -1.058477 5 Ar py + 6 0.296688 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.696948D-01 Symmetry=ag + MO Center= 1.2D-26, 6.7D-26, 4.6D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958229 5 Ar s 3 -1.331441 5 Ar s + 14 -0.255393 5 Ar dxx 17 -0.255397 5 Ar dyy + 19 -0.255390 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.198084D-01 Symmetry=ag + MO Center= -4.8D-28, -2.2D-27, 9.2D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.198088D-01 Symmetry=b2g + MO Center= 8.2D-39, 1.5D-41, -8.9D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.198114D-01 Symmetry=b3g + MO Center= -4.1D-40, -3.3D-38, 1.8D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.198140D-01 Symmetry=b1g + MO Center= -1.9D-37, -5.3D-38, -1.5D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.198144D-01 Symmetry=ag + MO Center= -5.8D-27, 3.5D-28, 3.9D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.117724D+00 Symmetry=ag + MO Center= 3.2D-27, -1.1D-26, -1.8D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.827492 5 Ar s 14 -2.025058 5 Ar dxx + 17 -2.025059 5 Ar dyy 19 -2.025058 5 Ar dzz + 4 0.916610 5 Ar s 2 0.680318 5 Ar s + 1 -0.197921 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.625645 -4.312822 -4.312822 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.625605 -4.312803 -4.312803 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.625685 -4.312842 -4.312842 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.408 0.370 21.172 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.11E-01 0.20E-02 0.3 + 3 3 1 0.95E-04 0.10E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.374130648520 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.778073898 a.u. 21.1725 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00005 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00006 YZ -0.00672 ZZ -0.00005 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70323 + Occ. 9 b2u --- Virt. 10 b1u 0.71096 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.374130648520 + Excitation energy = 0.778073897576 + Excited state energy = -526.596056750944 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.408 0.370 21.172 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 0.3 + 2 2 0 0.14E-01 0.14E-01 0.3 + 3 3 1 0.92E-04 0.19E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.374130648520 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.749735431 a.u. 20.4013 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70630 + Occ. 9 b2u --- Virt. 10 b1u -0.70739 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.374130648520 + Excitation energy = 0.749735431154 + Excited state energy = -526.624395217366 + + + Task times cpu: 5.3s wall: 5.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 248.8 + Time prior to 1st pass: 248.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -529.7089451268 -5.30D+02 3.52D-03 2.41D-02 249.0 + d= 0,ls=0.0,diis 2 -529.7095553667 -6.10D-04 1.97D-04 2.49D-05 249.2 + d= 0,ls=0.0,diis 3 -529.7095558782 -5.12D-07 9.58D-05 1.65D-06 249.3 + d= 0,ls=0.0,diis 4 -529.7095560027 -1.25D-07 3.36D-05 4.10D-07 249.5 + d= 0,ls=0.0,diis 5 -529.7095560574 -5.47D-08 3.18D-08 3.56D-13 249.7 + + + Total DFT energy = -529.709556057450 + One electron energy = -728.056616582124 + Coulomb energy = 231.439000109178 + Exchange-Corr. energy = -33.091939584504 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000120542 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.147747D+02 Symmetry=ag + MO Center= 5.5D-17, -6.0D-17, -6.0D-17, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996917 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.094774D+01 Symmetry=ag + MO Center= -9.4D-14, 1.0D-13, 1.0D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050896 5 Ar s 1 -0.311458 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.515379D+00 Symmetry=b1u + MO Center= 9.6D-27, -1.1D-26, 4.5D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996815 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.515378D+00 Symmetry=b3u + MO Center= -4.0D-14, -8.7D-27, -8.7D-27, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996815 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.515377D+00 Symmetry=b2u + MO Center= 9.5D-27, 4.5D-14, -1.1D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996815 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.901985D-01 Symmetry=ag + MO Center= -4.6D-11, 5.0D-11, 5.0D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.650901 5 Ar s 4 0.447912 5 Ar s + 2 0.394790 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.788609D-01 Symmetry=b1u + MO Center= 6.4D-23, -7.3D-23, -4.6D-11, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.808752 5 Ar pz 13 0.341083 5 Ar pz + 7 -0.315134 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.788550D-01 Symmetry=b3u + MO Center= 4.2D-11, -5.8D-23, -5.8D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.808760 5 Ar px 11 0.341074 5 Ar px + 5 -0.315137 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.788491D-01 Symmetry=b2u + MO Center= 6.4D-23, -4.6D-11, -7.3D-23, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.808767 5 Ar py 12 0.341065 5 Ar py + 6 -0.315139 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.920956D-01 Symmetry=b1u + MO Center= -8.3D-24, 9.4D-24, -3.8D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209474 5 Ar pz 10 -1.067794 5 Ar pz + 7 0.298265 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.921114D-01 Symmetry=b3u + MO Center= 3.5D-12, 7.6D-24, 7.6D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209477 5 Ar px 8 -1.067788 5 Ar px + 5 0.298263 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.921271D-01 Symmetry=b2u + MO Center= -8.3D-24, -3.8D-12, 9.4D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209479 5 Ar py 9 -1.067782 5 Ar py + 6 0.298261 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.841922D-01 Symmetry=ag + MO Center= 1.2D-26, 1.2D-28, 1.4D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.959113 5 Ar s 3 -1.326734 5 Ar s + 14 -0.258173 5 Ar dxx 17 -0.258176 5 Ar dyy + 19 -0.258170 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.549952D-01 Symmetry=ag + MO Center= -2.8D-27, -5.0D-29, 6.6D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.549956D-01 Symmetry=b2g + MO Center= -1.2D-39, 5.5D-40, -6.3D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.549981D-01 Symmetry=b3g + MO Center= -3.1D-40, -3.1D-38, 3.7D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.550007D-01 Symmetry=b1g + MO Center= -3.9D-38, -3.1D-38, -1.4D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.550011D-01 Symmetry=ag + MO Center= 1.7D-27, 5.5D-27, 6.8D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.153334D+00 Symmetry=ag + MO Center= 9.0D-27, -5.6D-28, -9.3D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.828478 5 Ar s 14 -2.024625 5 Ar dxx + 17 -2.024625 5 Ar dyy 19 -2.024624 5 Ar dzz + 4 0.913499 5 Ar s 2 0.673742 5 Ar s + 1 -0.194994 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.766326 -4.383163 -4.383163 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.766285 -4.383142 -4.383142 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.766368 -4.383184 -4.383184 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.379 0.392 20.978 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.93E-02 0.10+100 0.2 + 2 2 0 0.54E-02 0.54E-03 0.2 + 3 3 1 0.86E-04 0.24E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -529.709556057450 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.769934742 a.u. 20.9510 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.25448 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.69218 + Occ. 9 b2u --- Virt. 10 b1u -0.72163 + + Target root = 1 + Target symmetry = none + Ground state energy = -529.709556057450 + Excitation energy = 0.769934742403 + Excited state energy = -528.939621315047 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.379 0.392 20.978 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.2 + 2 2 0 0.15E-01 0.14E-01 0.2 + 3 3 1 0.88E-04 0.24E-03 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -529.709556057450 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.742898946 a.u. 20.2153 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70623 + Occ. 9 b2u --- Virt. 10 b1u -0.70733 + + Target root = 1 + Target symmetry = none + Ground state energy = -529.709556057450 + Excitation energy = 0.742898946140 + Excited state energy = -528.966657111310 + + + Task times cpu: 2.2s wall: 2.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 251.1 + Time prior to 1st pass: 251.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -531.1023505890 -5.31D+02 1.04D-02 5.82D-02 251.2 + d= 0,ls=0.0,diis 2 -531.1031446811 -7.94D-04 6.09D-03 5.75D-03 251.4 + d= 0,ls=0.0,diis 3 -531.1036632903 -5.19D-04 2.12D-03 1.60D-03 251.6 + d= 0,ls=0.0,diis 4 -531.1038713683 -2.08D-04 1.74D-05 9.45D-08 251.7 + d= 0,ls=0.0,diis 5 -531.1038713826 -1.44D-08 3.19D-07 3.78D-11 251.9 + + + Total DFT energy = -531.103871382622 + One electron energy = -728.601856298614 + Coulomb energy = 232.034971255617 + Exchange-Corr. energy = -34.536986339626 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000113164 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.151430D+02 Symmetry=ag + MO Center= 1.0D-16, -1.1D-16, -1.1D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997157 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.102597D+01 Symmetry=ag + MO Center= -4.2D-14, 4.6D-14, 4.6D-14, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.053076 5 Ar s 1 -0.311633 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.598353D+00 Symmetry=b1u + MO Center= 2.0D-26, -2.2D-26, 9.6D-14, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997996 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.598352D+00 Symmetry=b3u + MO Center= -8.8D-14, -1.8D-26, -1.8D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997996 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.598352D+00 Symmetry=b2u + MO Center= 2.0D-26, 9.6D-14, -2.3D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997996 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.952758D-01 Symmetry=ag + MO Center= -7.4D-28, 8.1D-28, 8.1D-28, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.665086 5 Ar s 4 0.440713 5 Ar s + 2 0.394135 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.813813D-01 Symmetry=b1u + MO Center= 1.8D-24, -2.1D-24, 3.0D-13, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.818181 5 Ar pz 13 0.330373 5 Ar pz + 7 -0.315626 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.813754D-01 Symmetry=b3u + MO Center= -2.7D-13, -1.7D-24, -1.7D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.818188 5 Ar px 11 0.330364 5 Ar px + 5 -0.315628 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.813696D-01 Symmetry=b2u + MO Center= 1.8D-24, 3.0D-13, -2.1D-24, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.818196 5 Ar py 12 0.330356 5 Ar py + 6 -0.315630 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.935429D-01 Symmetry=b1u + MO Center= -6.2D-25, 7.1D-25, -4.4D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212442 5 Ar pz 10 -1.060610 5 Ar pz + 7 0.293762 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.935588D-01 Symmetry=b3u + MO Center= -1.4D-10, -5.6D-13, -5.6D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212444 5 Ar px 8 -1.060604 5 Ar px + 5 0.293760 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.935746D-01 Symmetry=b2u + MO Center= 5.3D-13, 1.5D-10, -6.0D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212447 5 Ar py 9 -1.060599 5 Ar py + 6 0.293757 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.863121D-01 Symmetry=ag + MO Center= 1.3D-10, -1.4D-10, 1.5D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.958980 5 Ar s 3 -1.332846 5 Ar s + 14 -0.253298 5 Ar dxx 17 -0.253301 5 Ar dyy + 19 -0.253295 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.551747D-01 Symmetry=ag + MO Center= -2.3D-13, 2.8D-14, -7.1D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.551751D-01 Symmetry=b2g + MO Center= -3.2D-23, 1.1D-23, 5.6D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.551777D-01 Symmetry=b3g + MO Center= -1.3D-23, 3.9D-23, 6.0D-13, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.551802D-01 Symmetry=b1g + MO Center= -5.3D-13, 5.6D-13, 9.2D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.551806D-01 Symmetry=ag + MO Center= -2.3D-13, 4.9D-13, -6.6D-30, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.136227D+00 Symmetry=ag + MO Center= 7.7D-12, -8.5D-12, 2.7D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.823778 5 Ar s 14 -2.025200 5 Ar dxx + 17 -2.025200 5 Ar dyy 19 -2.025199 5 Ar dzz + 4 0.917274 5 Ar s 2 0.670722 5 Ar s + 1 -0.193665 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.643948 -4.321974 -4.321974 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.643908 -4.321954 -4.321954 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.643988 -4.321994 -4.321994 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.381 0.394 21.086 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.84E-02 0.10+100 0.2 + 2 2 0 0.53E-02 0.11E-02 0.2 + 3 3 1 0.83E-04 0.22E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -531.103871382622 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.772707354 a.u. 21.0264 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.23418 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70021 + Occ. 9 b2u --- Virt. 10 b1u -0.71386 + + Target root = 1 + Target symmetry = none + Ground state energy = -531.103871382622 + Excitation energy = 0.772707354083 + Excited state energy = -530.331164028539 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.381 0.394 21.086 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 0.2 + 2 2 0 0.17E-01 0.17E-01 0.2 + 3 3 0 0.11E-03 0.29E-03 0.2 + 4 4 1 0.39E-07 0.11E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -531.103871382622 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.741685709 a.u. 20.1823 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u 0.70625 + Occ. 9 b2u --- Virt. 10 b1u 0.70717 + + Target root = 1 + Target symmetry = none + Ground state energy = -531.103871382622 + Excitation energy = 0.741685709085 + Excited state energy = -530.362185673537 + + + Task times cpu: 2.5s wall: 2.5s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 253.5 + Time prior to 1st pass: 253.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4417139038 -5.27D+02 6.42D-03 9.58D-02 253.7 + d= 0,ls=0.0,diis 2 -527.4435866816 -1.87D-03 3.64D-03 1.40D-03 253.9 + d= 0,ls=0.0,diis 3 -527.4436612979 -7.46D-05 1.63D-03 1.01D-03 254.1 + d= 0,ls=0.0,diis 4 -527.4437921942 -1.31D-04 1.89D-05 1.21D-07 254.3 + d= 0,ls=0.0,diis 5 -527.4437922123 -1.80D-08 2.39D-08 2.16D-13 254.5 + + + Total DFT energy = -527.443792212279 + One electron energy = -728.234933767325 + Coulomb energy = 231.620711081192 + Exchange-Corr. energy = -30.829569526146 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000114465 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.141580D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996319 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.086769D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047633 5 Ar s 1 -0.311703 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.457065D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995689 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.457064D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995689 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.457063D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995690 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-8.913453D-01 Symmetry=ag + MO Center= -8.2D-11, 9.0D-11, 9.0D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.637249 5 Ar s 4 0.439972 5 Ar s + 2 0.394755 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.806983D-01 Symmetry=b1u + MO Center= 1.6D-22, -1.8D-22, -8.3D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.816451 5 Ar pz 13 0.332305 5 Ar pz + 7 -0.319289 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.806924D-01 Symmetry=b3u + MO Center= 7.6D-11, -1.5D-22, -1.5D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.816459 5 Ar px 11 0.332296 5 Ar px + 5 -0.319291 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.806865D-01 Symmetry=b2u + MO Center= 1.6D-22, -8.3D-11, -1.8D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.816466 5 Ar py 12 0.332288 5 Ar py + 6 -0.319293 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.962772D-01 Symmetry=b1u + MO Center= -2.2D-23, 2.5D-23, -7.1D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211915 5 Ar pz 10 -1.061885 5 Ar pz + 7 0.297604 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.962929D-01 Symmetry=b3u + MO Center= 6.5D-12, 2.0D-23, 2.0D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211917 5 Ar px 8 -1.061879 5 Ar px + 5 0.297602 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.963087D-01 Symmetry=b2u + MO Center= -2.2D-23, -7.1D-12, 2.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211920 5 Ar py 9 -1.061873 5 Ar py + 6 0.297600 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.993208D-01 Symmetry=ag + MO Center= -2.3D-25, 1.1D-25, 1.3D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.961643 5 Ar s 3 -1.318639 5 Ar s + 14 -0.261729 5 Ar dxx 17 -0.261733 5 Ar dyy + 19 -0.261725 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.406806D-01 Symmetry=ag + MO Center= -2.5D-27, 5.3D-28, 7.9D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.406810D-01 Symmetry=b2g + MO Center= -1.2D-37, -4.1D-42, -1.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.406836D-01 Symmetry=b3g + MO Center= 1.5D-41, 1.7D-37, -2.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.406862D-01 Symmetry=b1g + MO Center= -4.4D-38, -6.1D-38, -2.4D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.406866D-01 Symmetry=ag + MO Center= -9.2D-28, -2.8D-27, 8.1D-29, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.152994D+00 Symmetry=ag + MO Center= 5.4D-26, -5.3D-26, -3.7D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.833710 5 Ar s 14 -2.024178 5 Ar dxx + 17 -2.024179 5 Ar dyy 19 -2.024178 5 Ar dzz + 4 0.911930 5 Ar s 2 0.678791 5 Ar s + 1 -0.197247 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.673579 -4.336789 -4.336789 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.673538 -4.336769 -4.336769 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.673619 -4.336809 -4.336809 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.381 0.396 21.142 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 0.3 + 2 2 0 0.12E-01 0.29E-02 0.3 + 3 3 0 0.11E-03 0.12E-03 0.3 + 4 4 0 0.11E-03 0.57E-10 0.3 + 5 5 0 0.11E-03 0.67E-12 0.3 + 6 6 0 0.11E-03 0.23E-11 0.3 + 7 7 1 0.24E-05 0.11E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.443792212279 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.776985203 a.u. 21.1429 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00005 XZ 0.00005 + Transition Moments YY 0.00000 YZ 0.00471 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70441 + Occ. 9 b2u --- Virt. 10 b1u -0.70980 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.443792212279 + Excitation energy = 0.776985203224 + Excited state energy = -526.666807009056 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.381 0.396 21.142 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.3 + 2 2 0 0.12E-01 0.12E-01 0.3 + 3 3 1 0.73E-04 0.14E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.443792212279 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.753594398 a.u. 20.5064 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70626 + Occ. 9 b2u --- Virt. 10 b1u -0.70757 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.443792212279 + Excitation energy = 0.753594397739 + Excited state energy = -526.690197814541 + + + Task times cpu: 3.7s wall: 3.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 257.2 + Time prior to 1st pass: 257.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4396410252 -5.27D+02 4.72D-03 5.95D-02 257.5 + d= 0,ls=0.0,diis 2 -527.4409042977 -1.26D-03 1.99D-03 5.04D-04 257.7 + d= 0,ls=0.0,diis 3 -527.4409506543 -4.64D-05 7.70D-04 2.31D-04 257.9 + d= 0,ls=0.0,diis 4 -527.4409794219 -2.88D-05 1.03D-05 4.01D-08 258.1 + d= 0,ls=0.0,diis 5 -527.4409794269 -4.95D-09 4.60D-07 7.24D-11 258.4 + + + Total DFT energy = -527.440979426891 + One electron energy = -728.217803018667 + Coulomb energy = 231.604976146558 + Exchange-Corr. energy = -30.828152554782 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000114923 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.152855D+02 Symmetry=ag + MO Center= -9.5D-16, 1.0D-15, 1.0D-15, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996341 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.122883D+01 Symmetry=ag + MO Center= -5.3D-31, 5.8D-31, 5.8D-31, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048569 5 Ar s 1 -0.312073 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.734278D+00 Symmetry=b1u + MO Center= -2.4D-30, 2.7D-30, -9.7D-16, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996120 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.734277D+00 Symmetry=b3u + MO Center= 8.8D-16, 2.6D-30, 2.2D-30, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996120 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.734277D+00 Symmetry=b2u + MO Center= -2.9D-30, -9.7D-16, 2.7D-30, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996120 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.965667D-01 Symmetry=ag + MO Center= 1.3D-30, -1.5D-30, -1.5D-30, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635898 5 Ar s 4 0.445951 5 Ar s + 2 0.393968 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.420135D-01 Symmetry=b1u + MO Center= 9.7D-30, -1.1D-29, -1.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.815886 5 Ar pz 13 0.332960 5 Ar pz + 7 -0.318327 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.420079D-01 Symmetry=b3u + MO Center= 1.2D-16, -1.1D-29, -8.8D-30, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815893 5 Ar px 11 0.332952 5 Ar px + 5 -0.318329 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.420022D-01 Symmetry=b2u + MO Center= 1.2D-29, -1.3D-16, -1.1D-29, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815901 5 Ar py 12 0.332943 5 Ar py + 6 -0.318331 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.434444D-01 Symmetry=b1u + MO Center= -1.1D-30, 1.2D-30, 6.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211735 5 Ar pz 10 -1.062333 5 Ar pz + 7 0.297196 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.434600D-01 Symmetry=b3u + MO Center= -5.5D-17, 1.2D-30, 9.6D-31, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211738 5 Ar px 8 -1.062327 5 Ar px + 5 0.297193 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.434756D-01 Symmetry=b2u + MO Center= -1.3D-30, 6.0D-17, 1.2D-30, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211740 5 Ar py 9 -1.062322 5 Ar py + 6 0.297191 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.478091D-01 Symmetry=ag + MO Center= -5.6D-26, 1.8D-25, 1.2D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.963413 5 Ar s 3 -1.307744 5 Ar s + 14 -0.268446 5 Ar dxx 17 -0.268449 5 Ar dyy + 19 -0.268442 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.253991D-01 Symmetry=ag + MO Center= 5.5D-33, 2.0D-33, 6.0D-33, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.253996D-01 Symmetry=b2g + MO Center= 3.7D-39, 1.0D-41, 2.1D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.254021D-01 Symmetry=b3g + MO Center= -1.2D-41, -4.2D-39, -9.0D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.254047D-01 Symmetry=b1g + MO Center= 8.7D-40, 2.4D-39, -1.1D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.254051D-01 Symmetry=ag + MO Center= -9.8D-34, -2.0D-33, 1.1D-34, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.278308D+00 Symmetry=ag + MO Center= -8.8D-32, -2.7D-31, 3.6D-32, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.837630 5 Ar s 14 -2.023302 5 Ar dxx + 17 -2.023303 5 Ar dyy 19 -2.023302 5 Ar dzz + 4 0.905197 5 Ar s 2 0.677797 5 Ar s + 1 -0.197120 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.686602 -4.343301 -4.343301 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.686563 -4.343281 -4.343281 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.686642 -4.343321 -4.343321 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.442 0.443 24.094 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 0.5 + 2 2 0 0.70E-02 0.17E-03 0.5 + 3 3 0 0.15E-01 0.17E-02 0.5 + 4 4 1 0.10E-04 0.25E-04 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.440979426891 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.791917990 a.u. 21.5492 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00719 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70297 + Occ. 9 b2u --- Virt. 10 b1u -0.71121 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.440979426891 + Excitation energy = 0.791917990076 + Excited state energy = -526.649061436815 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.442 0.443 24.094 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.5 + 2 2 0 0.51E-01 0.95E-02 0.5 + 3 3 0 0.41E-02 0.40E-02 0.5 + 4 4 1 0.42E-05 0.18E-05 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.440979426891 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.765778481 a.u. 20.8379 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70615 + Occ. 9 b2u --- Virt. 10 b1u -0.70733 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.440979426891 + Excitation energy = 0.765778481031 + Excited state energy = -526.675200945860 + + + Task times cpu: 5.1s wall: 5.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 262.4 + Time prior to 1st pass: 262.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858965 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -529.1299077974 -5.29D+02 8.52D-03 2.00D-02 262.6 + d= 0,ls=0.0,diis 2 -529.1308840408 -9.76D-04 5.01D-03 4.53D-03 262.8 + d= 0,ls=0.0,diis 3 -529.1314325153 -5.48D-04 1.33D-03 6.87D-04 263.0 + d= 0,ls=0.0,diis 4 -529.1315195047 -8.70D-05 2.86D-05 2.73D-07 263.2 + d= 0,ls=0.0,diis 5 -529.1315195451 -4.04D-08 7.44D-08 2.47D-12 263.4 + + + Total DFT energy = -529.131519545075 + One electron energy = -728.524456222386 + Coulomb energy = 231.946521475599 + Exchange-Corr. energy = -32.553584798288 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000111917 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.145092D+02 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996741 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.096033D+01 Symmetry=ag + MO Center= -1.3D-13, 1.5D-13, 1.5D-13, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.052182 5 Ar s 1 -0.312269 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.512206D+00 Symmetry=b1u + MO Center= 5.0D-26, -5.7D-26, 1.1D-13, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997006 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.512206D+00 Symmetry=b3u + MO Center= -9.8D-14, -4.6D-26, -4.6D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997006 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.512205D+00 Symmetry=b2u + MO Center= 5.0D-26, 1.1D-13, -5.7D-26, r^2= 4.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997006 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.054167D-01 Symmetry=ag + MO Center= -8.0D-11, 8.8D-11, 8.8D-11, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635131 5 Ar s 4 0.430256 5 Ar s + 2 0.389501 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-3.883445D-01 Symmetry=b1u + MO Center= 1.7D-22, -1.9D-22, -8.0D-11, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.819723 5 Ar pz 13 0.328592 5 Ar pz + 7 -0.317865 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-3.883386D-01 Symmetry=b3u + MO Center= 7.3D-11, -1.5D-22, -1.5D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.819730 5 Ar px 11 0.328584 5 Ar px + 5 -0.317867 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-3.883328D-01 Symmetry=b2u + MO Center= 1.7D-22, -8.0D-11, -1.9D-22, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.819738 5 Ar py 12 0.328576 5 Ar py + 6 -0.317869 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 3.954258D-01 Symmetry=b1u + MO Center= -2.5D-23, 2.8D-23, -7.7D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212927 5 Ar pz 10 -1.059400 5 Ar pz + 7 0.294706 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 3.954416D-01 Symmetry=b3u + MO Center= 7.0D-12, 2.3D-23, 2.3D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212929 5 Ar px 8 -1.059394 5 Ar px + 5 0.294704 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 3.954573D-01 Symmetry=b2u + MO Center= -2.5D-23, -7.7D-12, 2.8D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212931 5 Ar py 9 -1.059388 5 Ar py + 6 0.294701 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 4.968099D-01 Symmetry=ag + MO Center= -2.7D-25, -1.1D-25, 1.1D-25, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.964807 5 Ar s 3 -1.310136 5 Ar s + 14 -0.264787 5 Ar dxx 17 -0.264791 5 Ar dyy + 19 -0.264783 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.299095D-01 Symmetry=ag + MO Center= -2.3D-27, 4.5D-29, -1.7D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.299099D-01 Symmetry=b2g + MO Center= 4.6D-38, 1.2D-40, 1.5D-37, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.299125D-01 Symmetry=b3g + MO Center= 2.1D-41, -9.7D-38, -8.2D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.299151D-01 Symmetry=b1g + MO Center= -7.2D-38, 2.2D-37, -1.9D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.299155D-01 Symmetry=ag + MO Center= -3.3D-27, -6.3D-27, -1.4D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 Ar dyy 14 -0.707108 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.157485D+00 Symmetry=ag + MO Center= 7.6D-28, -1.8D-26, 3.5D-27, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.836752 5 Ar s 14 -2.023655 5 Ar dxx + 17 -2.023655 5 Ar dyy 19 -2.023654 5 Ar dzz + 4 0.909746 5 Ar s 2 0.674773 5 Ar s + 1 -0.195667 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.625154 -4.312577 -4.312577 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.625114 -4.312557 -4.312557 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.625194 -4.312597 -4.312597 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26211984 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.388 0.395 21.327 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.3 + 2 2 0 0.10E-01 0.17E-02 0.3 + 3 3 1 0.87E-04 0.93E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -529.131519545075 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.783780028 a.u. 21.3277 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00006 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00007 YZ -0.00824 ZZ -0.00006 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u -0.70236 + Occ. 9 b2u --- Virt. 10 b1u 0.71182 + + Target root = 1 + Target symmetry = none + Ground state energy = -529.131519545075 + Excitation energy = 0.783780028005 + Excited state energy = -528.347739517070 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.388 0.395 21.327 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 0.3 + 2 2 0 0.13E-01 0.13E-01 0.3 + 3 3 1 0.84E-04 0.17E-03 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -529.131519545075 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.757646572 a.u. 20.6166 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70628 + Occ. 9 b2u --- Virt. 10 b1u -0.70746 + + Target root = 1 + Target symmetry = none + Ground state energy = -529.131519545075 + Excitation energy = 0.757646571664 + Excited state energy = -528.373872973410 + + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 265.0 + Time prior to 1st pass: 265.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860825 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.3540152542 -5.27D+02 5.24D-03 9.40D-02 265.2 + d= 0,ls=0.0,diis 2 -527.3557215183 -1.71D-03 2.54D-03 7.10D-04 265.4 + d= 0,ls=0.0,diis 3 -527.3557695982 -4.81D-05 1.09D-03 4.58D-04 265.6 + d= 0,ls=0.0,diis 4 -527.3558282556 -5.87D-05 1.88D-05 1.28D-07 265.7 + d= 0,ls=0.0,diis 5 -527.3558282735 -1.79D-08 2.36D-07 2.12D-11 265.9 + + + Total DFT energy = -527.355828273519 + One electron energy = -728.198469508785 + Coulomb energy = 231.581191782442 + Exchange-Corr. energy = -30.738550547177 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000115301 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.152538D+02 Symmetry=ag + MO Center= 2.2D-16, -2.4D-16, -2.4D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996266 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.116535D+01 Symmetry=ag + MO Center= -5.9D-14, 6.5D-14, 6.5D-14, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.047317 5 Ar s 1 -0.311820 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.692572D+00 Symmetry=b1u + MO Center= 6.9D-26, -7.8D-26, 1.5D-13, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995991 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.692571D+00 Symmetry=b3u + MO Center= -1.4D-13, -6.3D-26, -6.3D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995991 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.692570D+00 Symmetry=b2u + MO Center= 6.9D-26, 1.5D-13, -7.8D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995991 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-9.447512D-01 Symmetry=ag + MO Center= -7.4D-11, 8.1D-11, 8.1D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643340 5 Ar s 4 0.446604 5 Ar s + 2 0.396176 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.015984D-01 Symmetry=b1u + MO Center= 1.6D-22, -1.8D-22, -7.4D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.815407 5 Ar pz 13 0.333504 5 Ar pz + 7 -0.318412 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.015927D-01 Symmetry=b3u + MO Center= 6.8D-11, -1.5D-22, -1.5D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815415 5 Ar px 11 0.333495 5 Ar px + 5 -0.318414 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.015870D-01 Symmetry=b2u + MO Center= 1.6D-22, -7.4D-11, -1.8D-22, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815422 5 Ar py 12 0.333487 5 Ar py + 6 -0.318416 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.131267D-01 Symmetry=b1u + MO Center= -2.2D-23, 2.5D-23, -7.0D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211586 5 Ar pz 10 -1.062697 5 Ar pz + 7 0.297536 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.131423D-01 Symmetry=b3u + MO Center= 6.4D-12, 2.0D-23, 2.0D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211588 5 Ar px 8 -1.062691 5 Ar px + 5 0.297534 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.131580D-01 Symmetry=b2u + MO Center= -2.2D-23, -7.0D-12, 2.5D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211590 5 Ar py 9 -1.062685 5 Ar py + 6 0.297532 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.145020D-01 Symmetry=ag + MO Center= 4.6D-28, 5.6D-26, -4.6D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.960905 5 Ar s 3 -1.318952 5 Ar s + 14 -0.262361 5 Ar dxx 17 -0.262364 5 Ar dyy + 19 -0.262358 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 8.914186D-01 Symmetry=ag + MO Center= -4.0D-27, -1.8D-28, -7.4D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 8.914190D-01 Symmetry=b2g + MO Center= -7.3D-38, -7.1D-41, -1.0D-40, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 8.914216D-01 Symmetry=b3g + MO Center= 3.1D-42, 3.8D-40, 3.4D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 8.914241D-01 Symmetry=b1g + MO Center= 8.1D-39, -5.3D-38, 1.7D-42, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 8.914245D-01 Symmetry=ag + MO Center= 1.7D-27, 8.0D-27, -1.5D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.229519D+00 Symmetry=ag + MO Center= -8.0D-27, -2.4D-26, -1.2D-26, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.832596 5 Ar s 14 -2.024137 5 Ar dxx + 17 -2.024138 5 Ar dyy 19 -2.024137 5 Ar dzz + 4 0.910298 5 Ar s 2 0.678448 5 Ar s + 1 -0.197180 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.690738 -4.345369 -4.345369 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.690698 -4.345349 -4.345349 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.690778 -4.345389 -4.345389 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26213844 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.402 0.413 22.169 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.4 + 2 2 0 0.32E-02 0.97E-04 0.4 + 3 3 0 0.18E-02 0.60E-03 0.4 + 4 4 1 0.27E-05 0.36E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.355828273519 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.788316155 a.u. 21.4512 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.02014 ZZ -0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.69551 + Occ. 9 b2u --- Virt. 10 b1u -0.71852 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.355828273519 + Excitation energy = 0.788316155470 + Excited state energy = -526.567512118049 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.402 0.413 22.169 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.4 + 2 2 0 0.11E-01 0.15E-01 0.4 + 3 3 0 0.57E-03 0.10E-03 0.4 + 4 4 1 0.48E-06 0.39E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.355828273519 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.759680806 a.u. 20.6720 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70617 + Occ. 9 b2u --- Virt. 10 b1u -0.70725 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.355828273519 + Excitation energy = 0.759680805691 + Excited state energy = -526.596147467828 + + + Task times cpu: 4.4s wall: 4.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 269.4 + Time prior to 1st pass: 269.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860825 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4108384572 -5.27D+02 6.19D-03 1.02D-01 269.6 + d= 0,ls=0.0,diis 2 -527.4128876756 -2.05D-03 2.07D-03 6.03D-04 269.7 + d= 0,ls=0.0,diis 3 -527.4129478305 -6.02D-05 7.57D-04 2.24D-04 269.9 + d= 0,ls=0.0,diis 4 -527.4129750699 -2.72D-05 5.14D-06 1.16D-08 270.1 + d= 0,ls=0.0,diis 5 -527.4129750712 -1.31D-09 4.03D-07 5.30D-11 270.3 + + + Total DFT energy = -527.412975071220 + One electron energy = -728.244237819994 + Coulomb energy = 231.629963775647 + Exchange-Corr. energy = -30.798701026872 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000113112 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.144416D+02 Symmetry=ag + MO Center= 1.1D-16, -1.2D-16, -1.2D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996302 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.113715D+01 Symmetry=ag + MO Center= -3.6D-14, 3.9D-14, 3.9D-14, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046927 5 Ar s 1 -0.311580 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.689203D+00 Symmetry=b1u + MO Center= 2.8D-26, -3.2D-26, 9.8D-14, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995670 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.689202D+00 Symmetry=b3u + MO Center= -9.0D-14, -2.6D-26, -2.6D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995670 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.689201D+00 Symmetry=b2u + MO Center= 2.8D-26, 9.8D-14, -3.2D-26, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995670 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.031628D+00 Symmetry=ag + MO Center= -4.7D-11, 5.1D-11, 5.1D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631726 5 Ar s 4 0.448695 5 Ar s + 2 0.395639 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.655642D-01 Symmetry=b1u + MO Center= 6.2D-23, -7.0D-23, -4.7D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.818223 5 Ar pz 13 0.330280 5 Ar pz + 7 -0.319862 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.655587D-01 Symmetry=b3u + MO Center= 4.3D-11, -5.6D-23, -5.6D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.818230 5 Ar px 11 0.330272 5 Ar px + 5 -0.319864 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.655531D-01 Symmetry=b2u + MO Center= 6.2D-23, -4.7D-11, -7.0D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.818238 5 Ar py 12 0.330264 5 Ar py + 6 -0.319866 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.595900D-01 Symmetry=b1u + MO Center= -8.5D-24, 9.6D-24, -4.6D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212468 5 Ar pz 10 -1.060520 5 Ar pz + 7 0.297052 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.596055D-01 Symmetry=b3u + MO Center= 4.2D-12, 7.8D-24, 7.8D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212471 5 Ar px 8 -1.060514 5 Ar px + 5 0.297050 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.596210D-01 Symmetry=b2u + MO Center= -8.5D-24, -4.6D-12, 9.6D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212473 5 Ar py 9 -1.060508 5 Ar py + 6 0.297048 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.693251D-01 Symmetry=ag + MO Center= 7.8D-26, 6.6D-26, -1.2D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.963506 5 Ar s 3 -1.305282 5 Ar s + 14 -0.270312 5 Ar dxx 17 -0.270315 5 Ar dyy + 19 -0.270308 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.512844D-01 Symmetry=ag + MO Center= 1.3D-27, -3.4D-28, -7.7D-27, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.512849D-01 Symmetry=b2g + MO Center= -2.6D-38, 2.0D-41, -1.8D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.512874D-01 Symmetry=b3g + MO Center= 2.6D-41, 1.3D-38, 1.2D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.512899D-01 Symmetry=b1g + MO Center= -6.3D-39, -1.1D-38, -2.1D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.512904D-01 Symmetry=ag + MO Center= -9.6D-28, 6.6D-27, -5.1D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.304545D+00 Symmetry=ag + MO Center= 1.1D-26, -2.2D-27, 5.3D-27, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.839210 5 Ar s 14 -2.023068 5 Ar dxx + 17 -2.023069 5 Ar dyy 19 -2.023068 5 Ar dzz + 4 0.903639 5 Ar s 2 0.679361 5 Ar s + 1 -0.197756 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.664105 -4.332052 -4.332052 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.664065 -4.332033 -4.332033 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.664144 -4.332072 -4.332072 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26213844 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.466 0.460 25.174 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 0.4 + 2 2 0 0.63E-02 0.12E-03 0.4 + 3 3 0 0.29E-01 0.16E-02 0.4 + 4 4 1 0.54E-04 0.10E-03 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.412975071220 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.797894985 a.u. 21.7118 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00744 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70281 + Occ. 9 b2u --- Virt. 10 b1u -0.71138 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.412975071220 + Excitation energy = 0.797894984691 + Excited state energy = -526.615080086529 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.466 0.460 25.174 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.4 + 2 2 0 0.53E-01 0.75E-02 0.4 + 3 3 0 0.63E-02 0.62E-02 0.4 + 4 4 1 0.14E-04 0.40E-05 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.412975071220 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.771605708 a.u. 20.9965 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70612 + Occ. 9 b2u --- Virt. 10 b1u -0.70730 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.412975071220 + Excitation energy = 0.771605707928 + Excited state energy = -526.641369363292 + + + Task times cpu: 4.3s wall: 4.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ar user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ar 1.00 88 4.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -526.71772032 + + Non-variational initial energy + ------------------------------ + + Total energy = -526.717720 + 1-e energy = -727.986939 + 2-e energy = 201.269218 + HOMO = -0.592633 + LUMO = 0.610027 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 273.7 + Time prior to 1st pass: 273.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860825 + Stack Space remaining (MW): 13.11 13106970 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -527.4485759032 -5.27D+02 4.41D-03 6.12D-02 273.8 + d= 0,ls=0.0,diis 2 -527.4498530352 -1.28D-03 1.56D-03 3.37D-04 274.0 + d= 0,ls=0.0,diis 3 -527.4498866884 -3.37D-05 5.75D-04 1.31D-04 274.2 + d= 0,ls=0.0,diis 4 -527.4499026175 -1.59D-05 7.61D-06 2.18D-08 274.4 + d= 0,ls=0.0,diis 5 -527.4499026200 -2.53D-09 5.09D-07 8.14D-11 274.6 + + + Total DFT energy = -527.449902620004 + One electron energy = -728.197473682677 + Coulomb energy = 231.582641696194 + Exchange-Corr. energy = -30.835070633520 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 18.000000114873 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 2.0 2.0 + b3g 0.0 0.0 + b3u 2.0 2.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.153244D+02 Symmetry=ag + MO Center= 1.3D-16, -1.4D-16, -1.4D-16, r^2= 2.8D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996359 5 Ar s + + Vector 2 Occ=2.000000D+00 E=-1.125599D+01 Symmetry=ag + MO Center= -9.9D-32, 1.1D-31, 1.1D-31, r^2= 5.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048396 5 Ar s 1 -0.311984 5 Ar s + + Vector 3 Occ=2.000000D+00 E=-8.759453D+00 Symmetry=b1u + MO Center= 2.1D-31, -2.3D-31, 9.9D-17, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996039 5 Ar pz + + Vector 4 Occ=2.000000D+00 E=-8.759453D+00 Symmetry=b3u + MO Center= -9.0D-17, -2.2D-31, -1.9D-31, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996039 5 Ar px + + Vector 5 Occ=2.000000D+00 E=-8.759452D+00 Symmetry=b2u + MO Center= 2.5D-31, 9.9D-17, -2.3D-31, r^2= 5.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996039 5 Ar py + + Vector 6 Occ=2.000000D+00 E=-1.024549D+00 Symmetry=ag + MO Center= -4.6D-11, 5.1D-11, 5.1D-11, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634842 5 Ar s 4 0.449721 5 Ar s + 2 0.394384 5 Ar s + + Vector 7 Occ=2.000000D+00 E=-4.626631D-01 Symmetry=b1u + MO Center= 6.0D-23, -6.8D-23, -4.7D-11, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.815962 5 Ar pz 13 0.332872 5 Ar pz + 7 -0.318495 5 Ar pz + + Vector 8 Occ=2.000000D+00 E=-4.626576D-01 Symmetry=b3u + MO Center= 4.3D-11, -5.5D-23, -5.5D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815969 5 Ar px 11 0.332863 5 Ar px + 5 -0.318497 5 Ar px + + Vector 9 Occ=2.000000D+00 E=-4.626520D-01 Symmetry=b2u + MO Center= 6.0D-23, -4.7D-11, -6.8D-23, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815977 5 Ar py 12 0.332855 5 Ar py + 6 -0.318499 5 Ar py + + Vector 10 Occ=0.000000D+00 E= 4.595254D-01 Symmetry=b1u + MO Center= -7.5D-24, 8.5D-24, -3.8D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211760 5 Ar pz 10 -1.062272 5 Ar pz + 7 0.297287 5 Ar pz + + Vector 11 Occ=0.000000D+00 E= 4.595409D-01 Symmetry=b3u + MO Center= 3.5D-12, 6.8D-24, 6.8D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211762 5 Ar px 8 -1.062267 5 Ar px + 5 0.297285 5 Ar px + + Vector 12 Occ=0.000000D+00 E= 4.595565D-01 Symmetry=b2u + MO Center= -7.5D-24, -3.8D-12, 8.5D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211764 5 Ar py 9 -1.062261 5 Ar py + 6 0.297283 5 Ar py + + Vector 13 Occ=0.000000D+00 E= 5.650238D-01 Symmetry=ag + MO Center= 1.8D-26, 1.7D-27, 1.8D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.962986 5 Ar s 3 -1.307319 5 Ar s + 14 -0.269284 5 Ar dxx 17 -0.269287 5 Ar dyy + 19 -0.269281 5 Ar dzz + + Vector 14 Occ=0.000000D+00 E= 9.493534D-01 Symmetry=ag + MO Center= 3.0D-27, -9.3D-28, -5.5D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 Ar dzz 14 -0.707106 5 Ar dxx + 17 -0.258816 5 Ar dyy + + Vector 15 Occ=0.000000D+00 E= 9.493538D-01 Symmetry=b2g + MO Center= -2.8D-39, -2.4D-41, 2.1D-38, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 Ar dxz + + Vector 16 Occ=0.000000D+00 E= 9.493563D-01 Symmetry=b3g + MO Center= 1.8D-42, -1.6D-38, 9.4D-39, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 Ar dyz + + Vector 17 Occ=0.000000D+00 E= 9.493589D-01 Symmetry=b1g + MO Center= 9.9D-39, 2.6D-39, 2.6D-41, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 Ar dxy + + Vector 18 Occ=0.000000D+00 E= 9.493593D-01 Symmetry=ag + MO Center= -2.4D-27, -4.6D-27, 2.1D-28, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 Ar dyy 14 -0.707107 5 Ar dxx + 19 -0.258822 5 Ar dzz + + Vector 19 Occ=0.000000D+00 E= 4.303186D+00 Symmetry=ag + MO Center= 3.3D-27, -2.8D-26, -7.8D-27, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.837956 5 Ar s 14 -2.023200 5 Ar dxx + 17 -2.023200 5 Ar dyy 19 -2.023199 5 Ar dzz + 4 0.904257 5 Ar s 2 0.677826 5 Ar s + 1 -0.197149 5 Ar s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.690106 -4.345053 -4.345053 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -8.690067 -4.345033 -4.345033 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -8.690146 -4.345073 -4.345073 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214039 doubles + Available MA space size is 26213844 doubles + Length of a trial vector is 90 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1138061 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.463 0.460 25.094 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 0.4 + 2 2 0 0.66E-02 0.14E-03 0.4 + 3 3 0 0.29E-01 0.17E-02 0.4 + 4 4 1 0.33E-04 0.10E-03 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.449902620004 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.794382739 a.u. 21.6163 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00695 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 b1u --- Virt. 12 b2u 0.70311 + Occ. 9 b2u --- Virt. 10 b1u -0.71108 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.449902620004 + Excitation energy = 0.794382739035 + Excited state energy = -526.655519880969 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 9 10 b3g -0.463 0.460 25.094 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.4 + 2 2 0 0.53E-01 0.74E-02 0.4 + 3 3 0 0.71E-02 0.62E-02 0.4 + 4 4 1 0.88E-05 0.54E-05 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -527.449902620004 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.768308085 a.u. 20.9067 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 7 b1u --- Virt. 12 b2u -0.70614 + Occ. 9 b2u --- Virt. 10 b1u -0.70732 + + Target root = 1 + Target symmetry = none + Ground state energy = -527.449902620004 + Excitation energy = 0.768308084546 + Excited state energy = -526.681594535458 + + + Task times cpu: 4.3s wall: 4.3s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2.37e+04 2.37e+04 4.38e+06 2.81e+05 9.58e+05 1844 0 3.75e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 5.45e+08 6.52e+07 1.65e+08 5.33e+06 0.00e+00 3.00e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 6086264 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 48 + current total bytes 0 0 + maximum total bytes 3034416 22510504 + maximum total K-bytes 3035 22511 + maximum total M-bytes 4 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 277.9s wall: 278.6s diff --git a/QA/tests/nwxc_mx_tddft_1he/nwxc_mx_tddft_1he.nw b/QA/tests/nwxc_mx_tddft_1he/nwxc_mx_tddft_1he.nw new file mode 100644 index 0000000000..c6f67f6298 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1he/nwxc_mx_tddft_1he.nw @@ -0,0 +1,918 @@ +# $Id: nwxc_nwdft_1he.nw 25106 2014-01-11 01:54:38Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + He 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +# Uncontracted the 2 outer S-functions from the core shell. +basis + He S + 221.3880300 0.0027491 + 33.2619660 0.0208658 + 7.5616549 0.0970588 + He S + 2.0855990 0.2807289 + He S + 0.6143392 0.4742218 + He S + 0.1829212 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch 1.00 +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch 1.00 +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch 1.00 +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_1he/nwxc_mx_tddft_1he.out b/QA/tests/nwxc_mx_tddft_1he/nwxc_mx_tddft_1he.out new file mode 100644 index 0000000000..90b993799b --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1he/nwxc_mx_tddft_1he.out @@ -0,0 +1,18324 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_1he.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_1he.nw 25106 2014-01-11 01:54:38Z d3y133 $ +echo +start nwxc_dat + +geometry + He 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +# Uncontracted the 2 outer S-functions from the core shell. +basis + He S + 221.3880300 0.0027491 + 33.2619660 0.0208658 + 7.5616549 0.0970588 + He S + 2.0855990 0.2807289 + He S + 0.6143392 0.4742218 + He S + 0.1829212 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xbnl07 hfexch 1.00 + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamb88 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamlsd hfexch 1.00 + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hcth +end +task tddft energy + +dft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + vectors input atomic + xc s12g +end +task tddft energy + +dft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Thu Mar 20 16:37:52 2014 + + compiled = Thu_Mar_20_16:34:14_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_1he.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 He 2.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + He 4.002600 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + He 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + He (Helium) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.21388030E+02 0.002749 + 1 S 3.32619660E+01 0.020866 + 1 S 7.56165490E+00 0.097059 + + 2 S 2.08559900E+00 0.280729 + + 3 S 6.14339200E-01 0.474222 + + 4 S 1.82921200E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 0.0 + Time prior to 1st pass: 0.0 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864892 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.7194896920 -2.72D+00 3.88D-02 2.26D-02 0.0 + d= 0,ls=0.0,diis 2 -2.7224728686 -2.98D-03 8.35D-03 5.07D-03 0.1 + d= 0,ls=0.0,diis 3 -2.7230106074 -5.38D-04 3.02D-04 5.93D-06 0.1 + d= 0,ls=0.0,diis 4 -2.7230112362 -6.29D-07 4.35D-06 2.01D-09 0.1 + + + Total DFT energy = -2.723011236246 + One electron energy = -3.845231846099 + Coulomb energy = 1.975508976078 + Exchange-Corr. energy = -0.853288366226 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999927473 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.159580D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.464964 1 He s 4 0.319343 1 He s + 2 0.278742 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.089146D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.494587 1 He s 3 -1.136627 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.945903D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.209884 1 He s 2 -1.608878 1 He s + 4 -0.910120 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.688976D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950086 1 He s 1 -1.565401 1 He s + 3 -1.178073 1 He s 4 0.384529 1 He s + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.516 0.409 25.167 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.0 + 2 2 0 0.26E-02 0.12E-01 0.0 + 3 3 1 0.80E-15 0.42E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.723011236246 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.069288048 a.u. 29.0968 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.81221 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.81221 YZ 0.00000 ZZ 0.81221 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99779 + Occ. 1 a --- Virt. 3 a 0.06636 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.723011236246 + Excitation energy = 1.069288048467 + Excited state energy = -1.653723187779 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.516 0.409 25.167 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.63E-01 0.10+100 0.0 + 2 2 0 0.10E-02 0.15E-02 0.0 + 3 3 1 0.13E-15 0.62E-07 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.723011236246 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.844309151 a.u. 22.9748 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99968 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.723011236246 + Excitation energy = 0.844309151109 + Excited state energy = -1.878702085137 + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864892 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8608658680 -2.86D+00 2.54D-02 4.70D-02 0.2 + d= 0,ls=0.0,diis 2 -2.8627015365 -1.84D-03 3.00D-03 3.30D-04 0.2 + d= 0,ls=0.0,diis 3 -2.8627276906 -2.62D-05 9.55D-04 7.85D-05 0.2 + d= 0,ls=0.0,diis 4 -2.8627356804 -7.99D-06 3.24D-06 7.89D-10 0.2 + d= 0,ls=0.0,diis 5 -2.8627356805 -8.86D-11 4.50D-09 1.09D-15 0.2 + + + Total DFT energy = -2.862735680514 + One electron energy = -3.871772526308 + Coulomb energy = 2.025398039726 + Exchange-Corr. energy = -1.016361193932 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999935811 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.533134D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.468273 1 He s 4 0.300458 1 He s + 2 0.289080 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.866221D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.494867 1 He s 3 -1.116725 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.901371D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216107 1 He s 2 -1.597949 1 He s + 4 -0.915263 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.671719D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957483 1 He s 1 -1.564629 1 He s + 3 -1.184091 1 He s 4 0.386446 1 He s + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.553 0.387 25.577 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E+00 0.10+100 0.0 + 2 2 0 0.25E-02 0.12E-01 0.0 + 3 3 1 0.46E-15 0.40E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.862735680514 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.088185737 a.u. 29.6111 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.78278 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.78278 YZ 0.00000 ZZ 0.78278 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99769 + Occ. 1 a --- Virt. 3 a 0.06781 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.862735680514 + Excitation energy = 1.088185736972 + Excited state energy = -1.774549943542 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.553 0.387 25.577 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.62E-01 0.10+100 0.0 + 2 2 0 0.12E-02 0.16E-02 0.0 + 3 3 1 0.13E-15 0.95E-07 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.862735680514 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.869197663 a.u. 23.6521 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99968 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.862735680514 + Excitation energy = 0.869197663002 + Excited state energy = -1.993538017511 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864892 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8541132378 -2.85D+00 1.85D-02 2.12D-02 0.5 + d= 0,ls=0.0,diis 2 -2.8551872498 -1.07D-03 1.25D-03 1.26D-04 0.6 + d= 0,ls=0.0,diis 3 -2.8557987364 -6.11D-04 1.58D-03 1.58D-04 0.7 + d= 0,ls=0.0,diis 4 -2.8558200420 -2.13D-05 4.64D-03 4.44D-05 0.9 + d= 0,ls=0.0,diis 5 -2.8558110594 8.98D-06 2.68D-03 9.68D-05 1.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.8558277796 -1.67D-05 9.21D-05 9.72D-08 1.1 + d= 0,ls=0.0,diis 7 -2.8558277958 -1.62D-08 4.63D-06 2.38D-10 1.3 + + + Total DFT energy = -2.855827795801 + One electron energy = -3.874250165508 + Coulomb energy = 2.028937561806 + Exchange-Corr. energy = -1.010515192099 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999937822 + + Total iterative time = 0.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.172280D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472026 1 He s 4 0.295730 1 He s + 2 0.290602 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.101750D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.505354 1 He s 3 -1.138627 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.992564D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.207523 1 He s 2 -1.605774 1 He s + 4 -0.900648 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.694335D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.951437 1 He s 1 -1.565145 1 He s + 3 -1.177760 1 He s 4 0.383714 1 He s + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.617 0.410 27.957 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.2 + 2 2 0 0.23E-02 0.67E-02 0.2 + 3 3 1 0.26E-15 0.34E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.855827795801 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.098367815 a.u. 29.8881 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77618 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77618 YZ 0.00000 ZZ 0.77618 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99874 + Occ. 1 a --- Virt. 3 a 0.05005 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.855827795801 + Excitation energy = 1.098367814888 + Excited state energy = -1.757459980912 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.617 0.410 27.957 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E+00 0.10+100 0.2 + 2 2 0 0.38E-02 0.46E-02 0.2 + 3 3 1 0.57E-15 0.91E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.855827795801 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.878772002 a.u. 23.9126 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99904 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.855827795801 + Excitation energy = 0.878772002160 + Excited state energy = -1.977055793641 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864892 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8590815159 -2.86D+00 1.84D-02 2.34D-02 2.5 + d= 0,ls=0.0,diis 2 -2.8601896207 -1.11D-03 9.80D-04 1.01D-04 2.6 + d= 0,ls=0.0,diis 3 -2.8607927159 -6.03D-04 1.36D-03 1.45D-04 2.7 + d= 0,ls=0.0,diis 4 -2.8608106882 -1.80D-05 5.14D-03 4.90D-05 2.9 + d= 0,ls=0.0,diis 5 -2.8607971724 1.35D-05 3.06D-03 1.28D-04 3.0 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.8608192226 -2.21D-05 1.22D-04 1.71D-07 3.1 + d= 0,ls=0.0,diis 7 -2.8608192514 -2.88D-08 5.61D-06 3.53D-10 3.3 + + + Total DFT energy = -2.860819251441 + One electron energy = -3.874952953615 + Coulomb energy = 2.030406281923 + Exchange-Corr. energy = -1.016272579748 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999937956 + + Total iterative time = 0.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.242308D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.471831 1 He s 4 0.295413 1 He s + 2 0.290943 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.106265D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.505688 1 He s 3 -1.138994 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.997243D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.207409 1 He s 2 -1.605593 1 He s + 4 -0.900214 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.694842D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.951554 1 He s 1 -1.565118 1 He s + 3 -1.177695 1 He s 4 0.383665 1 He s + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.624 0.411 28.160 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.2 + 2 2 0 0.23E-02 0.65E-02 0.2 + 3 3 1 0.12E-15 0.33E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.860819251441 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.099118515 a.u. 29.9085 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77566 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77566 YZ 0.00000 ZZ 0.77566 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99876 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.860819251441 + Excitation energy = 1.099118514838 + Excited state energy = -1.761700736602 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.624 0.411 28.160 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E+00 0.10+100 0.2 + 2 2 0 0.39E-02 0.47E-02 0.2 + 3 3 1 0.62E-15 0.96E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.860819251441 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.879502693 a.u. 23.9325 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99902 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.860819251441 + Excitation energy = 0.879502693318 + Excited state energy = -1.981316558123 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864892 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8577667668 -2.86D+00 2.80D-02 4.82D-02 4.4 + d= 0,ls=0.0,diis 2 -2.8597789825 -2.01D-03 4.22D-03 4.58D-04 4.4 + d= 0,ls=0.0,diis 3 -2.8598203652 -4.14D-05 1.26D-03 1.23D-04 4.4 + d= 0,ls=0.0,diis 4 -2.8598334251 -1.31D-05 1.29D-05 9.51D-09 4.4 + d= 0,ls=0.0,diis 5 -2.8598334262 -1.18D-09 1.22D-08 3.84D-15 4.5 + + + Total DFT energy = -2.859833426226 + One electron energy = -3.870625952798 + Coulomb energy = 2.023469898627 + Exchange-Corr. energy = -1.012677372056 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999934759 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.540431D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.465687 1 He s 4 0.302905 1 He s + 2 0.289770 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.789839D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.496009 1 He s 3 -1.121124 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.898587D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214527 1 He s 2 -1.597963 1 He s + 4 -0.912677 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.671492D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957465 1 He s 1 -1.564619 1 He s + 3 -1.183909 1 He s 4 0.386235 1 He s + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.554 0.379 25.389 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.0 + 2 2 0 0.14E-02 0.11E-01 0.0 + 3 3 1 0.83E-15 0.13E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.859833426226 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.093837160 a.u. 29.7648 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.78640 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.78640 YZ 0.00000 ZZ 0.78640 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99789 + Occ. 1 a --- Virt. 3 a 0.06476 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.859833426226 + Excitation energy = 1.093837159793 + Excited state energy = -1.765996266433 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.554 0.379 25.389 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.69E-01 0.10+100 0.0 + 2 2 0 0.17E-02 0.20E-02 0.0 + 3 3 1 0.36E-15 0.19E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.859833426226 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.873031067 a.u. 23.7564 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99959 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.859833426226 + Excitation energy = 0.873031067342 + Excited state energy = -1.986802358884 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864892 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8522333032 -2.85D+00 3.14D-02 4.87D-02 4.7 + d= 0,ls=0.0,diis 2 -2.8544835155 -2.25D-03 5.75D-03 7.02D-04 4.7 + d= 0,ls=0.0,diis 3 -2.8545519061 -6.84D-05 1.69D-03 1.99D-04 4.7 + d= 0,ls=0.0,diis 4 -2.8545739391 -2.20D-05 1.94D-05 1.39D-08 4.7 + d= 0,ls=0.0,diis 5 -2.8545739412 -2.02D-09 1.07D-08 3.36D-15 4.7 + + + Total DFT energy = -2.854573941167 + One electron energy = -3.868657493387 + Coulomb energy = 2.020056515044 + Exchange-Corr. energy = -1.005972962825 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999933191 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.543039D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.462114 1 He s 4 0.306517 1 He s + 2 0.290579 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.701534D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.497140 1 He s 3 -1.126399 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.896827D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212730 1 He s 2 -1.598080 1 He s + 4 -0.909714 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.671561D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957347 1 He s 1 -1.564621 1 He s + 3 -1.183663 1 He s 4 0.385992 1 He s + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.554 0.370 25.156 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.0 + 2 2 0 0.51E-03 0.10E-01 0.0 + 3 3 1 0.55E-15 0.17E-07 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.854573941167 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.097376140 a.u. 29.8611 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.79167 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.79167 YZ 0.00000 ZZ 0.79167 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99806 + Occ. 1 a --- Virt. 3 a 0.06216 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.854573941167 + Excitation energy = 1.097376139943 + Excited state energy = -1.757197801224 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.554 0.370 25.156 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.75E-01 0.10+100 0.0 + 2 2 0 0.22E-02 0.23E-02 0.0 + 3 3 1 0.15E-15 0.30E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.854573941167 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.874550094 a.u. 23.7977 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99952 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.854573941167 + Excitation energy = 0.874550094082 + Excited state energy = -1.980023847085 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996193 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.7963392594 -2.80D+00 2.76D-02 2.29D-02 4.9 + d= 0,ls=0.0,diis 2 -2.7998037137 -3.46D-03 3.23D-03 1.01D-03 5.0 + d= 0,ls=0.0,diis 3 -2.7998578760 -5.42D-05 7.43D-04 7.90D-06 5.0 + d= 0,ls=0.0,diis 4 -2.7998591725 -1.30D-06 5.43D-05 7.76D-08 5.0 + d= 0,ls=0.0,diis 5 -2.7998591790 -6.57D-09 1.77D-07 5.99D-13 5.0 + + + Total DFT energy = -2.799859179035 + One electron energy = -3.845757643981 + Coulomb energy = 1.976372166608 + Exchange-Corr. energy = -0.930473701663 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999927859 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-7.705504D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.465739 1 He s 4 0.318502 1 He s + 2 0.278668 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.267246D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.508916 1 He s 3 -1.171241 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.150934D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.193742 1 He s 2 -1.612850 1 He s + 4 -0.887449 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.713552D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.947642 1 He s 1 -1.565474 1 He s + 3 -1.174023 1 He s 4 0.382247 1 He s + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26214166 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.771 0.527 35.301 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E+00 0.10+100 0.1 + 2 2 0 0.78E-02 0.63E-02 0.1 + 3 3 1 0.39E-15 0.40E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.799859179035 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.087397702 a.u. 29.5896 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.81117 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.81117 YZ 0.00000 ZZ 0.81117 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99882 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.799859179035 + Excitation energy = 1.087397701736 + Excited state energy = -1.712461477299 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.771 0.527 35.301 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E+00 0.10+100 0.1 + 2 2 0 0.33E-02 0.45E-02 0.1 + 3 3 1 0.55E-15 0.68E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.799859179035 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.861692676 a.u. 23.4479 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99907 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.799859179035 + Excitation energy = 0.861692676101 + Excited state energy = -1.938166502934 + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996193 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8426867403 -2.84D+00 2.05D-02 2.74D-02 5.4 + d= 0,ls=0.0,diis 2 -2.8441529379 -1.47D-03 1.73D-03 2.75D-04 5.5 + d= 0,ls=0.0,diis 3 -2.8441669198 -1.40D-05 2.08D-04 4.37D-06 5.5 + d= 0,ls=0.0,diis 4 -2.8441672974 -3.78D-07 2.10D-05 4.77D-08 5.5 + d= 0,ls=0.0,diis 5 -2.8441673003 -2.92D-09 4.42D-08 7.28D-14 5.5 + + + Total DFT energy = -2.844167300288 + One electron energy = -3.869205544296 + Coulomb energy = 2.019383730694 + Exchange-Corr. energy = -0.994345486685 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999936273 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.974761D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472168 1 He s 4 0.299381 1 He s + 2 0.286853 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.690439D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.505256 1 He s 3 -1.142653 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.060913D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.205690 1 He s 2 -1.606423 1 He s + 4 -0.899662 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700961D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.951483 1 He s 1 -1.565082 1 He s + 3 -1.177238 1 He s 4 0.383580 1 He s + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26214166 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.697 0.469 31.743 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.0 + 2 2 0 0.48E-02 0.69E-02 0.0 + 3 3 1 0.19E-14 0.15E-05 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.844167300288 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.089439689 a.u. 29.6452 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.78209 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.78209 YZ 0.00000 ZZ 0.78209 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99869 + Occ. 1 a --- Virt. 3 a 0.05105 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.844167300288 + Excitation energy = 1.089439689353 + Excited state energy = -1.754727610934 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.697 0.469 31.743 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E+00 0.10+100 0.0 + 2 2 0 0.28E-02 0.42E-02 0.0 + 3 3 1 0.61E-15 0.47E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.844167300288 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.868884369 a.u. 23.6436 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99913 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.844167300288 + Excitation energy = 0.868884369437 + Excited state energy = -1.975282930851 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996193 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8108221758 -2.81D+00 1.52D-02 6.71D-03 5.8 + d= 0,ls=0.0,diis 2 -2.8119081649 -1.09D-03 2.09D-03 1.92D-04 5.8 + d= 0,ls=0.0,diis 3 -2.8119218152 -1.37D-05 3.27D-04 1.65D-06 5.8 + d= 0,ls=0.0,diis 4 -2.8119220536 -2.38D-07 1.90D-05 7.04D-09 5.9 + d= 0,ls=0.0,diis 5 -2.8119220543 -7.19D-10 2.53D-08 1.50D-14 5.9 + + + Total DFT energy = -2.811922054309 + One electron energy = -3.864266801725 + Coulomb energy = 2.008642717635 + Exchange-Corr. energy = -0.956297970219 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999938184 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-7.993714D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.482641 1 He s 4 0.294871 1 He s + 2 0.281674 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.207168D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.516048 1 He s 3 -1.168900 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.207588D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.195220 1 He s 2 -1.620351 1 He s + 4 -0.884583 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.738364D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.941149 1 He s 1 -1.565919 1 He s + 3 -1.166745 1 He s 4 0.379621 1 He s + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26214166 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.799 0.521 35.921 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E+00 0.10+100 0.0 + 2 2 0 0.54E-02 0.30E-02 0.0 + 3 3 1 0.28E-15 0.19E-05 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.811922054309 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.093626172 a.u. 29.7591 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77697 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77697 YZ 0.00000 ZZ 0.77697 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99945 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.811922054309 + Excitation energy = 1.093626172208 + Excited state energy = -1.718295882101 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.799 0.521 35.921 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E+00 0.10+100 0.0 + 2 2 0 0.54E-02 0.83E-02 0.0 + 3 3 1 0.26E-15 0.18E-05 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.811922054309 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.873438381 a.u. 23.7675 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99830 + Occ. 1 a --- Virt. 3 a -0.05832 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.811922054309 + Excitation energy = 0.873438380853 + Excited state energy = -1.938483673456 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8642367439 -2.86D+00 1.98D-02 3.94D-02 6.1 + d= 0,ls=0.0,diis 2 -2.8655786261 -1.34D-03 1.53D-03 1.82D-04 6.1 + d= 0,ls=0.0,diis 3 -2.8655911210 -1.25D-05 5.65D-04 3.02D-05 6.1 + d= 0,ls=0.0,diis 4 -2.8655940224 -2.90D-06 1.09D-05 1.84D-08 6.1 + d= 0,ls=0.0,diis 5 -2.8655940240 -1.60D-09 2.11D-08 1.13D-14 6.1 + + + Total DFT energy = -2.865594024005 + One electron energy = -3.874413552210 + Coulomb energy = 2.029633934645 + Exchange-Corr. energy = -1.020814406440 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999938591 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.520131D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475456 1 He s 4 0.293894 1 He s + 2 0.287208 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.028968D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.493569 1 He s 3 -1.109391 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.906587D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.218337 1 He s 2 -1.598819 1 He s + 4 -0.919420 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.673109D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956907 1 He s 1 -1.564716 1 He s + 3 -1.183947 1 He s 4 0.386642 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.552 0.403 25.984 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E+00 0.10+100 0.0 + 2 2 0 0.43E-02 0.13E-01 0.0 + 3 3 1 0.11E-14 0.12E-05 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.865594024005 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.080572290 a.u. 29.4039 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77327 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77327 YZ 0.00000 ZZ 0.77327 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99744 + Occ. 1 a --- Virt. 3 a 0.07138 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.865594024005 + Excitation energy = 1.080572289854 + Excited state energy = -1.785021734151 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.552 0.403 25.984 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.54E-01 0.10+100 0.0 + 2 2 0 0.53E-03 0.11E-02 0.0 + 3 3 1 0.11E-15 0.17E-07 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.865594024005 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.865256894 a.u. 23.5448 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99976 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.865594024005 + Excitation energy = 0.865256893731 + Excited state energy = -2.000337130274 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8489860167 -2.85D+00 3.14D-02 4.81D-02 6.3 + d= 0,ls=0.0,diis 2 -2.8512981565 -2.31D-03 5.02D-03 7.16D-04 6.3 + d= 0,ls=0.0,diis 3 -2.8513593473 -6.12D-05 1.58D-03 1.93D-04 6.3 + d= 0,ls=0.0,diis 4 -2.8513798573 -2.05D-05 1.20D-05 7.26D-09 6.3 + d= 0,ls=0.0,diis 5 -2.8513798582 -9.34D-10 1.40D-08 2.55D-15 6.3 + + + Total DFT energy = -2.851379858222 + One electron energy = -3.867736044055 + Coulomb energy = 2.018393358925 + Exchange-Corr. energy = -1.002037173092 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999932629 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.521610D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.461080 1 He s 4 0.307802 1 He s + 2 0.290610 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.745772D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.495373 1 He s 3 -1.123073 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.901837D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214569 1 He s 2 -1.598010 1 He s + 4 -0.912097 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.672231D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957285 1 He s 1 -1.564641 1 He s + 3 -1.183787 1 He s 4 0.386196 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.552 0.375 25.218 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.0 + 2 2 0 0.14E-02 0.12E-01 0.0 + 3 3 1 0.15E-15 0.12E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.851379858222 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.090295021 a.u. 29.6684 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.79337 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.79337 YZ 0.00000 ZZ 0.79337 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99779 + Occ. 1 a --- Virt. 3 a 0.06641 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.851379858222 + Excitation energy = 1.090295020918 + Excited state energy = -1.761084837304 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.552 0.375 25.218 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.65E-01 0.10+100 0.0 + 2 2 0 0.16E-02 0.17E-02 0.0 + 3 3 1 0.69E-15 0.16E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.851379858222 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.868154154 a.u. 23.6237 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99965 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.851379858222 + Excitation energy = 0.868154154026 + Excited state energy = -1.983225704196 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 6.5 + Time prior to 1st pass: 6.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8640850302 -2.86D+00 2.99D-02 4.85D-02 6.5 + d= 0,ls=0.0,diis 2 -2.8662793673 -2.19D-03 4.21D-03 4.33D-04 6.5 + d= 0,ls=0.0,diis 3 -2.8663175245 -3.82D-05 1.30D-03 1.23D-04 6.5 + d= 0,ls=0.0,diis 4 -2.8663308291 -1.33D-05 1.22D-05 7.23D-09 6.5 + d= 0,ls=0.0,diis 5 -2.8663308301 -9.55D-10 5.32D-09 5.01D-16 6.5 + + + Total DFT energy = -2.866330830097 + One electron energy = -3.871179932539 + Coulomb energy = 2.024974315132 + Exchange-Corr. energy = -1.020125212690 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999933913 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.530840D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.461908 1 He s 4 0.304857 1 He s + 2 0.292268 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.737487D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.496773 1 He s 3 -1.123469 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.900802D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214062 1 He s 2 -1.597479 1 He s + 4 -0.910799 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.671659D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957545 1 He s 1 -1.564620 1 He s + 3 -1.184036 1 He s 4 0.386169 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.553 0.374 25.220 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.0 + 2 2 0 0.13E-02 0.11E-01 0.0 + 3 3 1 0.82E-15 0.11E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.866330830097 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.094557231 a.u. 29.7844 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.78880 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.78880 YZ 0.00000 ZZ 0.78880 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99790 + Occ. 1 a --- Virt. 3 a 0.06459 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.866330830097 + Excitation energy = 1.094557231311 + Excited state energy = -1.771773598786 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.553 0.374 25.220 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.70E-01 0.10+100 0.0 + 2 2 0 0.19E-02 0.20E-02 0.0 + 3 3 1 0.42E-15 0.21E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.866330830097 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.873251252 a.u. 23.7624 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99958 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.866330830097 + Excitation energy = 0.873251251999 + Excited state energy = -1.993079578098 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8666329894 -2.87D+00 3.22D-02 5.03D-02 6.7 + d= 0,ls=0.0,diis 2 -2.8690508524 -2.42D-03 4.73D-03 4.79D-04 6.7 + d= 0,ls=0.0,diis 3 -2.8690947362 -4.39D-05 1.47D-03 1.44D-04 6.7 + d= 0,ls=0.0,diis 4 -2.8691108631 -1.61D-05 1.32D-05 6.03D-09 6.7 + d= 0,ls=0.0,diis 5 -2.8691108640 -9.02D-10 2.70D-08 1.00D-14 6.7 + + + Total DFT energy = -2.869110863967 + One electron energy = -3.870912311927 + Coulomb energy = 2.024914266710 + Exchange-Corr. energy = -1.023112818749 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999932908 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.542143D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.458498 1 He s 4 0.307161 1 He s + 2 0.293999 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.658273D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.497730 1 He s 3 -1.126881 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.900038D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212959 1 He s 2 -1.597030 1 He s + 4 -0.908483 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.671303D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.957727 1 He s 1 -1.564604 1 He s + 3 -1.184181 1 He s 4 0.386089 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.554 0.366 25.036 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.0 + 2 2 0 0.96E-03 0.11E-01 0.0 + 3 3 1 0.84E-16 0.59E-07 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.869110863967 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.096666894 a.u. 29.8418 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.79191 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.79191 YZ 0.00000 ZZ 0.79191 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99799 + Occ. 1 a --- Virt. 3 a 0.06326 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.869110863967 + Excitation energy = 1.096666893901 + Excited state energy = -1.772443970066 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.554 0.366 25.036 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.73E-01 0.10+100 0.0 + 2 2 0 0.20E-02 0.22E-02 0.0 + 3 3 1 0.64E-15 0.26E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.869110863967 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.874270757 a.u. 23.7901 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99953 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.869110863967 + Excitation energy = 0.874270757076 + Excited state energy = -1.994840106890 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996193 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8557265706 -2.86D+00 2.57D-02 4.36D-02 6.9 + d= 0,ls=0.0,diis 2 -2.8580601415 -2.33D-03 2.93D-03 4.30D-04 6.9 + d= 0,ls=0.0,diis 3 -2.8580867552 -2.66D-05 2.20D-04 3.25D-06 7.0 + d= 0,ls=0.0,diis 4 -2.8580870408 -2.86D-07 3.26D-05 1.27D-07 7.0 + d= 0,ls=0.0,diis 5 -2.8580870484 -7.58D-09 1.02D-07 3.35D-13 7.0 + + + Total DFT energy = -2.858087048374 + One electron energy = -3.867108587956 + Coulomb energy = 2.017051467653 + Exchange-Corr. energy = -1.008029928072 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999932408 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-7.101730D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.460850 1 He s 4 0.308304 1 He s + 2 0.290658 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.955179D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.501755 1 He s 3 -1.139183 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.054020D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.207286 1 He s 2 -1.599971 1 He s + 4 -0.901811 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.689454D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956082 1 He s 1 -1.564711 1 He s + 3 -1.182084 1 He s 4 0.385184 1 He s + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26214166 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.710 0.496 32.809 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E+00 0.10+100 0.2 + 2 2 0 0.74E-02 0.94E-02 0.2 + 3 3 1 0.36E-15 0.35E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.858087048374 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.092188933 a.u. 29.7200 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.79410 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.79410 YZ 0.00000 ZZ 0.79410 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99821 + Occ. 1 a --- Virt. 3 a 0.05965 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.858087048374 + Excitation energy = 1.092188932712 + Excited state energy = -1.765898115662 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.710 0.496 32.809 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.81E-01 0.10+100 0.2 + 2 2 0 0.20E-02 0.28E-02 0.2 + 3 3 1 0.54E-15 0.26E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.858087048374 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.869905277 a.u. 23.6713 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99943 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.858087048374 + Excitation energy = 0.869905277266 + Excited state energy = -1.988181771109 + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 8.3 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 8.4 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 8.4 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 8.4 + + + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999955191 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.511832 1 He s 2 0.288027 1 He s + 4 0.251126 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528677 1 He s 3 -1.164547 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.195424 1 He s 2 -1.628174 1 He s + 4 -0.877697 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933927 1 He s 1 -1.566345 1 He s + 3 -1.158243 1 He s 4 0.376405 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.0 + 2 2 0 0.16E-02 0.19E-03 0.0 + 3 3 1 0.62E-14 0.59E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.132093109 a.u. 30.8058 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71227 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71227 YZ 0.00000 ZZ -0.71227 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 1.132093108592 + Excited state energy = -1.842007464700 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E+00 0.10+100 0.0 + 2 2 0 0.13E-01 0.17E-01 0.0 + 3 3 1 0.55E-15 0.11E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.952936190 a.u. 25.9307 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99640 + Occ. 1 a --- Virt. 3 a -0.08469 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 0.952936190218 + Excited state energy = -2.021164383075 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 8.6 + Time prior to 1st pass: 8.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -3.0113406493 -3.01D+00 6.41D-03 1.86D-03 8.7 + d= 0,ls=0.0,diis 2 -3.0116310057 -2.90D-04 1.39D-03 3.79D-05 8.7 + d= 0,ls=0.0,diis 3 -3.0116377216 -6.72D-06 2.07D-04 6.90D-07 8.7 + d= 0,ls=0.0,diis 4 -3.0116378173 -9.57D-08 5.43D-06 5.52D-10 8.7 + + + Total DFT energy = -3.011637817344 + One electron energy = -3.897373282264 + Coulomb energy = 2.073238044044 + Exchange-Corr. energy = -1.187502579123 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999955739 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.957371D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.512874 1 He s 2 0.288187 1 He s + 4 0.249590 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.834781D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528490 1 He s 3 -1.162876 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.262199D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.196013 1 He s 2 -1.628071 1 He s + 4 -0.878432 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.765307D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933982 1 He s 1 -1.566345 1 He s + 3 -1.158345 1 He s 4 0.376472 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.996 0.483 40.252 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.0 + 2 2 0 0.16E-02 0.19E-03 0.0 + 3 3 1 0.15E-14 0.58E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -3.011637817344 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.134115155 a.u. 30.8609 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.70995 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.70995 YZ 0.00000 ZZ -0.70995 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -3.011637817344 + Excitation energy = 1.134115155120 + Excited state energy = -1.877522662224 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.996 0.483 40.252 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E+00 0.10+100 0.0 + 2 2 0 0.13E-01 0.17E-01 0.0 + 3 3 1 0.21E-15 0.11E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -3.011637817344 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.955068076 a.u. 25.9887 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99638 + Occ. 1 a --- Virt. 3 a -0.08492 + + Target root = 1 + Target symmetry = none + Ground state energy = -3.011637817344 + Excitation energy = 0.955068075737 + Excited state energy = -2.056569741607 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 9.0 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 9.0 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 9.0 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 9.1 + + + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999955191 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.511832 1 He s 2 0.288027 1 He s + 4 0.251126 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528677 1 He s 3 -1.164547 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.195424 1 He s 2 -1.628174 1 He s + 4 -0.877697 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933927 1 He s 1 -1.566345 1 He s + 3 -1.158243 1 He s 4 0.376405 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.1 + 2 2 0 0.16E-02 0.19E-03 0.1 + 3 3 1 0.62E-14 0.59E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.132093109 a.u. 30.8058 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71227 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71227 YZ 0.00000 ZZ -0.71227 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 1.132093108592 + Excited state energy = -1.842007464700 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E+00 0.10+100 0.1 + 2 2 0 0.14E-01 0.18E-01 0.1 + 3 3 1 0.17E-15 0.11E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.949570313 a.u. 25.8391 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99632 + Occ. 1 a --- Virt. 3 a -0.08562 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 0.949570313495 + Excited state energy = -2.024530259797 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 9.4 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 9.5 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 9.5 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 9.5 + + + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999955191 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.511832 1 He s 2 0.288027 1 He s + 4 0.251126 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528677 1 He s 3 -1.164547 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.195424 1 He s 2 -1.628174 1 He s + 4 -0.877697 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933927 1 He s 1 -1.566345 1 He s + 3 -1.158243 1 He s 4 0.376405 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.1 + 2 2 0 0.16E-02 0.19E-03 0.1 + 3 3 1 0.62E-14 0.59E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.132093109 a.u. 30.8058 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71227 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71227 YZ 0.00000 ZZ -0.71227 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 1.132093108592 + Excited state energy = -1.842007464700 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E+00 0.10+100 0.1 + 2 2 0 0.14E-01 0.18E-01 0.1 + 3 3 1 0.42E-15 0.11E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.949407229 a.u. 25.8347 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99632 + Occ. 1 a --- Virt. 3 a -0.08565 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 0.949407228573 + Excited state energy = -2.024693344719 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 9.9 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 9.9 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 9.9 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 9.9 + + + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999955191 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.511832 1 He s 2 0.288027 1 He s + 4 0.251126 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528677 1 He s 3 -1.164547 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.195424 1 He s 2 -1.628174 1 He s + 4 -0.877697 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933927 1 He s 1 -1.566345 1 He s + 3 -1.158243 1 He s 4 0.376405 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.0 + 2 2 0 0.16E-02 0.19E-03 0.0 + 3 3 1 0.62E-14 0.59E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.132093109 a.u. 30.8058 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71227 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71227 YZ 0.00000 ZZ -0.71227 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 1.132093108592 + Excited state energy = -1.842007464700 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E+00 0.10+100 0.0 + 2 2 0 0.14E-01 0.18E-01 0.0 + 3 3 1 0.38E-16 0.11E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.948229753 a.u. 25.8027 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99632 + Occ. 1 a --- Virt. 3 a -0.08570 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 0.948229752957 + Excited state energy = -2.025870820335 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9738579959 -2.97D+00 5.73D-03 1.54D-03 10.2 + d= 0,ls=0.0,diis 2 -2.9740952138 -2.37D-04 1.22D-03 2.98D-05 10.3 + d= 0,ls=0.0,diis 3 -2.9741004963 -5.28D-06 1.85D-04 5.54D-07 10.3 + d= 0,ls=0.0,diis 4 -2.9741005733 -7.70D-08 5.05D-06 4.65D-10 10.3 + + + Total DFT energy = -2.974100573292 + One electron energy = -3.896354770943 + Coulomb energy = 2.071093124208 + Exchange-Corr. energy = -1.148838926557 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999955191 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.767621D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.511832 1 He s 2 0.288027 1 He s + 4 0.251126 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.990640D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528677 1 He s 3 -1.164547 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.280290D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.195424 1 He s 2 -1.628174 1 He s + 4 -0.877697 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.767183D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933927 1 He s 1 -1.566345 1 He s + 3 -1.158243 1 He s 4 0.376405 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.0 + 2 2 0 0.16E-02 0.19E-03 0.0 + 3 3 1 0.62E-14 0.59E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.132093109 a.u. 30.8058 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71227 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71227 YZ 0.00000 ZZ -0.71227 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 1.132093108592 + Excited state energy = -1.842007464700 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.159 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E+00 0.10+100 0.0 + 2 2 0 0.14E-01 0.18E-01 0.0 + 3 3 1 0.39E-15 0.11E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.974100573292 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.949151866 a.u. 25.8277 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99632 + Occ. 1 a --- Virt. 3 a -0.08567 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.974100573292 + Excitation energy = 0.949151866469 + Excited state energy = -2.024948706823 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 10.6 + Time prior to 1st pass: 10.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9734612509 -2.97D+00 5.66D-03 1.50D-03 10.6 + d= 0,ls=0.0,diis 2 -2.9736928146 -2.32D-04 1.21D-03 2.91D-05 10.6 + d= 0,ls=0.0,diis 3 -2.9736979745 -5.16D-06 1.83D-04 5.42D-07 10.6 + d= 0,ls=0.0,diis 4 -2.9736980499 -7.53D-08 4.97D-06 4.52D-10 10.7 + + + Total DFT energy = -2.973698049862 + One electron energy = -3.896236090166 + Coulomb energy = 2.070844332143 + Exchange-Corr. energy = -1.148306291840 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999955139 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.765319D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.511756 1 He s 2 0.287986 1 He s + 4 0.251272 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.990557D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528674 1 He s 3 -1.164664 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.280451D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.195385 1 He s 2 -1.628189 1 He s + 4 -0.877662 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.767206D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933921 1 He s 1 -1.566346 1 He s + 3 -1.158234 1 He s 4 0.376401 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.153 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.0 + 2 2 0 0.16E-02 0.19E-03 0.0 + 3 3 1 0.44E-15 0.59E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.973698049862 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.131904895 a.u. 30.8007 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71250 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71250 YZ 0.00000 ZZ -0.71250 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.973698049862 + Excitation energy = 1.131904894577 + Excited state energy = -1.841793155286 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.977 0.499 40.153 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E+00 0.10+100 0.0 + 2 2 0 0.14E-01 0.18E-01 0.0 + 3 3 1 0.33E-15 0.11E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.973698049862 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.949717235 a.u. 25.8431 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99632 + Occ. 1 a --- Virt. 3 a -0.08568 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.973698049862 + Excitation energy = 0.949717235477 + Excited state energy = -2.023980814385 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9153947277 -2.92D+00 4.44D-03 6.18D-04 11.0 + d= 0,ls=0.0,diis 2 -2.9154844341 -8.97D-05 1.23D-03 2.34D-05 11.2 + d= 0,ls=0.0,diis 3 -2.9152691043 2.15D-04 4.71D-04 6.89D-06 11.3 + d= 0,ls=0.0,diis 4 -2.9152701136 -1.01D-06 3.36D-04 9.80D-07 11.4 + d= 0,ls=0.0,diis 5 -2.9152702690 -1.55D-07 5.12D-05 3.53D-08 11.6 + d= 0,ls=0.0,diis 6 -2.9152702752 -6.18D-09 3.02D-06 1.09D-10 11.7 + + + Total DFT energy = -2.915270275199 + One electron energy = -3.892104813982 + Coulomb energy = 2.062339547853 + Exchange-Corr. energy = -1.085505009070 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999954366 + + Total iterative time = 0.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.551236D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.512917 1 He s 2 0.285278 1 He s + 4 0.253436 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.246774D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.526888 1 He s 3 -1.162976 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.302719D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.196510 1 He s 2 -1.630164 1 He s + 4 -0.880189 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.771708D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.932612 1 He s 1 -1.566468 1 He s + 3 -1.157282 1 He s 4 0.376295 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.955 0.525 40.267 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.50E-01 0.10+100 0.2 + 2 2 0 0.30E-02 0.23E-03 0.2 + 3 3 1 0.73E-14 0.12E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.915270275199 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.122397242 a.u. 30.5420 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71623 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71623 YZ 0.00000 ZZ -0.71623 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99998 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.915270275199 + Excitation energy = 1.122397242423 + Excited state energy = -1.792873032777 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.955 0.525 40.267 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E+00 0.10+100 0.2 + 2 2 0 0.13E-01 0.17E-01 0.2 + 3 3 1 0.22E-15 0.11E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.915270275199 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.953793549 a.u. 25.9541 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99644 + Occ. 1 a --- Virt. 3 a -0.08423 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.915270275199 + Excitation energy = 0.953793548802 + Excited state energy = -1.961476726397 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 12.7 + Time prior to 1st pass: 12.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9075705276 -2.91D+00 4.40D-03 6.83D-04 12.9 + d= 0,ls=0.0,diis 2 -2.9076523245 -8.18D-05 1.24D-03 2.42D-05 13.0 + d= 0,ls=0.0,diis 3 -2.9073618405 2.90D-04 1.00D-03 1.22D-05 13.1 + d= 0,ls=0.0,diis 4 -2.9073555100 6.33D-06 2.15D-03 4.85D-05 13.2 + d= 0,ls=0.0,diis 5 -2.9073639070 -8.40D-06 1.19D-04 2.17D-07 13.4 + d= 0,ls=0.0,diis 6 -2.9073639446 -3.76D-08 1.57D-05 2.91D-09 13.5 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 7 -2.9073639451 -5.13D-10 7.90D-08 7.42D-14 13.6 + + + Total DFT energy = -2.907363945115 + One electron energy = -3.891595753596 + Coulomb energy = 2.061319180949 + Exchange-Corr. energy = -1.077087372468 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999954394 + + Total iterative time = 0.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.529204D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513529 1 He s 2 0.284744 1 He s + 4 0.253355 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.288116D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.526482 1 He s 3 -1.162126 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.305272D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.196893 1 He s 2 -1.630503 1 He s + 4 -0.880916 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.772350D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.932392 1 He s 1 -1.566489 1 He s + 3 -1.157138 1 He s 4 0.376298 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.953 0.529 40.320 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.49E-01 0.10+100 0.2 + 2 2 0 0.32E-02 0.25E-03 0.2 + 3 3 1 0.72E-14 0.13E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.907363945115 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.121052645 a.u. 30.5054 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71621 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71621 YZ 0.00000 ZZ -0.71621 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99997 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.907363945115 + Excitation energy = 1.121052644835 + Excited state energy = -1.786311300280 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.953 0.529 40.320 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E+00 0.10+100 0.2 + 2 2 0 0.13E-01 0.17E-01 0.2 + 3 3 1 0.39E-15 0.10E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.907363945115 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.955401353 a.u. 25.9978 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99647 + Occ. 1 a --- Virt. 3 a -0.08385 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.907363945115 + Excitation energy = 0.955401352706 + Excited state energy = -1.951962592409 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 14.7 + Time prior to 1st pass: 14.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9048008698 -2.90D+00 9.29D-04 1.56D-04 14.7 + d= 0,ls=0.0,diis 2 -2.9048125441 -1.17D-05 7.69D-05 8.80D-07 14.7 + d= 0,ls=0.0,diis 3 -2.9048126096 -6.55D-08 7.47D-06 1.44D-09 14.7 + + + Total DFT energy = -2.904812609603 + One electron energy = -3.888243390668 + Coulomb energy = 2.054411865488 + Exchange-Corr. energy = -1.070981084423 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999950815 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.499507D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.503520 1 He s 2 0.287094 1 He s + 4 0.263074 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.019021D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.529501 1 He s 3 -1.176002 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.302682D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.191657 1 He s 2 -1.629130 1 He s + 4 -0.872943 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.770315D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933299 1 He s 1 -1.566381 1 He s + 3 -1.157446 1 He s 4 0.375950 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.950 0.502 39.507 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.0 + 2 2 0 0.69E-03 0.17E-03 0.0 + 3 3 1 0.58E-15 0.16E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.904812609603 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.125881390 a.u. 30.6368 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.73040 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.73040 YZ 0.00000 ZZ -0.73040 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.904812609603 + Excitation energy = 1.125881389874 + Excited state energy = -1.778931219729 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.950 0.502 39.507 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E+00 0.10+100 0.0 + 2 2 0 0.15E-01 0.19E-01 0.0 + 3 3 1 0.46E-15 0.13E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.904812609603 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.915906073 a.u. 24.9231 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99598 + Occ. 1 a --- Virt. 3 a -0.08955 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.904812609603 + Excitation energy = 0.915906073313 + Excited state energy = -1.988906536290 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 15.0 + Time prior to 1st pass: 15.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9732676151 -2.97D+00 5.57D-03 1.43D-03 15.0 + d= 0,ls=0.0,diis 2 -2.9734885820 -2.21D-04 1.19D-03 2.80D-05 15.0 + d= 0,ls=0.0,diis 3 -2.9734935568 -4.97D-06 1.80D-04 5.24D-07 15.0 + d= 0,ls=0.0,diis 4 -2.9734936296 -7.28D-08 4.71D-06 4.17D-10 15.0 + + + Total DFT energy = -2.973493629644 + One electron energy = -3.896001835247 + Coulomb energy = 2.070354458622 + Exchange-Corr. energy = -1.147846253018 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999955060 + + Total iterative time = 0.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.763723D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.511709 1 He s 2 0.287843 1 He s + 4 0.251494 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.989795D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528643 1 He s 3 -1.164804 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.280420D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.195328 1 He s 2 -1.628218 1 He s + 4 -0.877653 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.767214D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.933917 1 He s 1 -1.566345 1 He s + 3 -1.158221 1 He s 4 0.376398 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.976 0.499 40.146 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.0 + 2 2 0 0.16E-02 0.19E-03 0.0 + 3 3 1 0.23E-14 0.59E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.973493629644 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.131675846 a.u. 30.7945 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71286 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71286 YZ 0.00000 ZZ -0.71286 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.973493629644 + Excitation energy = 1.131675845590 + Excited state energy = -1.841817784054 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.976 0.499 40.146 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E+00 0.10+100 0.0 + 2 2 0 0.13E-01 0.17E-01 0.0 + 3 3 1 0.36E-15 0.11E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.973493629644 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.952255425 a.u. 25.9122 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99639 + Occ. 1 a --- Virt. 3 a -0.08483 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.973493629644 + Excitation energy = 0.952255424842 + Excited state energy = -2.021238204801 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 15.2 + Time prior to 1st pass: 15.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9049082053 -2.90D+00 5.50D-03 2.71D-03 15.2 + d= 0,ls=0.0,diis 2 -2.9050399930 -1.32D-04 1.39D-03 4.27D-05 15.3 + d= 0,ls=0.0,diis 3 -2.9050452325 -5.24D-06 2.00D-04 4.89D-07 15.3 + d= 0,ls=0.0,diis 4 -2.9050453146 -8.21D-08 4.79D-07 6.15D-12 15.3 + + + Total DFT energy = -2.905045314621 + One electron energy = -3.889163051518 + Coulomb energy = 2.056505562700 + Exchange-Corr. energy = -1.072387825803 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999954236 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.497090D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.515035 1 He s 2 0.283269 1 He s + 4 0.253793 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.279921D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.528224 1 He s 3 -1.167613 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.309597D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.194069 1 He s 2 -1.632141 1 He s + 4 -0.877932 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.774619D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.931271 1 He s 1 -1.566601 1 He s + 3 -1.156302 1 He s 4 0.375906 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.950 0.528 40.210 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.51E-01 0.10+100 0.0 + 2 2 0 0.23E-02 0.21E-03 0.0 + 3 3 1 0.34E-14 0.96E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.905045314621 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.117810980 a.u. 30.4172 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71720 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71720 YZ 0.00000 ZZ -0.71720 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99998 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.905045314621 + Excitation energy = 1.117810980243 + Excited state energy = -1.787234334378 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.950 0.528 40.210 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E+00 0.10+100 0.0 + 2 2 0 0.13E-01 0.17E-01 0.0 + 3 3 1 0.23E-15 0.11E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.905045314621 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.954315294 a.u. 25.9683 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99641 + Occ. 1 a --- Virt. 3 a -0.08463 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.905045314621 + Excitation energy = 0.954315294294 + Excited state energy = -1.950730020327 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 15.6 + Time prior to 1st pass: 15.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9069360768 -2.91D+00 5.61D-03 2.57D-03 15.6 + d= 0,ls=0.0,diis 2 -2.9070795254 -1.43D-04 1.37D-03 4.29D-05 15.7 + d= 0,ls=0.0,diis 3 -2.9070847759 -5.25D-06 1.59D-04 3.21D-07 15.7 + d= 0,ls=0.0,diis 4 -2.9070848271 -5.12D-08 6.49D-07 1.52D-11 15.8 + + + Total DFT energy = -2.907084827070 + One electron energy = -3.890912387378 + Coulomb energy = 2.060024076796 + Exchange-Corr. energy = -1.076196516488 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999954577 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.487576D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514473 1 He s 2 0.284693 1 He s + 4 0.252847 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.258341D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.529465 1 He s 3 -1.169481 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.310413D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.193152 1 He s 2 -1.631726 1 He s + 4 -0.876082 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.774463D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.931441 1 He s 1 -1.566586 1 He s + 3 -1.156404 1 He s 4 0.375810 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.949 0.526 40.126 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.54E-01 0.10+100 0.1 + 2 2 0 0.85E-03 0.18E-03 0.1 + 3 3 1 0.17E-14 0.24E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.907084827070 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.125719437 a.u. 30.6324 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71563 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71563 YZ 0.00000 ZZ -0.71563 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.907084827070 + Excitation energy = 1.125719436833 + Excited state energy = -1.781365390238 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.949 0.526 40.126 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E+00 0.10+100 0.1 + 2 2 0 0.14E-01 0.18E-01 0.1 + 3 3 1 0.64E-15 0.11E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.907084827070 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.932838619 a.u. 25.3838 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99634 + Occ. 1 a --- Virt. 3 a -0.08549 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.907084827070 + Excitation energy = 0.932838618651 + Excited state energy = -1.974246208419 + + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 16.4 + Time prior to 1st pass: 16.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9030627567 -2.90D+00 5.51D-03 3.32D-03 16.5 + d= 0,ls=0.0,diis 2 -2.9032114005 -1.49D-04 1.33D-03 4.55D-05 16.5 + d= 0,ls=0.0,diis 3 -2.9032165141 -5.11D-06 1.74D-04 3.85D-07 16.6 + d= 0,ls=0.0,diis 4 -2.9032165757 -6.16D-08 5.52D-07 1.20D-11 16.6 + + + Total DFT energy = -2.903216575659 + One electron energy = -3.890360427793 + Coulomb energy = 2.058930672866 + Exchange-Corr. energy = -1.071786820732 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999954446 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.469294D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.514406 1 He s 2 0.284611 1 He s + 4 0.253212 1 He s + + Vector 2 Occ=0.000000D+00 E= 5.266763D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.529683 1 He s 3 -1.170390 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.312960D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.192800 1 He s 2 -1.632137 1 He s + 4 -0.875633 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.775264D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.931110 1 He s 1 -1.566620 1 He s + 3 -1.156181 1 He s 4 0.375725 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.947 0.527 40.099 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.54E-01 0.10+100 0.1 + 2 2 0 0.75E-03 0.19E-03 0.1 + 3 3 1 0.66E-14 0.19E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.903216575659 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.125174577 a.u. 30.6176 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.71621 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.71621 YZ 0.00000 ZZ -0.71621 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a 0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.903216575659 + Excitation energy = 1.125174576959 + Excited state energy = -1.778041998701 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.947 0.527 40.099 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E+00 0.10+100 0.1 + 2 2 0 0.14E-01 0.18E-01 0.1 + 3 3 1 0.17E-15 0.12E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.903216575659 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.931684998 a.u. 25.3524 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99634 + Occ. 1 a --- Virt. 3 a -0.08546 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.903216575659 + Excitation energy = 0.931684998103 + Excited state energy = -1.971531577557 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 17.2 + Time prior to 1st pass: 17.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9084995423 -2.91D+00 1.17D-02 1.50D-02 17.3 + d= 0,ls=0.0,diis 2 -2.9090201987 -5.21D-04 4.69D-04 4.61D-05 17.3 + d= 0,ls=0.0,diis 3 -2.9090222170 -2.02D-06 1.20D-04 1.43D-06 17.4 + d= 0,ls=0.0,diis 4 -2.9090223458 -1.29D-07 4.83D-06 4.68D-09 17.4 + + + Total DFT energy = -2.909022345755 + One electron energy = -3.879864856845 + Coulomb energy = 2.038727523933 + Exchange-Corr. energy = -1.067885012844 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999943347 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.560707D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486215 1 He s 2 0.287019 1 He s + 4 0.282302 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.062992D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502429 1 He s 3 -1.122695 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.963924D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212730 1 He s 2 -1.607195 1 He s + 4 -0.909617 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.693183D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950551 1 He s 1 -1.565267 1 He s + 3 -1.177511 1 He s 4 0.384131 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.656 0.406 28.909 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.1 + 2 2 0 0.30E-02 0.73E-02 0.1 + 3 3 1 0.65E-15 0.58E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.909022345755 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.098426147 a.u. 29.8897 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75702 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75702 YZ 0.00000 ZZ 0.75702 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99860 + Occ. 1 a --- Virt. 3 a 0.05285 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.909022345755 + Excitation energy = 1.098426147249 + Excited state energy = -1.810596198507 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.656 0.406 28.909 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.87E-01 0.10+100 0.1 + 2 2 0 0.22E-02 0.31E-02 0.1 + 3 3 1 0.15E-15 0.31E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.909022345755 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.904594567 a.u. 24.6153 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99936 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.909022345755 + Excitation energy = 0.904594567027 + Excited state energy = -2.004427778728 + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 18.2 + Time prior to 1st pass: 18.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8929017621 -2.89D+00 9.70D-03 1.02D-02 18.3 + d= 0,ls=0.0,diis 2 -2.8932873349 -3.86D-04 9.76D-04 3.53D-05 18.3 + d= 0,ls=0.0,diis 3 -2.8932898292 -2.49D-06 4.31D-05 3.60D-08 18.3 + d= 0,ls=0.0,diis 4 -2.8932898329 -3.69D-09 2.29D-07 1.16D-11 18.3 + + + Total DFT energy = -2.893289832900 + One electron energy = -3.881633077491 + Coulomb energy = 2.041958593273 + Exchange-Corr. energy = -1.053615348682 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999944360 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-7.680872D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487711 1 He s 2 0.288079 1 He s + 4 0.279778 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.436469D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.514379 1 He s 3 -1.149871 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.108268D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.202548 1 He s 2 -1.615082 1 He s + 4 -0.891817 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.723403D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.944477 1 He s 1 -1.565618 1 He s + 3 -1.169732 1 He s 4 0.380778 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.768 0.444 32.973 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.99E-01 0.10+100 0.1 + 2 2 0 0.31E-02 0.27E-02 0.1 + 3 3 1 0.24E-15 0.66E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.893289832900 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.108846134 a.u. 30.1733 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75386 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75386 YZ 0.00000 ZZ 0.75386 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99951 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.893289832900 + Excitation energy = 1.108846134133 + Excited state energy = -1.784443698767 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.768 0.444 32.973 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.1 + 2 2 0 0.64E-02 0.89E-02 0.1 + 3 3 1 0.45E-15 0.26E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.893289832900 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.896083901 a.u. 24.3837 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99815 + Occ. 1 a --- Virt. 3 a -0.06071 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.893289832900 + Excitation energy = 0.896083901313 + Excited state energy = -1.997205931587 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 18.6 + Time prior to 1st pass: 18.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9135867052 -2.91D+00 1.75D-02 2.62D-02 18.7 + d= 0,ls=0.0,diis 2 -2.9146068135 -1.02D-03 6.49D-04 7.31D-05 18.7 + d= 0,ls=0.0,diis 3 -2.9146107334 -3.92D-06 2.17D-04 4.76D-06 18.7 + d= 0,ls=0.0,diis 4 -2.9146111821 -4.49D-07 2.99D-06 1.51D-09 18.8 + + + Total DFT energy = -2.914611182062 + One electron energy = -3.877197481219 + Coulomb energy = 2.034419497488 + Exchange-Corr. energy = -1.071833198331 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999940083 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.613900D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.477397 1 He s 2 0.289057 1 He s + 4 0.290302 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.849937D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502537 1 He s 3 -1.127976 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.954201D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.211492 1 He s 2 -1.605056 1 He s + 4 -0.906867 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.689547D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952071 1 He s 1 -1.565081 1 He s + 3 -1.178398 1 He s 4 0.384253 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.661 0.385 28.474 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.1 + 2 2 0 0.19E-02 0.71E-02 0.1 + 3 3 1 0.14E-15 0.22E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.914611182062 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.101628269 a.u. 29.9768 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76853 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76853 YZ 0.00000 ZZ 0.76853 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99864 + Occ. 1 a --- Virt. 3 a 0.05192 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.914611182062 + Excitation energy = 1.101628268874 + Excited state energy = -1.812982913188 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.661 0.385 28.474 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.96E-01 0.10+100 0.1 + 2 2 0 0.27E-02 0.37E-02 0.1 + 3 3 1 0.52E-15 0.44E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.914611182062 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.894496624 a.u. 24.3405 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99923 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.914611182062 + Excitation energy = 0.894496624021 + Excited state energy = -2.020114558042 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9445128047 -2.94D+00 1.09D-02 1.47D-02 19.3 + d= 0,ls=0.0,diis 2 -2.9449994355 -4.87D-04 5.64D-04 4.93D-05 19.3 + d= 0,ls=0.0,diis 3 -2.9450016893 -2.25D-06 1.18D-04 1.28D-06 19.3 + d= 0,ls=0.0,diis 4 -2.9450018059 -1.17D-07 7.21D-06 1.04D-08 19.4 + + + Total DFT energy = -2.945001805861 + One electron energy = -3.879638432978 + Coulomb energy = 2.038209121355 + Exchange-Corr. energy = -1.103572494238 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999943617 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.760740D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487474 1 He s 2 0.286226 1 He s + 4 0.281630 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.909116D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.501229 1 He s 3 -1.119573 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.945172D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214022 1 He s 2 -1.607339 1 He s + 4 -0.911748 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.691429D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950468 1 He s 1 -1.565280 1 He s + 3 -1.177534 1 He s 4 0.384269 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.676 0.391 29.034 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.1 + 2 2 0 0.34E-02 0.80E-02 0.1 + 3 3 1 0.11E-15 0.74E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.945001805861 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.093224825 a.u. 29.7482 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75608 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75608 YZ 0.00000 ZZ 0.75608 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99847 + Occ. 1 a --- Virt. 3 a 0.05525 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.945001805861 + Excitation energy = 1.093224825417 + Excited state energy = -1.851776980444 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.676 0.391 29.034 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.85E-01 0.10+100 0.1 + 2 2 0 0.21E-02 0.29E-02 0.1 + 3 3 1 0.30E-15 0.28E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.945001805861 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.924275501 a.u. 25.1508 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99939 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.945001805861 + Excitation energy = 0.924275501439 + Excited state energy = -2.020726304422 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 19.8 + Time prior to 1st pass: 19.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9081191372 -2.91D+00 1.17D-02 1.50D-02 19.9 + d= 0,ls=0.0,diis 2 -2.9086435527 -5.24D-04 4.74D-04 4.79D-05 19.9 + d= 0,ls=0.0,diis 3 -2.9086456609 -2.11D-06 1.24D-04 1.54D-06 20.0 + d= 0,ls=0.0,diis 4 -2.9086458000 -1.39D-07 4.84D-06 4.69D-09 20.0 + + + Total DFT energy = -2.908645800043 + One electron energy = -3.879750839588 + Coulomb energy = 2.038507540260 + Exchange-Corr. energy = -1.067402500715 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999943291 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.558791D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486130 1 He s 2 0.286991 1 He s + 4 0.282442 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.063012D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502421 1 He s 3 -1.122793 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.964077D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212703 1 He s 2 -1.607206 1 He s + 4 -0.909589 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.693205D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950547 1 He s 1 -1.565267 1 He s + 3 -1.177504 1 He s 4 0.384128 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.656 0.406 28.903 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.1 + 2 2 0 0.30E-02 0.73E-02 0.1 + 3 3 1 0.74E-15 0.58E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.908645800043 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.098275719 a.u. 29.8856 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75724 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75724 YZ 0.00000 ZZ 0.75724 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99859 + Occ. 1 a --- Virt. 3 a 0.05287 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.908645800043 + Excitation energy = 1.098275718515 + Excited state energy = -1.810370081527 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.656 0.406 28.903 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.87E-01 0.10+100 0.1 + 2 2 0 0.22E-02 0.31E-02 0.1 + 3 3 1 0.52E-16 0.31E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.908645800043 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.904665543 a.u. 24.6172 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99936 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.908645800043 + Excitation energy = 0.904665543309 + Excited state energy = -2.003980256733 + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 20.7 + Time prior to 1st pass: 20.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9084588117 -2.91D+00 1.23D-02 1.62D-02 20.9 + d= 0,ls=0.0,diis 2 -2.9090956730 -6.37D-04 4.15D-04 2.01D-05 21.0 + d= 0,ls=0.0,diis 3 -2.9093777438 -2.82D-04 3.84D-05 5.92D-05 21.1 + d= 0,ls=0.0,diis 4 -2.9093781298 -3.86D-07 1.22D-02 5.72D-05 21.3 + d= 0,ls=0.0,diis 5 -2.9089580221 4.20D-04 1.34D-02 2.43D-03 21.4 + d= 0,ls=0.0,diis 6 -2.9093865186 -4.28D-04 1.02D-03 1.15D-05 21.5 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 7 -2.9093958358 -9.32D-06 2.42D-05 8.89D-09 21.7 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 8 -2.9093958374 -1.60D-09 2.73D-06 8.23D-11 21.8 + + + Total DFT energy = -2.909395837365 + One electron energy = -3.880587462673 + Coulomb energy = 2.040537066070 + Exchange-Corr. energy = -1.069345440762 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999942104 + + Total iterative time = 1.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.524984D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.480721 1 He s 2 0.290366 1 He s + 4 0.285383 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.983731D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502945 1 He s 3 -1.124913 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.963499D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212682 1 He s 2 -1.606371 1 He s + 4 -0.907821 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.692778D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950776 1 He s 1 -1.565252 1 He s + 3 -1.177739 1 He s 4 0.384087 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.652 0.398 28.596 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.2 + 2 2 0 0.25E-02 0.73E-02 0.2 + 3 3 1 0.21E-15 0.40E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.909395837365 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.099560748 a.u. 29.9206 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76098 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76098 YZ 0.00000 ZZ 0.76098 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99861 + Occ. 1 a --- Virt. 3 a 0.05254 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.909395837365 + Excitation energy = 1.099560748053 + Excited state energy = -1.809835089312 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.652 0.398 28.596 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.96E-01 0.10+100 0.2 + 2 2 0 0.34E-02 0.39E-02 0.2 + 3 3 1 0.55E-15 0.74E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.909395837365 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.929663044 a.u. 25.2974 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99919 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.909395837365 + Excitation energy = 0.929663044250 + Excited state energy = -1.979732793115 + + + Task times cpu: 2.2s wall: 2.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 23.0 + Time prior to 1st pass: 23.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9056028896 -2.91D+00 1.23D-02 1.72D-02 23.1 + d= 0,ls=0.0,diis 2 -2.9062582116 -6.55D-04 5.37D-04 2.23D-05 23.2 + d= 0,ls=0.0,diis 3 -2.9064413160 -1.83D-04 9.43D-05 4.33D-05 23.4 + d= 0,ls=0.0,diis 4 -2.9064404802 8.36D-07 2.42D-02 4.77D-05 23.5 + d= 0,ls=0.0,diis 5 -2.9050567307 1.38D-03 2.52D-02 7.88D-03 23.7 + d= 0,ls=0.0,diis 6 -2.9064471491 -1.39D-03 1.01D-03 1.16D-05 23.8 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 7 -2.9064493601 -2.21D-06 2.70D-05 8.74D-09 23.9 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 8 -2.9064493567 3.36D-09 1.00D-10 7.48D-19 24.1 + + + Total DFT energy = -2.906449356697 + One electron energy = -3.880822542033 + Coulomb energy = 2.041008472563 + Exchange-Corr. energy = -1.066635287227 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999942270 + + Total iterative time = 1.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.574609D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.481146 1 He s 2 0.290174 1 He s + 4 0.284970 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.028069D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.502785 1 He s 3 -1.124242 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.970792D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.213039 1 He s 2 -1.606511 1 He s + 4 -0.908232 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.693933D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950678 1 He s 1 -1.565249 1 He s + 3 -1.177536 1 He s 4 0.384050 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.657 0.403 28.851 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.2 + 2 2 0 0.25E-02 0.73E-02 0.2 + 3 3 1 0.38E-15 0.39E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.906449356697 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.098904881 a.u. 29.9027 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76040 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76040 YZ 0.00000 ZZ 0.76040 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99861 + Occ. 1 a --- Virt. 3 a 0.05259 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.906449356697 + Excitation energy = 1.098904881349 + Excited state energy = -1.807544475349 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.657 0.403 28.851 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.97E-01 0.10+100 0.2 + 2 2 0 0.35E-02 0.39E-02 0.2 + 3 3 1 0.81E-15 0.78E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.906449356697 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.932604655 a.u. 25.3775 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99917 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.906449356697 + Excitation energy = 0.932604654936 + Excited state energy = -1.973844701761 + + + Task times cpu: 2.3s wall: 2.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 25.2 + Time prior to 1st pass: 25.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9088028868 -2.91D+00 8.48D-03 1.01D-02 25.4 + d= 0,ls=0.0,diis 2 -2.9091670623 -3.64D-04 4.96D-04 6.14D-06 25.5 + d= 0,ls=0.0,diis 3 -2.9094783653 -3.11D-04 3.33D-04 6.26D-05 25.6 + d= 0,ls=0.0,diis 4 -2.9094747737 3.59D-06 6.23D-04 8.19D-05 25.8 + d= 0,ls=0.0,diis 5 -2.9094808719 -6.10D-06 1.52D-03 4.76D-05 25.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9094890512 -8.18D-06 4.83D-04 2.67D-06 26.0 + d= 0,ls=0.0,diis 7 -2.9094896083 -5.57D-07 1.26D-05 1.86D-09 26.1 + d= 0,ls=0.0,diis 8 -2.9094896062 2.10D-09 8.86D-07 1.08D-10 26.3 + + + Total DFT energy = -2.909489606179 + One electron energy = -3.883059578567 + Coulomb energy = 2.044881461509 + Exchange-Corr. energy = -1.071311489121 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999944438 + + Total iterative time = 1.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.575715D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486417 1 He s 2 0.289660 1 He s + 4 0.279581 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.081116D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.504772 1 He s 3 -1.125464 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.972827D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.211663 1 He s 2 -1.608084 1 He s + 4 -0.906751 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.696214D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949542 1 He s 1 -1.565385 1 He s + 3 -1.176789 1 He s 4 0.383726 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.658 0.408 28.999 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E+00 0.10+100 0.2 + 2 2 0 0.32E-02 0.63E-02 0.2 + 3 3 1 0.36E-15 0.67E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.909489606179 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.102016579 a.u. 29.9874 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75267 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75267 YZ 0.00000 ZZ 0.75267 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99880 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.909489606179 + Excitation energy = 1.102016578939 + Excited state energy = -1.807473027240 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.658 0.408 28.999 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E+00 0.10+100 0.2 + 2 2 0 0.41E-02 0.49E-02 0.2 + 3 3 1 0.16E-15 0.11E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.909489606179 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.946358336 a.u. 25.7517 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99895 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.909489606179 + Excitation energy = 0.946358336406 + Excited state energy = -1.963131269774 + + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 27.4 + Time prior to 1st pass: 27.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9102422346 -2.91D+00 7.78D-03 1.36D-02 27.6 + d= 0,ls=0.0,diis 2 -2.9106463039 -4.04D-04 1.03D-03 2.56D-05 27.8 + d= 0,ls=0.0,diis 3 -2.9112962027 -6.50D-04 7.32D-04 1.09D-04 28.0 + d= 0,ls=0.0,diis 4 -2.9112856078 1.06D-05 1.79D-03 1.65D-04 28.5 + d= 0,ls=0.0,diis 5 -2.9113069813 -2.14D-05 1.72D-03 4.73D-05 28.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9113156989 -8.72D-06 3.44D-04 1.35D-06 28.9 + d= 0,ls=0.0,diis 7 -2.9113160031 -3.04D-07 4.31D-06 2.34D-10 29.0 + + + Total DFT energy = -2.911316003051 + One electron energy = -3.882375589127 + Coulomb energy = 2.043701875405 + Exchange-Corr. energy = -1.072642289328 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999943955 + + Total iterative time = 1.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.789387D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.485622 1 He s 2 0.289092 1 He s + 4 0.280798 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.288223D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.499535 1 He s 3 -1.113591 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.999552D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.218424 1 He s 2 -1.608849 1 He s + 4 -0.914962 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700796D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.948660 1 He s 1 -1.565420 1 He s + 3 -1.175686 1 He s 4 0.383850 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.679 0.429 30.144 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E+00 0.10+100 0.2 + 2 2 0 0.21E-02 0.90E-02 0.2 + 3 3 1 0.65E-15 0.27E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.911316003051 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.092415518 a.u. 29.7262 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75419 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75419 YZ 0.00000 ZZ 0.75419 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99827 + Occ. 1 a --- Virt. 3 a 0.05876 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.911316003051 + Excitation energy = 1.092415518129 + Excited state energy = -1.818900484922 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.679 0.429 30.144 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E+00 0.10+100 0.2 + 2 2 0 0.41E-02 0.44E-02 0.2 + 3 3 1 0.15E-15 0.11E-05 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.911316003051 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.949341262 a.u. 25.8329 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99908 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.911316003051 + Excitation energy = 0.949341261898 + Excited state energy = -1.961974741152 + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 30.3 + Time prior to 1st pass: 30.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9149316713 -2.91D+00 1.18D-02 1.41D-02 30.4 + d= 0,ls=0.0,diis 2 -2.9154964336 -5.65D-04 4.72D-04 8.33D-06 30.5 + d= 0,ls=0.0,diis 3 -2.9159508859 -4.54D-04 5.10D-04 1.33D-04 30.6 + d= 0,ls=0.0,diis 4 -2.9159582501 -7.36D-06 3.73D-03 9.57D-05 30.8 + d= 0,ls=0.0,diis 5 -2.9158844393 7.38D-05 3.63D-03 5.09D-04 30.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9159572055 -7.28D-05 3.91D-04 1.03D-04 31.0 + d= 0,ls=0.0,diis 7 -2.9159618057 -4.60D-06 2.80D-03 7.73D-05 31.2 + d= 0,ls=0.0,diis 8 -2.9159860388 -2.42D-05 3.18D-04 8.31D-06 31.3 + d= 0,ls=0.0,diis 9 -2.9159867589 -7.20D-07 7.63D-05 3.32D-07 31.4 + d= 0,ls=0.0,diis 10 -2.9159867949 -3.60D-08 8.99D-07 1.92D-10 31.5 + + + Total DFT energy = -2.915986794878 + One electron energy = -3.880211360986 + Coulomb energy = 2.039708163056 + Exchange-Corr. energy = -1.075483596949 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999942081 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.840157D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.480956 1 He s 2 0.290216 1 He s + 4 0.285437 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.752197D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498091 1 He s 3 -1.113300 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.881608D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216369 1 He s 2 -1.602633 1 He s + 4 -0.915122 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.676861D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953564 1 He s 1 -1.565128 1 He s + 3 -1.181739 1 He s 4 0.385683 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.584 0.375 26.102 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E+00 0.10+100 0.1 + 2 2 0 0.32E-02 0.97E-02 0.1 + 3 3 1 0.17E-14 0.67E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.915986794878 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.095024007 a.u. 29.7971 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76082 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76082 YZ 0.00000 ZZ 0.76082 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99813 + Occ. 1 a --- Virt. 3 a 0.06091 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.915986794878 + Excitation energy = 1.095024006739 + Excited state energy = -1.820962788139 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.584 0.375 26.102 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.95E-01 0.10+100 0.1 + 2 2 0 0.25E-02 0.37E-02 0.1 + 3 3 1 0.12E-15 0.40E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.915986794878 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.971489424 a.u. 26.4356 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99920 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.915986794878 + Excitation energy = 0.971489423565 + Excited state energy = -1.944497371313 + + + Task times cpu: 1.9s wall: 3.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 32.2 + Time prior to 1st pass: 32.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9202628868 -2.92D+00 6.80D-03 5.21D-03 32.3 + d= 0,ls=0.0,diis 2 -2.9204922098 -2.29D-04 4.08D-04 6.29D-06 32.4 + d= 0,ls=0.0,diis 3 -2.9211362727 -6.44D-04 4.28D-04 1.62D-04 32.5 + d= 0,ls=0.0,diis 4 -2.9211289864 7.29D-06 1.44D-03 2.01D-04 32.6 + d= 0,ls=0.0,diis 5 -2.9211493103 -2.03D-05 4.10D-03 8.51D-05 32.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9210675834 8.17D-05 3.51D-03 5.46D-04 32.9 + d= 0,ls=0.0,diis 7 -2.9211418589 -7.43D-05 3.60D-03 1.27D-04 33.0 + d= 0,ls=0.0,diis 8 -2.9211635076 -2.16D-05 5.04D-04 1.38D-05 33.1 + d= 0,ls=0.0,diis 9 -2.9211648072 -1.30D-06 7.40D-05 3.86D-07 33.3 + d= 0,ls=0.0,diis 10 -2.9211648663 -5.90D-08 2.58D-06 4.89D-10 33.4 + + + Total DFT energy = -2.921164866274 + One electron energy = -3.884288436312 + Coulomb energy = 2.047131411368 + Exchange-Corr. energy = -1.084007841330 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999945077 + + Total iterative time = 1.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.829142D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486958 1 He s 2 0.291112 1 He s + 4 0.277976 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.818986D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.501373 1 He s 3 -1.115678 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.887267D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214487 1 He s 2 -1.604935 1 He s + 4 -0.912263 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.680704D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.951698 1 He s 1 -1.565360 1 He s + 3 -1.180566 1 He s 4 0.385143 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.583 0.382 26.254 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E+00 0.10+100 0.1 + 2 2 0 0.34E-02 0.80E-02 0.1 + 3 3 1 0.27E-15 0.77E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.921164866274 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.102077577 a.u. 29.9891 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.74982 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.74982 YZ 0.00000 ZZ 0.74982 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99846 + Occ. 1 a --- Virt. 3 a 0.05528 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.921164866274 + Excitation energy = 1.102077577144 + Excited state energy = -1.819087289130 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.583 0.382 26.254 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E+00 0.10+100 0.1 + 2 2 0 0.30E-02 0.48E-02 0.1 + 3 3 1 0.36E-15 0.57E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.921164866274 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.980547612 a.u. 26.6821 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99894 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.921164866274 + Excitation energy = 0.980547611850 + Excited state energy = -1.940617254424 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 34.0 + Time prior to 1st pass: 34.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9086384699 -2.91D+00 1.12D-02 1.42D-02 34.1 + d= 0,ls=0.0,diis 2 -2.9091859315 -5.47D-04 4.69D-04 1.94D-05 34.2 + d= 0,ls=0.0,diis 3 -2.9094272246 -2.41D-04 3.03D-05 5.11D-05 34.3 + d= 0,ls=0.0,diis 4 -2.9094269382 2.86D-07 2.67D-02 5.26D-05 34.4 + d= 0,ls=0.0,diis 5 -2.9081184275 1.31D-03 2.23D-02 7.52D-03 34.6 + d= 0,ls=0.0,diis 6 -2.9094315093 -1.31D-03 2.32D-03 6.07D-05 34.7 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 7 -2.9094366895 -5.18D-06 1.64D-05 2.62D-09 34.8 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 8 -2.9094366930 -3.46D-09 1.65D-06 3.10D-11 34.9 + + + Total DFT energy = -2.909436692956 + One electron energy = -3.880856936660 + Coulomb energy = 2.040858842087 + Exchange-Corr. energy = -1.069438598384 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999942759 + + Total iterative time = 1.0s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.630037D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.482798 1 He s 2 0.289642 1 He s + 4 0.283761 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.032335D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.503619 1 He s 3 -1.125674 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.973700D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212240 1 He s 2 -1.607419 1 He s + 4 -0.907318 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.695401D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.950050 1 He s 1 -1.565311 1 He s + 3 -1.176994 1 He s 4 0.383838 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.663 0.403 29.014 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.2 + 2 2 0 0.27E-02 0.69E-02 0.2 + 3 3 1 0.47E-15 0.46E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.909436692956 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.099882215 a.u. 29.9293 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75878 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75878 YZ 0.00000 ZZ 0.75878 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99869 + Occ. 1 a --- Virt. 3 a 0.05104 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.909436692956 + Excitation energy = 1.099882214574 + Excited state energy = -1.809554478382 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.663 0.403 29.014 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E+00 0.10+100 0.2 + 2 2 0 0.37E-02 0.42E-02 0.2 + 3 3 1 0.11E-15 0.84E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.909436692956 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.933578963 a.u. 25.4040 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99911 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.909436692956 + Excitation energy = 0.933578963228 + Excited state energy = -1.975857729728 + + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 36.1 + Time prior to 1st pass: 36.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8464754715 -2.85D+00 1.11D-02 3.68D-03 36.2 + d= 0,ls=0.0,diis 2 -2.8469575248 -4.82D-04 7.57D-04 1.05D-04 36.2 + d= 0,ls=0.0,diis 3 -2.8469627952 -5.27D-06 1.34D-04 3.17D-07 36.2 + d= 0,ls=0.0,diis 4 -2.8469628536 -5.84D-08 7.70D-06 2.42D-09 36.2 + + + Total DFT energy = -2.846962853611 + One electron energy = -3.872235918876 + Coulomb energy = 2.023355425083 + Exchange-Corr. energy = -0.998082359818 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999942456 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-7.411288D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.489897 1 He s 4 0.284528 1 He s + 2 0.282678 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.566965D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.512916 1 He s 3 -1.152569 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.114720D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.201546 1 He s 2 -1.619052 1 He s + 4 -0.892950 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.727902D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.941908 1 He s 1 -1.565902 1 He s + 3 -1.168049 1 He s 4 0.380417 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.741 0.457 32.594 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E+00 0.10+100 0.0 + 2 2 0 0.33E-02 0.32E-02 0.0 + 3 3 1 0.60E-15 0.71E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.846962853611 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.096457718 a.u. 29.8361 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76175 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76175 YZ 0.00000 ZZ 0.76175 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99940 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.846962853611 + Excitation energy = 1.096457718171 + Excited state energy = -1.750505135439 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.741 0.457 32.594 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E+00 0.10+100 0.0 + 2 2 0 0.52E-02 0.76E-02 0.0 + 3 3 1 0.48E-15 0.17E-05 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.846962853611 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.893511612 a.u. 24.3137 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99844 + Occ. 1 a --- Virt. 3 a -0.05576 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.846962853611 + Excitation energy = 0.893511612301 + Excited state energy = -1.953451241310 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 36.5 + Time prior to 1st pass: 36.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9047092269 -2.90D+00 1.04D-02 1.16D-02 36.5 + d= 0,ls=0.0,diis 2 -2.9051450915 -4.36D-04 9.33D-04 3.33D-05 36.6 + d= 0,ls=0.0,diis 3 -2.9051473787 -2.29D-06 3.46D-05 2.52D-08 36.6 + d= 0,ls=0.0,diis 4 -2.9051473811 -2.41D-09 4.69D-08 5.64D-13 36.6 + + + Total DFT energy = -2.905147381146 + One electron energy = -3.881778976107 + Coulomb energy = 2.042351533709 + Exchange-Corr. energy = -1.065719938748 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999944073 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-7.656362D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486543 1 He s 2 0.288629 1 He s + 4 0.280496 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.309892D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.513405 1 He s 3 -1.147743 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.087289D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.203472 1 He s 2 -1.614060 1 He s + 4 -0.893107 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.719587D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.945204 1 He s 1 -1.565569 1 He s + 3 -1.170567 1 He s 4 0.381101 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.766 0.431 32.562 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E+00 0.10+100 0.1 + 2 2 0 0.28E-02 0.29E-02 0.1 + 3 3 1 0.11E-14 0.53E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.905147381146 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.110569424 a.u. 30.2201 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75482 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75482 YZ 0.00000 ZZ 0.75482 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99948 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.905147381146 + Excitation energy = 1.110569423709 + Excited state energy = -1.794577957437 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.766 0.431 32.562 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E+00 0.10+100 0.1 + 2 2 0 0.61E-02 0.85E-02 0.1 + 3 3 1 0.21E-15 0.23E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.905147381146 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.899092903 a.u. 24.4656 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99824 + Occ. 1 a --- Virt. 3 a -0.05929 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.905147381146 + Excitation energy = 0.899092903183 + Excited state energy = -2.006054477963 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 36.9 + Time prior to 1st pass: 36.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9050585514 -2.91D+00 6.54D-03 5.72D-03 37.0 + d= 0,ls=0.0,diis 2 -2.9052489329 -1.90D-04 5.96D-04 1.76D-05 37.0 + d= 0,ls=0.0,diis 3 -2.9052499401 -1.01D-06 2.59D-05 1.17D-08 37.1 + d= 0,ls=0.0,diis 4 -2.9052499414 -1.29D-09 6.17D-07 9.80D-11 37.1 + + + Total DFT energy = -2.905249941411 + One electron energy = -3.883305424150 + Coulomb energy = 2.044907324170 + Exchange-Corr. energy = -1.066851841431 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999946405 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-7.376583D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.493298 1 He s 2 0.286861 1 He s + 4 0.274599 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.378622D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.511566 1 He s 3 -1.139648 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.062339D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.205777 1 He s 2 -1.614402 1 He s + 4 -0.897836 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.716226D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.945067 1 He s 1 -1.565660 1 He s + 3 -1.171308 1 He s 4 0.381580 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.738 0.438 31.988 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E+00 0.10+100 0.1 + 2 2 0 0.34E-02 0.35E-02 0.1 + 3 3 1 0.70E-15 0.77E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.905249941411 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.108739126 a.u. 30.1703 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.74629 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.74629 YZ 0.00000 ZZ 0.74629 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99935 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.905249941411 + Excitation energy = 1.108739125595 + Excited state energy = -1.796510815816 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.738 0.438 31.988 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E+00 0.10+100 0.1 + 2 2 0 0.52E-02 0.66E-02 0.1 + 3 3 1 0.58E-15 0.16E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.905249941411 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.913273307 a.u. 24.8514 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99862 + Occ. 1 a --- Virt. 3 a -0.05243 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.905249941411 + Excitation energy = 0.913273306779 + Excited state energy = -1.991976634632 + + + Task times cpu: 1.0s wall: 1.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 37.9 + Time prior to 1st pass: 37.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8909996195 -2.89D+00 2.30D-02 2.62D-02 38.0 + d= 0,ls=0.0,diis 2 -2.8922862292 -1.29D-03 2.94D-03 3.32D-04 38.0 + d= 0,ls=0.0,diis 3 -2.8923117451 -2.55D-05 9.49D-04 7.19D-05 38.1 + d= 0,ls=0.0,diis 4 -2.8923192725 -7.53D-06 3.36D-06 8.77D-10 38.1 + d= 0,ls=0.0,diis 5 -2.8923192726 -9.89D-11 4.16D-09 3.57D-15 38.1 + + + Total DFT energy = -2.892319272600 + One electron energy = -3.873309856301 + Coulomb energy = 2.027306006822 + Exchange-Corr. energy = -1.046315423122 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999937434 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.787263D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.471882 1 He s 4 0.296644 1 He s + 2 0.289594 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.673014D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.495699 1 He s 3 -1.116016 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.882836D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216508 1 He s 2 -1.600822 1 He s + 4 -0.915337 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.674246D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.955060 1 He s 1 -1.564932 1 He s + 3 -1.182574 1 He s 4 0.385999 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.579 0.367 25.743 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.1 + 2 2 0 0.19E-02 0.11E-01 0.1 + 3 3 1 0.16E-15 0.24E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.892319272600 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.093452141 a.u. 29.7544 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77733 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77733 YZ 0.00000 ZZ 0.77733 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99789 + Occ. 1 a --- Virt. 3 a 0.06475 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.892319272600 + Excitation energy = 1.093452140581 + Excited state energy = -1.798867132019 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.579 0.367 25.743 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 0.1 + 2 2 0 0.13E-02 0.14E-02 0.1 + 3 3 1 0.28E-16 0.10E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.892319272600 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.894230307 a.u. 24.3333 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99972 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.892319272600 + Excitation energy = 0.894230307264 + Excited state energy = -1.998088965335 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 38.5 + Time prior to 1st pass: 38.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9060986331 -2.91D+00 2.15D-02 2.66D-02 38.5 + d= 0,ls=0.0,diis 2 -2.9073057212 -1.21D-03 2.13D-03 1.60D-04 38.6 + d= 0,ls=0.0,diis 3 -2.9073178686 -1.21D-05 6.77D-04 3.44D-05 38.6 + d= 0,ls=0.0,diis 4 -2.9073215337 -3.67D-06 3.87D-06 1.20D-09 38.7 + d= 0,ls=0.0,diis 5 -2.9073215338 -1.35D-10 2.53D-09 1.06D-15 38.7 + + + Total DFT energy = -2.907321533821 + One electron energy = -3.876669270087 + Coulomb energy = 2.033826490443 + Exchange-Corr. energy = -1.064478754178 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999938634 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.797213D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472567 1 He s 4 0.293790 1 He s + 2 0.291326 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.661738D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.497157 1 He s 3 -1.116634 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.881776D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.215918 1 He s 2 -1.600293 1 He s + 4 -0.913887 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.673672D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.955318 1 He s 1 -1.564912 1 He s + 3 -1.182824 1 He s 4 0.385964 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.580 0.366 25.739 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.1 + 2 2 0 0.18E-02 0.10E-01 0.1 + 3 3 1 0.13E-14 0.21E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.907321533821 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.097943876 a.u. 29.8766 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77285 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77285 YZ 0.00000 ZZ 0.77285 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99802 + Occ. 1 a --- Virt. 3 a 0.06280 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.907321533821 + Excitation energy = 1.097943875695 + Excited state energy = -1.809377658127 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.580 0.366 25.739 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.63E-01 0.10+100 0.1 + 2 2 0 0.15E-02 0.16E-02 0.1 + 3 3 1 0.62E-16 0.14E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.907321533821 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.899365905 a.u. 24.4730 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99966 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.907321533821 + Excitation energy = 0.899365905148 + Excited state energy = -2.007955628674 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 39.0 + Time prior to 1st pass: 39.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9086465923 -2.91D+00 2.37D-02 2.80D-02 39.1 + d= 0,ls=0.0,diis 2 -2.9100319964 -1.39D-03 2.43D-03 1.75D-04 39.1 + d= 0,ls=0.0,diis 3 -2.9100461464 -1.41D-05 7.70D-04 4.11D-05 39.2 + d= 0,ls=0.0,diis 4 -2.9100506512 -4.50D-06 3.63D-06 9.00D-10 39.2 + d= 0,ls=0.0,diis 5 -2.9100506513 -1.04D-10 5.38D-09 1.32D-15 39.3 + + + Total DFT energy = -2.910050651275 + One electron energy = -3.876434636562 + Coulomb energy = 2.033736783003 + Exchange-Corr. energy = -1.067352797717 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999937623 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.808532D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.469049 1 He s 4 0.296193 1 He s + 2 0.293100 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.580676D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498088 1 He s 3 -1.120017 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.881228D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214870 1 He s 2 -1.599828 1 He s + 4 -0.911611 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.673321D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.955508 1 He s 1 -1.564897 1 He s + 3 -1.182989 1 He s 4 0.385897 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.581 0.358 25.549 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E+00 0.10+100 0.1 + 2 2 0 0.16E-02 0.10E-01 0.1 + 3 3 1 0.69E-15 0.16E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.910050651275 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.099150557 a.u. 29.9094 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77610 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77610 YZ 0.00000 ZZ 0.77610 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99808 + Occ. 1 a --- Virt. 3 a 0.06173 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.910050651275 + Excitation energy = 1.099150557118 + Excited state energy = -1.810900094157 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.581 0.358 25.549 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.66E-01 0.10+100 0.0 + 2 2 0 0.17E-02 0.18E-02 0.0 + 3 3 1 0.70E-16 0.17E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.910050651275 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.899655443 a.u. 24.4809 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99962 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.910050651275 + Excitation energy = 0.899655442825 + Excited state energy = -2.010395208450 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 39.6 + Time prior to 1st pass: 39.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9163390001 -2.92D+00 1.32D-02 1.11D-02 39.8 + d= 0,ls=0.0,diis 2 -2.9169300634 -5.91D-04 2.96D-04 6.80D-06 40.0 + d= 0,ls=0.0,diis 3 -2.9176985479 -7.68D-04 4.10D-04 2.02D-04 40.1 + d= 0,ls=0.0,diis 4 -2.9177059285 -7.38D-06 2.44D-03 1.64D-04 40.3 + d= 0,ls=0.0,diis 5 -2.9176554534 5.05D-05 2.81D-03 4.47D-04 40.5 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9177118105 -5.64D-05 1.26D-03 1.32D-04 40.7 + d= 0,ls=0.0,diis 7 -2.9176905096 2.13D-05 5.06D-03 2.51D-04 40.9 + d= 0,ls=0.0,diis 8 -2.9177610979 -7.06D-05 6.15D-04 2.90D-05 41.1 + d= 0,ls=0.0,diis 9 -2.9177636982 -2.60D-06 1.43D-04 1.09D-06 41.2 + d= 0,ls=0.0,diis 10 -2.9177638212 -1.23D-07 1.39D-06 5.19D-10 41.4 + + + Total DFT energy = -2.917763821233 + One electron energy = -3.880192012973 + Coulomb energy = 2.039860784509 + Exchange-Corr. energy = -1.077432592769 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999941051 + + Total iterative time = 1.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.834819D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.476787 1 He s 2 0.293021 1 He s + 4 0.287956 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.718856D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.497666 1 He s 3 -1.113158 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.885872D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.217647 1 He s 2 -1.603244 1 He s + 4 -0.915100 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.679039D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952608 1 He s 1 -1.565247 1 He s + 3 -1.181164 1 He s 4 0.385511 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.583 0.372 25.997 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.1 + 2 2 0 0.28E-02 0.10E-01 0.1 + 3 3 1 0.25E-15 0.50E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.917763821233 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.095975187 a.u. 29.8230 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76399 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76399 YZ 0.00000 ZZ 0.76399 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99804 + Occ. 1 a --- Virt. 3 a 0.06246 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.917763821233 + Excitation energy = 1.095975187209 + Excited state energy = -1.821788634024 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.583 0.372 25.997 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.78E-01 0.10+100 0.1 + 2 2 0 0.22E-02 0.26E-02 0.1 + 3 3 1 0.15E-15 0.31E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.917763821233 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.935143151 a.u. 25.4466 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99945 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.917763821233 + Excitation energy = 0.935143150568 + Excited state energy = -1.982620670665 + + + Task times cpu: 2.4s wall: 2.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 42.0 + Time prior to 1st pass: 42.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9158026661 -2.92D+00 1.84D-02 1.42D-02 42.2 + d= 0,ls=0.0,diis 2 -2.9167283190 -9.26D-04 1.43D-03 6.82D-05 42.4 + d= 0,ls=0.0,diis 3 -2.9169683870 -2.40D-04 1.43D-03 1.28D-04 42.5 + d= 0,ls=0.0,diis 4 -2.9169861404 -1.78D-05 6.42D-03 3.52D-05 42.7 + d= 0,ls=0.0,diis 5 -2.9169444532 4.17D-05 3.90D-03 2.73D-04 42.9 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9169909643 -4.65D-05 9.64D-04 8.19D-06 43.1 + d= 0,ls=0.0,diis 7 -2.9169923498 -1.39D-06 1.61D-04 2.51D-07 43.3 + d= 0,ls=0.0,diis 8 -2.9169923915 -4.17D-08 2.45D-05 3.22D-08 43.4 + d= 0,ls=0.0,diis 9 -2.9169923947 -3.20D-09 3.88D-06 1.08D-09 43.6 + + + Total DFT energy = -2.916992394719 + One electron energy = -3.877616371609 + Coulomb energy = 2.035251870834 + Exchange-Corr. energy = -1.074627893945 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999938997 + + Total iterative time = 1.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.878635D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.472125 1 He s 2 0.293630 1 He s + 4 0.292927 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.578742D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498175 1 He s 3 -1.117890 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.881311D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216023 1 He s 2 -1.602452 1 He s + 4 -0.912666 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.677707D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953236 1 He s 1 -1.565179 1 He s + 3 -1.181616 1 He s 4 0.385558 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.588 0.358 25.735 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E+00 0.10+100 0.1 + 2 2 0 0.29E-02 0.99E-02 0.1 + 3 3 1 0.11E-14 0.53E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.916992394719 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.094573233 a.u. 29.7849 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77125 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77125 YZ 0.00000 ZZ 0.77125 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99809 + Occ. 1 a --- Virt. 3 a 0.06166 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.916992394719 + Excitation energy = 1.094573233245 + Excited state energy = -1.822419161474 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.588 0.358 25.735 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.82E-01 0.10+100 0.1 + 2 2 0 0.23E-02 0.28E-02 0.1 + 3 3 1 0.24E-15 0.34E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.916992394719 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.941827075 a.u. 25.6284 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99940 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.916992394719 + Excitation energy = 0.941827075293 + Excited state energy = -1.975165319427 + + + Task times cpu: 2.2s wall: 2.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 44.2 + Time prior to 1st pass: 44.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9171860796 -2.92D+00 1.64D-02 1.24D-02 44.4 + d= 0,ls=0.0,diis 2 -2.9179575365 -7.71D-04 1.15D-03 4.83D-05 44.6 + d= 0,ls=0.0,diis 3 -2.9183467246 -3.89D-04 1.27D-03 1.49D-04 44.8 + d= 0,ls=0.0,diis 4 -2.9183643233 -1.76D-05 1.26D-02 5.72D-05 45.0 + d= 0,ls=0.0,diis 5 -2.9181390790 2.25D-04 7.82D-03 1.34D-03 45.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9183599612 -2.21D-04 3.10D-03 8.29D-05 45.3 + d= 0,ls=0.0,diis 7 -2.9183740340 -1.41D-05 5.42D-04 2.87D-06 45.5 + d= 0,ls=0.0,diis 8 -2.9183745039 -4.70D-07 8.04D-05 3.58D-07 45.7 + d= 0,ls=0.0,diis 9 -2.9183745406 -3.67D-08 1.30D-05 1.19D-08 45.9 + d= 0,ls=0.0,diis 10 -2.9183745419 -1.33D-09 3.25D-07 8.03D-12 46.1 + + + Total DFT energy = -2.918374541885 + One electron energy = -3.878241757815 + Coulomb energy = 2.036225315726 + Exchange-Corr. energy = -1.076358099796 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999939826 + + Total iterative time = 1.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.875181D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.474451 1 He s 2 0.292918 1 He s + 4 0.290929 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.617503D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.498272 1 He s 3 -1.116930 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.882010D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.216087 1 He s 2 -1.602853 1 He s + 4 -0.913155 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.678087D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953007 1 He s 1 -1.565206 1 He s + 3 -1.181472 1 He s 4 0.385537 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.588 0.362 25.831 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E+00 0.10+100 0.1 + 2 2 0 0.31E-02 0.99E-02 0.1 + 3 3 1 0.82E-15 0.63E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.918374541885 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.094905713 a.u. 29.7939 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76842 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76842 YZ 0.00000 ZZ 0.76842 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99809 + Occ. 1 a --- Virt. 3 a 0.06164 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.918374541885 + Excitation energy = 1.094905713251 + Excited state energy = -1.823468828633 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.588 0.362 25.831 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.83E-01 0.10+100 0.1 + 2 2 0 0.24E-02 0.29E-02 0.1 + 3 3 1 0.47E-15 0.37E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.918374541885 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.942822576 a.u. 25.6555 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99938 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.918374541885 + Excitation energy = 0.942822575684 + Excited state energy = -1.975551966201 + + + Task times cpu: 2.5s wall: 2.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 46.7 + Time prior to 1st pass: 46.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9204235435 -2.92D+00 2.05D-02 1.29D-02 46.9 + d= 0,ls=0.0,diis 2 -2.9214565182 -1.03D-03 1.84D-03 1.11D-04 47.1 + d= 0,ls=0.0,diis 3 -2.9214646076 -8.09D-06 1.63D-03 1.15D-04 47.3 + d= 0,ls=0.0,diis 4 -2.9214826708 -1.81D-05 2.76D-03 1.78D-05 47.5 + d= 0,ls=0.0,diis 5 -2.9214806468 2.02D-06 1.28D-03 2.94D-05 47.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9214856275 -4.98D-06 3.17D-04 9.49D-07 47.9 + d= 0,ls=0.0,diis 7 -2.9214857888 -1.61D-07 4.14D-05 1.65D-08 48.1 + d= 0,ls=0.0,diis 8 -2.9214857917 -2.94D-09 6.55D-06 2.21D-09 48.3 + + + Total DFT energy = -2.921485791705 + One electron energy = -3.876922384605 + Coulomb energy = 2.034038628900 + Exchange-Corr. energy = -1.078602036000 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999938173 + + Total iterative time = 1.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.896231D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.469641 1 He s 2 0.294927 1 He s + 4 0.294875 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.494586D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.499618 1 He s 3 -1.122485 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.882343D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.214235 1 He s 2 -1.602585 1 He s + 4 -0.909719 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.678150D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953031 1 He s 1 -1.565219 1 He s + 3 -1.181602 1 He s 4 0.385428 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.590 0.349 25.554 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E+00 0.10+100 0.1 + 2 2 0 0.35E-02 0.99E-02 0.1 + 3 3 1 0.22E-15 0.80E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.921485791705 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.091911783 a.u. 29.7124 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77379 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77379 YZ 0.00000 ZZ 0.77379 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99807 + Occ. 1 a --- Virt. 3 a 0.06189 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.921485791705 + Excitation energy = 1.091911782652 + Excited state energy = -1.829574009053 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.590 0.349 25.554 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E+00 0.10+100 0.1 + 2 2 0 0.33E-02 0.57E-02 0.1 + 3 3 1 0.49E-16 0.69E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.921485791705 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.971305245 a.u. 26.4306 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99877 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.921485791705 + Excitation energy = 0.971305244703 + Excited state energy = -1.950180547002 + + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 48.9 + Time prior to 1st pass: 48.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9193368592 -2.92D+00 2.41D-02 1.55D-02 49.1 + d= 0,ls=0.0,diis 2 -2.9206859167 -1.35D-03 2.29D-03 1.48D-04 49.3 + d= 0,ls=0.0,diis 3 -2.9203551385 3.31D-04 1.52D-03 8.64D-05 49.5 + d= 0,ls=0.0,diis 4 -2.9203690172 -1.39D-05 1.24D-03 5.65D-06 49.7 + d= 0,ls=0.0,diis 5 -2.9203692842 -2.67D-07 4.82D-04 4.07D-06 49.9 + d= 0,ls=0.0,diis 6 -2.9203699672 -6.83D-07 8.98D-05 1.02D-07 50.0 + d= 0,ls=0.0,diis 7 -2.9203699843 -1.70D-08 9.97D-07 1.23D-11 50.2 + + + Total DFT energy = -2.920369984284 + One electron energy = -3.876722991337 + Coulomb energy = 2.034166774886 + Exchange-Corr. energy = -1.077813767833 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999936910 + + Total iterative time = 1.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.881101D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.465130 1 He s 2 0.297267 1 He s + 4 0.297875 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.427404D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.500524 1 He s 3 -1.126042 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.884202D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.213313 1 He s 2 -1.602041 1 He s + 4 -0.907284 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.678322D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953194 1 He s 1 -1.565206 1 He s + 3 -1.181729 1 He s 4 0.385334 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.588 0.343 25.330 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E+00 0.10+100 0.1 + 2 2 0 0.32E-02 0.96E-02 0.1 + 3 3 1 0.52E-15 0.65E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.920369984284 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.092293516 a.u. 29.7228 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77782 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77782 YZ 0.00000 ZZ 0.77782 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99814 + Occ. 1 a --- Virt. 3 a 0.06080 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.920369984284 + Excitation energy = 1.092293516166 + Excited state energy = -1.828076468117 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.588 0.343 25.330 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E+00 0.10+100 0.1 + 2 2 0 0.34E-02 0.66E-02 0.1 + 3 3 1 0.56E-15 0.73E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.920369984284 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.985280972 a.u. 26.8109 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99857 + Occ. 1 a --- Virt. 3 a -0.05339 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.920369984284 + Excitation energy = 0.985280972490 + Excited state energy = -1.935089011794 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 50.9 + Time prior to 1st pass: 50.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9436223416 -2.94D+00 1.72D-02 1.20D-02 51.1 + d= 0,ls=0.0,diis 2 -2.9444246460 -8.02D-04 2.34D-03 2.13D-04 51.3 + d= 0,ls=0.0,diis 3 -2.9451270625 -7.02D-04 2.36D-03 2.62D-04 51.5 + d= 0,ls=0.0,diis 4 -2.9451674458 -4.04D-05 6.33D-03 5.08D-05 51.7 + d= 0,ls=0.0,diis 5 -2.9451374426 3.00D-05 3.93D-03 2.21D-04 52.2 + Resetting Diis + d= 0,ls=0.0,diis 6 -2.9451762241 -3.88D-05 3.79D-04 1.47D-06 52.3 + d= 0,ls=0.0,diis 7 -2.9451764782 -2.54D-07 3.23D-05 1.03D-08 52.5 + d= 0,ls=0.0,diis 8 -2.9451764801 -1.90D-09 4.63D-06 1.27D-09 52.7 + + + Total DFT energy = -2.945176480099 + One electron energy = -3.873484076776 + Coulomb energy = 2.026907612489 + Exchange-Corr. energy = -1.098600015812 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999938427 + + Total iterative time = 1.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.082303D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.474644 1 He s 4 0.294277 1 He s + 2 0.289701 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.439933D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.495581 1 He s 3 -1.114263 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.860022D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.217633 1 He s 2 -1.603708 1 He s + 4 -0.916460 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.676363D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952623 1 He s 1 -1.565224 1 He s + 3 -1.181013 1 He s 4 0.385602 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.608 0.344 25.911 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.1 + 2 2 0 0.22E-02 0.11E-01 0.1 + 3 3 1 0.74E-15 0.32E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.945176480099 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.095301349 a.u. 29.8047 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.77390 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.77390 YZ 0.00000 ZZ 0.77390 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99789 + Occ. 1 a --- Virt. 3 a 0.06475 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.945176480099 + Excitation energy = 1.095301349395 + Excited state energy = -1.849875130704 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.608 0.344 25.911 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.61E-01 0.10+100 0.1 + 2 2 0 0.15E-02 0.16E-02 0.1 + 3 3 1 0.25E-15 0.14E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.945176480099 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.890479365 a.u. 24.2312 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99967 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.945176480099 + Excitation energy = 0.890479364989 + Excited state energy = -2.054697115110 + + + Task times cpu: 2.4s wall: 2.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 53.3 + Time prior to 1st pass: 53.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9192174998 -2.92D+00 1.91D-02 1.58D-01 53.4 + d= 0,ls=0.0,diis 2 -2.9233069490 -4.09D-03 5.33D-03 9.84D-04 53.4 + d= 0,ls=0.0,diis 3 -2.9234133031 -1.06D-04 1.31D-03 1.65D-04 53.4 + d= 0,ls=0.0,diis 4 -2.9234288989 -1.56D-05 1.34D-05 2.26D-08 53.4 + d= 0,ls=0.0,diis 5 -2.9234289010 -2.13D-09 3.47D-08 7.32D-14 53.5 + + + Total DFT energy = -2.923428900983 + One electron energy = -3.894551141161 + Coulomb energy = 2.076018771333 + Exchange-Corr. energy = -1.104896531154 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999942554 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.915828D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.468257 1 He s 2 0.299404 1 He s + 4 0.284259 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.672200D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.491537 1 He s 3 -1.090428 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.851308D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.225741 1 He s 2 -1.585453 1 He s + 4 -0.924872 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.654443D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.965804 1 He s 1 -1.563661 1 He s + 3 -1.190518 1 He s 4 0.388682 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.592 0.367 26.090 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E+00 0.10+100 0.0 + 2 2 0 0.18E-02 0.12E-01 0.0 + 3 3 1 0.58E-15 0.20E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.923428900983 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.088734416 a.u. 29.6260 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75703 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75703 YZ 0.00000 ZZ 0.75703 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99774 + Occ. 1 a --- Virt. 3 a 0.06703 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.923428900983 + Excitation energy = 1.088734416190 + Excited state energy = -1.834694484793 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.592 0.367 26.090 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.61E-01 0.10+100 0.0 + 2 2 0 0.16E-02 0.16E-02 0.0 + 3 3 1 0.18E-15 0.16E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.923428900983 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.900373216 a.u. 24.5004 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99966 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.923428900983 + Excitation energy = 0.900373215566 + Excited state energy = -2.023055685417 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 53.6 + Time prior to 1st pass: 53.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9350205351 -2.94D+00 1.84D-02 1.82D-01 53.7 + d= 0,ls=0.0,diis 2 -2.9399941068 -4.97D-03 7.23D-03 2.11D-03 53.7 + d= 0,ls=0.0,diis 3 -2.9402234961 -2.29D-04 1.58D-03 2.53D-04 53.7 + d= 0,ls=0.0,diis 4 -2.9402470216 -2.35D-05 1.39D-05 2.42D-08 53.7 + d= 0,ls=0.0,diis 5 -2.9402470239 -2.29D-09 6.56D-08 1.47D-13 53.8 + + + Total DFT energy = -2.940247023859 + One electron energy = -3.903191598872 + Coulomb energy = 2.095389079184 + Exchange-Corr. energy = -1.132444504170 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999946019 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.994181D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.471025 1 He s 2 0.303383 1 He s + 4 0.275568 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.701936D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.491518 1 He s 3 -1.082111 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.845035D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.228589 1 He s 2 -1.583208 1 He s + 4 -0.927356 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.652197D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.966956 1 He s 1 -1.563551 1 He s + 3 -1.191688 1 He s 4 0.389098 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.599 0.370 26.384 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E+00 0.10+100 0.0 + 2 2 0 0.16E-02 0.11E-01 0.0 + 3 3 1 0.62E-15 0.16E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.940247023859 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.094805980 a.u. 29.7912 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.74335 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.74335 YZ 0.00000 ZZ 0.74335 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99783 + Occ. 1 a --- Virt. 3 a 0.06574 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.940247023859 + Excitation energy = 1.094805979806 + Excited state energy = -1.845441044052 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.599 0.370 26.384 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.69E-01 0.10+100 0.0 + 2 2 0 0.20E-02 0.20E-02 0.0 + 3 3 1 0.22E-15 0.25E-06 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.940247023859 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.896896929 a.u. 24.4058 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99957 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.940247023859 + Excitation energy = 0.896896928667 + Excited state energy = -2.043350095191 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 53.9 + Time prior to 1st pass: 53.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.8994585886 -2.90D+00 2.64D-02 2.58D-02 54.0 + d= 0,ls=0.0,diis 2 -2.9010426037 -1.58D-03 2.52D-03 3.19D-04 54.0 + d= 0,ls=0.0,diis 3 -2.9010607180 -1.81D-05 9.00D-04 6.69D-05 54.1 + d= 0,ls=0.0,diis 4 -2.9010676925 -6.97D-06 3.92D-06 2.61D-09 54.1 + d= 0,ls=0.0,diis 5 -2.9010676927 -1.73D-10 7.08D-09 1.36D-14 54.2 + + + Total DFT energy = -2.901067692698 + One electron energy = -3.873857256678 + Coulomb energy = 2.029063786054 + Exchange-Corr. energy = -1.056274222074 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999935694 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.800529D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.464685 1 He s 4 0.300730 1 He s + 2 0.294120 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.611507D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.494021 1 He s 3 -1.113209 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.879765D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.220029 1 He s 2 -1.601304 1 He s + 4 -0.916886 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.677747D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953870 1 He s 1 -1.565042 1 He s + 3 -1.181465 1 He s 4 0.385657 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.580 0.361 25.611 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E+00 0.10+100 0.1 + 2 2 0 0.69E-03 0.12E-01 0.1 + 3 3 1 0.59E-15 0.31E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.901067692698 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.092034670 a.u. 29.7158 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.78252 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.78252 YZ 0.00000 ZZ 0.78252 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99775 + Occ. 1 a --- Virt. 3 a 0.06695 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.901067692698 + Excitation energy = 1.092034669993 + Excited state energy = -1.809033022705 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.580 0.361 25.611 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.52E-01 0.10+100 0.1 + 2 2 0 0.18E-02 0.11E-02 0.1 + 3 3 1 0.42E-15 0.20E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.901067692698 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.891792965 a.u. 24.2669 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99978 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.901067692698 + Excitation energy = 0.891792964662 + Excited state energy = -2.009274728036 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 54.5 + Time prior to 1st pass: 54.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9037588589 -2.90D+00 1.57D-02 1.72D-02 54.6 + d= 0,ls=0.0,diis 2 -2.9045428949 -7.84D-04 6.22D-04 8.68D-05 54.6 + d= 0,ls=0.0,diis 3 -2.9045460819 -3.19D-06 1.22D-04 1.93D-06 54.6 + d= 0,ls=0.0,diis 4 -2.9045462471 -1.65D-07 1.39D-06 3.50D-10 54.7 + + + Total DFT energy = -2.904546247074 + One electron energy = -3.878528770141 + Coulomb energy = 2.036613279251 + Exchange-Corr. energy = -1.062630756183 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999941041 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.715160D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.479089 1 He s 2 0.289828 1 He s + 4 0.287981 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.033862D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.503625 1 He s 3 -1.128740 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.984050D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.211968 1 He s 2 -1.607956 1 He s + 4 -0.906130 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.699101D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949602 1 He s 1 -1.565304 1 He s + 3 -1.176083 1 He s 4 0.383479 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.672 0.403 29.250 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E+00 0.10+100 0.1 + 2 2 0 0.17E-02 0.67E-02 0.1 + 3 3 1 0.18E-15 0.18E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.904546247074 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.099042703 a.u. 29.9065 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76504 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76504 YZ 0.00000 ZZ 0.76504 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99873 + Occ. 1 a --- Virt. 3 a 0.05014 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.904546247074 + Excitation energy = 1.099042702878 + Excited state energy = -1.805503544196 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.672 0.403 29.250 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.92E-01 0.10+100 0.1 + 2 2 0 0.33E-02 0.34E-02 0.1 + 3 3 1 0.98E-15 0.67E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.904546247074 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.900519013 a.u. 24.5044 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99929 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.904546247074 + Excitation energy = 0.900519012882 + Excited state energy = -2.004027234192 + + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 55.3 + Time prior to 1st pass: 55.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995976 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9387508220 -2.94D+00 2.32D-02 6.78D-02 55.4 + d= 0,ls=0.0,diis 2 -2.9413276925 -2.58D-03 3.00D-03 3.18D-04 55.4 + d= 0,ls=0.0,diis 3 -2.9413562830 -2.86D-05 8.82D-04 6.21D-05 55.5 + d= 0,ls=0.0,diis 4 -2.9413621662 -5.88D-06 5.54D-05 2.85D-07 55.5 + d= 0,ls=0.0,diis 5 -2.9413621958 -2.96D-08 2.16D-08 1.50D-13 55.6 + + + Total DFT energy = -2.941362195823 + One electron energy = -3.888146529204 + Coulomb energy = 2.059802548675 + Exchange-Corr. energy = -1.113018215294 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999939423 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-5.930594D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.462888 1 He s 2 0.301819 1 He s + 4 0.291889 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.554211D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.493028 1 He s 3 -1.099962 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.859101D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.225220 1 He s 2 -1.594355 1 He s + 4 -0.920901 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.670128D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.958276 1 He s 1 -1.564549 1 He s + 3 -1.184808 1 He s 4 0.386728 1 He s + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26213949 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.593 0.355 25.809 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E+00 0.10+100 0.1 + 2 2 0 0.17E-02 0.12E-01 0.1 + 3 3 1 0.61E-15 0.19E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.941362195823 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.095144143 a.u. 29.8004 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76808 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76808 YZ 0.00000 ZZ 0.76808 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99777 + Occ. 1 a --- Virt. 3 a 0.06649 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.941362195823 + Excitation energy = 1.095144143377 + Excited state energy = -1.846218052446 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.593 0.355 25.809 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 0.1 + 2 2 0 0.21E-02 0.14E-02 0.1 + 3 3 1 0.20E-15 0.28E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.941362195823 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.897113755 a.u. 24.4117 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a 0.99971 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.941362195823 + Excitation energy = 0.897113754782 + Excited state energy = -2.044248441042 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 55.9 + Time prior to 1st pass: 55.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996193 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9016841103 -2.90D+00 1.37D-02 1.31D-02 56.0 + d= 0,ls=0.0,diis 2 -2.9022429830 -5.59D-04 6.12D-04 4.16D-05 56.0 + d= 0,ls=0.0,diis 3 -2.9022453367 -2.35D-06 2.05D-04 3.50D-06 56.1 + d= 0,ls=0.0,diis 4 -2.9022456941 -3.57D-07 7.64D-08 1.43D-13 56.1 + + + Total DFT energy = -2.902245694117 + One electron energy = -3.880519891454 + Coulomb energy = 2.040116672870 + Exchange-Corr. energy = -1.061842475533 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999942784 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.280792D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.483185 1 He s 2 0.289385 1 He s + 4 0.283702 1 He s + + Vector 2 Occ=0.000000D+00 E= 3.762199D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.503398 1 He s 3 -1.125236 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.948449D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.212564 1 He s 2 -1.607945 1 He s + 4 -0.907742 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.694081D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949638 1 He s 1 -1.565351 1 He s + 3 -1.176644 1 He s 4 0.383747 1 He s + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26214166 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.628 0.376 27.328 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E+00 0.10+100 0.1 + 2 2 0 0.12E-02 0.67E-02 0.1 + 3 3 1 0.55E-16 0.94E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.902245694117 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.101807698 a.u. 29.9817 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75882 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75882 YZ 0.00000 ZZ 0.75882 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99872 + Occ. 1 a --- Virt. 3 a 0.05035 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.902245694117 + Excitation energy = 1.101807697818 + Excited state energy = -1.800437996299 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.628 0.376 27.328 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.92E-01 0.10+100 0.1 + 2 2 0 0.30E-02 0.35E-02 0.1 + 3 3 1 0.85E-16 0.56E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.902245694117 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.904745387 a.u. 24.6194 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99929 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.902245694117 + Excitation energy = 0.904745386918 + Excited state energy = -1.997500307199 + + + Task times cpu: 0.9s wall: 1.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 56.8 + Time prior to 1st pass: 56.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996193 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9076858557 -2.91D+00 1.50D-02 1.64D-02 56.9 + d= 0,ls=0.0,diis 2 -2.9084420331 -7.56D-04 1.02D-03 1.03D-04 56.9 + d= 0,ls=0.0,diis 3 -2.9084461922 -4.16D-06 5.74D-05 5.16D-07 57.0 + d= 0,ls=0.0,diis 4 -2.9084462321 -3.99D-08 2.19D-06 8.18D-10 57.0 + + + Total DFT energy = -2.908446232063 + One electron energy = -3.879166241562 + Coulomb energy = 2.037836665968 + Exchange-Corr. energy = -1.067116656469 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999941282 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-7.015545D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.479233 1 He s 2 0.290243 1 He s + 4 0.287394 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.170935D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.505726 1 He s 3 -1.133288 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.014488D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.210007 1 He s 2 -1.608708 1 He s + 4 -0.902976 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700981D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949037 1 He s 1 -1.565337 1 He s + 3 -1.175338 1 He s 4 0.383115 1 He s + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26214166 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.702 0.417 30.440 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E+00 0.10+100 0.1 + 2 2 0 0.18E-02 0.62E-02 0.1 + 3 3 1 0.41E-15 0.22E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.908446232063 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.102215187 a.u. 29.9928 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76408 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76408 YZ 0.00000 ZZ 0.76408 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99884 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.908446232063 + Excitation energy = 1.102215187306 + Excited state energy = -1.806231044757 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.702 0.417 30.440 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.97E-01 0.10+100 0.1 + 2 2 0 0.42E-02 0.38E-02 0.1 + 3 3 1 0.39E-15 0.11E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.908446232063 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.904018540 a.u. 24.5996 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99921 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.908446232063 + Excitation energy = 0.904018539776 + Excited state energy = -2.004427692287 + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 57.7 + Time prior to 1st pass: 57.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996193 + Stack Space remaining (MW): 13.11 13107074 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.9041188010 -2.90D+00 1.52D-02 1.84D-02 57.8 + d= 0,ls=0.0,diis 2 -2.9049175393 -7.99D-04 8.99D-04 1.05D-04 57.8 + d= 0,ls=0.0,diis 3 -2.9049216662 -4.13D-06 9.42D-05 1.19D-06 57.9 + d= 0,ls=0.0,diis 4 -2.9049217623 -9.60D-08 4.32D-06 3.23D-09 57.9 + + + Total DFT energy = -2.904921762257 + One electron energy = -3.877808247121 + Coulomb energy = 2.035200175585 + Exchange-Corr. energy = -1.062313690722 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999940961 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-6.967328D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.479676 1 He s 2 0.288890 1 He s + 4 0.288177 1 He s + + Vector 2 Occ=0.000000D+00 E= 4.186888D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.504936 1 He s 3 -1.132451 1 He s + + Vector 3 Occ=0.000000D+00 E= 3.007197D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.210077 1 He s 2 -1.608206 1 He s + 4 -0.903959 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.701319D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.949618 1 He s 1 -1.565279 1 He s + 3 -1.175832 1 He s 4 0.383313 1 He s + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 2 + Alpha electrons : 1 + Beta electrons : 1 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214384 doubles + Available MA space size is 26214166 doubles + Length of a trial vector is 3 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 37979 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.697 0.419 30.352 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E+00 0.10+100 0.1 + 2 2 0 0.25E-02 0.63E-02 0.1 + 3 3 1 0.34E-15 0.40E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.904921762257 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 1.099609976 a.u. 29.9219 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76550 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76550 YZ 0.00000 ZZ 0.76550 + Dipole Oscillator Strength 0.00000 + + Occ. 1 a --- Virt. 2 a -0.99882 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.904921762257 + Excitation energy = 1.099609976269 + Excited state energy = -1.805311785989 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 1 2 a -0.697 0.419 30.352 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.96E-01 0.10+100 0.1 + 2 2 0 0.34E-02 0.38E-02 0.1 + 3 3 1 0.42E-15 0.71E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.904921762257 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet a 0.900857816 a.u. 24.5136 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 1 a --- Virt. 2 a -0.99923 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.904921762257 + Excitation energy = 0.900857815915 + Excited state energy = -2.004063946342 + + + Task times cpu: 0.9s wall: 0.9s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1.77e+04 1.77e+04 3.21e+05 3.32e+04 1.33e+05 1302 0 2.48e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 1.16e+07 1.80e+06 4.53e+06 1.67e+05 0.00e+00 1.98e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 203288 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 48 + current total bytes 0 0 + maximum total bytes 1938104 22509576 + maximum total K-bytes 1939 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 58.6s wall: 61.3s diff --git a/QA/tests/nwxc_mx_tddft_1kr/nwxc_mx_tddft_1kr.nw b/QA/tests/nwxc_mx_tddft_1kr/nwxc_mx_tddft_1kr.nw new file mode 100644 index 0000000000..a47e2494b7 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1kr/nwxc_mx_tddft_1kr.nw @@ -0,0 +1,953 @@ +# $Id: nwxc_nwdft_1kr.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Kr 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +Kr S + 121095.8700000 -0.0017062 + 18179.4990000 -0.0130372 + 4135.0244000 -0.0649915 + 1166.5606000 -0.2236678 + 379.5258400 -0.4665839 + 130.8760500 -0.3715006 +Kr S + 253.4819300 0.1097265 + 30.0462320 -0.6301801 + 12.5257890 -0.4442448 +Kr S + 23.2690980 -0.2343607 + 3.8678875 0.7351894 + 1.6436802 0.3983798 +Kr S + 2.7904565 0.2305767 + 0.4676485 -0.7249465 +Kr S + 0.1750899 1.0000000 +Kr P + 1659.8844000 -0.0083195 + 392.5200600 -0.0633941 + 124.8949600 -0.2500195 + 45.4285890 -0.5049266 + 17.0162090 -0.3497957 +Kr P + 9.3987393 -0.3290142 + 3.8150619 -0.5438178 + 1.5717667 -0.2324568 +Kr P + 0.8101745 0.3373338 + 0.3064747 0.5352931 +Kr P + 0.1093540 1.0000000 +Kr D + 67.8193990 0.0580719 + 19.0035410 0.2812775 + 6.1890315 0.5301052 + 1.9192995 0.4008533 +Kr D + 0.4020000 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch 1.00 +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch 1.00 +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch 1.00 +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_1kr/nwxc_mx_tddft_1kr.out b/QA/tests/nwxc_mx_tddft_1kr/nwxc_mx_tddft_1kr.out new file mode 100644 index 0000000000..7555534e38 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1kr/nwxc_mx_tddft_1kr.out @@ -0,0 +1,31369 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_1kr.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_1kr.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Kr 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +Kr S + 121095.8700000 -0.0017062 + 18179.4990000 -0.0130372 + 4135.0244000 -0.0649915 + 1166.5606000 -0.2236678 + 379.5258400 -0.4665839 + 130.8760500 -0.3715006 +Kr S + 253.4819300 0.1097265 + 30.0462320 -0.6301801 + 12.5257890 -0.4442448 +Kr S + 23.2690980 -0.2343607 + 3.8678875 0.7351894 + 1.6436802 0.3983798 +Kr S + 2.7904565 0.2305767 + 0.4676485 -0.7249465 +Kr S + 0.1750899 1.0000000 +Kr P + 1659.8844000 -0.0083195 + 392.5200600 -0.0633941 + 124.8949600 -0.2500195 + 45.4285890 -0.5049266 + 17.0162090 -0.3497957 +Kr P + 9.3987393 -0.3290142 + 3.8150619 -0.5438178 + 1.5717667 -0.2324568 +Kr P + 0.8101745 0.3373338 + 0.3064747 0.5352931 +Kr P + 0.1093540 1.0000000 +Kr D + 67.8193990 0.0580719 + 19.0035410 0.2812775 + 6.1890315 0.5301052 + 1.9192995 0.4008533 +Kr D + 0.4020000 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xbnl07 hfexch 1.00 + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamb88 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamlsd hfexch 1.00 + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hcth +end +task tddft energy + +dft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + vectors input atomic + xc s12g +end +task tddft energy + +dft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Wed Mar 26 10:58:23 2014 + + compiled = Tue_Mar_25_18:03:27_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_1kr.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bq 0.0100 0.00000000 0.00000000 10.00000000 + 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 + 3 bq -0.0100 0.00000000 10.00000000 0.00000000 + 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 + 5 Kr 36.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + Kr 83.912000 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 3 5 + + + XYZ format geometry + ------------------- + 5 + geometry + bq 0.00000000 0.00000000 10.00000000 + bq 0.00000000 0.00000000 -10.00000000 + bq 0.00000000 10.00000000 0.00000000 + bq 0.00000000 -10.00000000 0.00000000 + Kr 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + Kr (Krypton) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.21095870E+05 -0.001706 + 1 S 1.81794990E+04 -0.013037 + 1 S 4.13502440E+03 -0.064992 + 1 S 1.16656060E+03 -0.223668 + 1 S 3.79525840E+02 -0.466584 + 1 S 1.30876050E+02 -0.371501 + + 2 S 2.53481930E+02 0.109727 + 2 S 3.00462320E+01 -0.630180 + 2 S 1.25257890E+01 -0.444245 + + 3 S 2.32690980E+01 -0.234361 + 3 S 3.86788750E+00 0.735189 + 3 S 1.64368020E+00 0.398380 + + 4 S 2.79045650E+00 0.230577 + 4 S 4.67648500E-01 -0.724947 + + 5 S 1.75089900E-01 1.000000 + + 6 P 1.65988440E+03 -0.008320 + 6 P 3.92520060E+02 -0.063394 + 6 P 1.24894960E+02 -0.250020 + 6 P 4.54285890E+01 -0.504927 + 6 P 1.70162090E+01 -0.349796 + + 7 P 9.39873930E+00 -0.329014 + 7 P 3.81506190E+00 -0.543818 + 7 P 1.57176670E+00 -0.232457 + + 8 P 8.10174500E-01 0.337334 + 8 P 3.06474700E-01 0.535293 + + 9 P 1.09354000E-01 1.000000 + + 10 D 6.78193990E+01 0.058072 + 10 D 1.90035410E+01 0.281278 + 10 D 6.18903150E+00 0.530105 + 10 D 1.91929950E+00 0.400853 + + 11 D 4.02000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664452 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2746.2923917687 -2.75D+03 1.24D-02 3.04D+00 1.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2746.3020627943 -9.67D-03 4.52D-03 7.42D-03 1.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2746.3022507890 -1.88D-04 2.53D-03 2.46D-03 1.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2746.3025567809 -3.06D-04 4.01D-04 6.00D-05 1.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2746.3025669548 -1.02D-05 3.06D-06 2.67D-09 1.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2746.3025669553 -5.32D-10 3.75D-08 6.27D-13 1.7 + + + Total DFT energy = -2746.302566955322 + One electron energy = -3826.298668101227 + Coulomb energy = 1168.358346069644 + Exchange-Corr. energy = -88.362244923739 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059540 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.061680D+00 Symmetry=b3u + MO Center= 5.5D-13, 2.3D-25, -3.3D-24, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.088787 5 Kr px 6 -0.449697 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.061679D+00 Symmetry=b2u + MO Center= -2.0D-23, -4.9D-11, -2.0D-23, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.088787 5 Kr py 7 -0.449697 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.035321D+00 Symmetry=ag + MO Center= 5.9D-29, -6.3D-17, -1.0D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959350 5 Kr dzz 18 -0.702288 5 Kr dxx + 21 -0.257062 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.035321D+00 Symmetry=b2g + MO Center= 2.3D-25, 1.8D-29, 2.2D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720256 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.035320D+00 Symmetry=b3g + MO Center= -4.5D-39, -1.6D-26, 7.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720256 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.035319D+00 Symmetry=b1g + MO Center= 7.0D-18, -1.5D-26, -4.5D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720256 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.035319D+00 Symmetry=ag + MO Center= -3.4D-29, -8.8D-16, 6.2D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959347 5 Kr dyy 18 -0.702295 5 Kr dxx + 23 -0.257052 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-7.710008D-01 Symmetry=ag + MO Center= -1.7D-28, -2.8D-17, -1.8D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672655 5 Kr s 3 0.494579 5 Kr s + 5 -0.464148 5 Kr s 2 0.175261 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-2.984298D-01 Symmetry=b1u + MO Center= 6.8D-23, -4.8D-24, -1.2D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.869930 5 Kr pz 11 0.410266 5 Kr pz + 17 0.283992 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-2.984218D-01 Symmetry=b3u + MO Center= -1.2D-13, -4.7D-24, 6.8D-23, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.869944 5 Kr px 9 0.410271 5 Kr px + 15 0.283976 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-2.984138D-01 Symmetry=b2u + MO Center= 9.4D-23, 2.5D-12, 9.3D-23, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.869957 5 Kr py 10 0.410275 5 Kr py + 16 0.283961 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.932054D-01 Symmetry=b1u + MO Center= 2.0D-23, -1.4D-24, 1.6D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268362 5 Kr pz 14 -1.116226 5 Kr pz + 11 -0.370701 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.932282D-01 Symmetry=b3u + MO Center= 1.6D-13, -1.4D-24, 2.0D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268365 5 Kr px 12 -1.116215 5 Kr px + 9 -0.370696 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.932509D-01 Symmetry=b2u + MO Center= 2.8D-23, -3.3D-12, 2.8D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.268368 5 Kr py 13 -1.116205 5 Kr py + 10 -0.370691 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.967141D-01 Symmetry=ag + MO Center= -1.2D-27, 5.5D-17, -4.4D-28, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.513831 5 Kr s 4 1.906173 5 Kr s + 24 -0.692155 5 Kr dxx 27 -0.692187 5 Kr dyy + 29 -0.692124 5 Kr dzz 3 -0.299436 5 Kr s + 2 0.195116 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.038594D-01 Symmetry=ag + MO Center= 2.2D-30, -5.8D-18, 2.6D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984338 5 Kr dzz 24 -0.720559 5 Kr dxx + 27 -0.263715 5 Kr dyy 23 -0.222514 5 Kr dzz + 18 0.162893 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.038603D-01 Symmetry=b2g + MO Center= 1.9D-38, 2.4D-27, -1.9D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765034 5 Kr dxz 20 -0.399002 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.038657D-01 Symmetry=b3g + MO Center= -1.6D-41, 2.1D-29, 5.3D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765034 5 Kr dyz 22 -0.399001 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.038712D-01 Symmetry=b1g + MO Center= 5.3D-18, 2.1D-29, -5.1D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765034 5 Kr dxy 19 -0.399001 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.038721D-01 Symmetry=ag + MO Center= -7.7D-29, -8.1D-17, 3.9D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984302 5 Kr dyy 24 -0.720585 5 Kr dxx + 29 -0.263780 5 Kr dzz 21 -0.222514 5 Kr dyy + 18 0.162890 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.766298D+00 Symmetry=ag + MO Center= 4.6D-28, -2.8D-17, -3.9D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.056773 5 Kr s 24 -1.976710 5 Kr dxx + 27 -1.976713 5 Kr dyy 29 -1.976708 5 Kr dzz + 3 -0.957189 5 Kr s 4 -0.499109 5 Kr s + 2 -0.160235 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.333780 -6.666890 -6.666890 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.333683 -6.666841 -6.666841 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.333877 -6.666939 -6.666939 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.298 0.293 16.099 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.8 + 2 2 0 0.96E-02 0.37E-02 0.8 + 3 3 1 0.96E-04 0.11E-03 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2746.302566955322 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.591649865 a.u. 16.0996 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00663 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70418 + Occ. 18 b2u --- Virt. 19 b1u 0.71003 + + Target root = 1 + Target symmetry = none + Ground state energy = -2746.302566955322 + Excitation energy = 0.591649865450 + Excited state energy = -2745.710917089872 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.298 0.293 16.099 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 0.8 + 2 2 0 0.52E-02 0.10E-01 0.8 + 3 3 1 0.71E-04 0.32E-04 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2746.302566955322 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.571214279 a.u. 15.5435 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70599 + Occ. 18 b2u --- Virt. 19 b1u -0.70810 + + Target root = 1 + Target symmetry = none + Ground state energy = -2746.302566955322 + Excitation energy = 0.571214278913 + Excited state energy = -2745.731352676409 + + + Task times cpu: 6.7s wall: 6.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 7.3 + Time prior to 1st pass: 7.3 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664452 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.5247891844 -2.75D+03 9.66D-03 7.20D-01 8.1 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.5307520370 -5.96D-03 2.88D-03 3.62D-03 8.3 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.5308639646 -1.12D-04 1.62D-03 9.53D-04 8.5 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.5309796733 -1.16D-04 3.00D-04 3.37D-05 8.7 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.5309853881 -5.71D-06 1.37D-06 5.49D-10 8.9 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2751.5309853882 -1.05D-10 1.05D-08 7.06D-14 9.1 + + + Total DFT energy = -2751.530985388201 + One electron energy = -3826.743317523697 + Coulomb energy = 1168.834524710919 + Exchange-Corr. energy = -93.622192575423 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059317 + + Total iterative time = 1.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.095674D+00 Symmetry=b3u + MO Center= 2.4D-16, 1.6D-30, -2.7D-29, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089825 5 Kr px 6 -0.449354 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.095673D+00 Symmetry=b2u + MO Center= -3.6D-29, -4.6D-15, -3.5D-29, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.089825 5 Kr py 7 -0.449354 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.050588D+00 Symmetry=ag + MO Center= -1.9D-18, 1.6D-18, -2.5D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959583 5 Kr dzz 18 -0.702458 5 Kr dxx + 21 -0.257125 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.050587D+00 Symmetry=b2g + MO Center= 4.0D-20, 5.2D-31, 3.6D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720674 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.050587D+00 Symmetry=b3g + MO Center= -3.6D-32, 3.8D-17, -2.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720674 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.050586D+00 Symmetry=b1g + MO Center= -2.9D-18, 3.8D-17, -3.7D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720674 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.050586D+00 Symmetry=ag + MO Center= -2.2D-19, 2.3D-17, 2.7D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959580 5 Kr dyy 18 -0.702466 5 Kr dxx + 23 -0.257113 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-7.772779D-01 Symmetry=ag + MO Center= -2.8D-12, 1.0D-10, -2.8D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.675772 5 Kr s 3 0.484839 5 Kr s + 5 -0.459732 5 Kr s 2 0.174834 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.036887D-01 Symmetry=b1u + MO Center= 1.6D-23, -1.1D-24, 2.8D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.872076 5 Kr pz 11 0.409384 5 Kr pz + 17 0.281555 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.036807D-01 Symmetry=b3u + MO Center= 2.8D-12, -1.1D-24, 1.6D-23, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.872090 5 Kr px 9 0.409388 5 Kr px + 15 0.281540 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.036728D-01 Symmetry=b2u + MO Center= 4.1D-23, -1.0D-10, 4.1D-23, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.872103 5 Kr py 10 0.409393 5 Kr py + 16 0.281525 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.892724D-01 Symmetry=b1u + MO Center= 4.9D-26, -3.5D-27, 6.0D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268904 5 Kr pz 14 -1.114554 5 Kr pz + 11 -0.368663 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.892952D-01 Symmetry=b3u + MO Center= 6.1D-15, -3.5D-27, 5.0D-26, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268907 5 Kr px 12 -1.114543 5 Kr px + 9 -0.368659 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.893180D-01 Symmetry=b2u + MO Center= 6.7D-24, -3.5D-12, 6.7D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.268911 5 Kr py 13 -1.114533 5 Kr py + 10 -0.368654 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.954214D-01 Symmetry=ag + MO Center= -7.4D-18, 1.6D-16, -7.4D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.516568 5 Kr s 4 1.905804 5 Kr s + 24 -0.693208 5 Kr dxx 27 -0.693240 5 Kr dyy + 29 -0.693175 5 Kr dzz 3 -0.303769 5 Kr s + 2 0.194561 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.976815D-01 Symmetry=ag + MO Center= 1.0D-17, -9.2D-18, 1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984371 5 Kr dzz 24 -0.720582 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.221508 5 Kr dzz + 18 0.162157 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.976824D-01 Symmetry=b2g + MO Center= 5.6D-21, 7.3D-28, -1.2D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765092 5 Kr dxz 20 -0.397198 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.976879D-01 Symmetry=b3g + MO Center= -5.1D-29, -2.1D-16, 1.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765092 5 Kr dyz 22 -0.397198 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.976933D-01 Symmetry=b1g + MO Center= 1.5D-17, -2.1D-16, -5.1D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765092 5 Kr dxy 19 -0.397198 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.976943D-01 Symmetry=ag + MO Center= 1.6D-18, -1.3D-16, -1.4D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984333 5 Kr dyy 24 -0.720609 5 Kr dxx + 29 -0.263790 5 Kr dzz 21 -0.221509 5 Kr dyy + 18 0.162154 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.761061D+00 Symmetry=ag + MO Center= 3.2D-18, -5.9D-17, 3.2D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.055943 5 Kr s 24 -1.977120 5 Kr dxx + 27 -1.977123 5 Kr dyy 29 -1.977118 5 Kr dzz + 3 -0.947715 5 Kr s 4 -0.502635 5 Kr s + 2 -0.160005 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.297876 -6.648938 -6.648938 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.297779 -6.648889 -6.648889 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.297973 -6.648987 -6.648987 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.304 0.289 16.135 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.0 + 2 2 0 0.82E-02 0.19E-02 1.0 + 3 3 1 0.67E-04 0.78E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.530985388201 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.592975692 a.u. 16.1357 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00010 XY -0.00001 XZ 0.00000 + Transition Moments YY 0.00011 YZ -0.01334 ZZ 0.00009 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70120 + Occ. 18 b2u --- Virt. 19 b1u 0.71296 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.530985388201 + Excitation energy = 0.592975691989 + Excited state energy = -2750.938009696211 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.304 0.289 16.135 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 1.0 + 2 2 0 0.65E-02 0.12E-01 1.0 + 3 3 0 0.11E-03 0.52E-04 1.0 + 4 4 1 0.33E-06 0.33E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.530985388201 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.568779051 a.u. 15.4773 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70611 + Occ. 18 b2u --- Virt. 19 b1u -0.70790 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.530985388201 + Excitation energy = 0.568779051236 + Excited state energy = -2750.962206336965 + + + Task times cpu: 9.2s wall: 9.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 16.5 + Time prior to 1st pass: 16.5 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664452 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2750.6824073975 -2.75D+03 6.70D-03 5.39D-01 17.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2750.6858163848 -3.41D-03 1.14D-03 1.09D-03 18.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2750.6877039062 -1.89D-03 1.25D-03 5.31D-04 18.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2750.6878119099 -1.08D-04 3.32D-04 1.75D-05 18.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2750.6878136809 -1.77D-06 1.55D-04 4.13D-06 19.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2750.6878146100 -9.29D-07 2.41D-05 1.17D-07 19.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2750.6878146434 -3.33D-08 1.21D-06 3.08D-10 20.3 + + + Total DFT energy = -2750.687814643352 + One electron energy = -3826.953199184047 + Coulomb energy = 1169.058618064055 + Exchange-Corr. energy = -92.793233523361 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059254 + + Total iterative time = 3.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.338820D+00 Symmetry=b3u + MO Center= 1.4D-13, 1.0D-25, -1.4D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090672 5 Kr px 6 -0.450006 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.338819D+00 Symmetry=b2u + MO Center= -2.6D-24, -3.5D-12, -2.6D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090672 5 Kr py 7 -0.450006 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.200523D+00 Symmetry=ag + MO Center= 1.0D-29, -1.0D-17, -1.9D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959956 5 Kr dzz 18 -0.702731 5 Kr dxx + 21 -0.257225 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.200523D+00 Symmetry=b2g + MO Center= 8.2D-25, 5.0D-29, 8.0D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721343 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.200522D+00 Symmetry=b3g + MO Center= -1.2D-38, -5.6D-26, 3.3D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721343 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.200521D+00 Symmetry=b1g + MO Center= 3.3D-18, -5.7D-26, -1.2D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721343 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.200521D+00 Symmetry=ag + MO Center= -1.1D-29, -1.4D-16, -5.6D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959953 5 Kr dyy 18 -0.702740 5 Kr dxx + 23 -0.257213 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.466892D-01 Symmetry=ag + MO Center= -2.5D-12, 6.6D-11, -2.6D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666567 5 Kr s 3 0.478824 5 Kr s + 5 -0.448337 5 Kr s 2 0.172190 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.432887D-01 Symmetry=b1u + MO Center= 6.9D-22, -4.8D-23, 2.2D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.874115 5 Kr pz 11 0.408724 5 Kr pz + 17 0.279233 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.432810D-01 Symmetry=b3u + MO Center= 2.2D-12, -4.8D-23, 6.8D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.874128 5 Kr px 9 0.408728 5 Kr px + 15 0.279218 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.432733D-01 Symmetry=b2u + MO Center= 9.6D-22, -5.7D-11, 9.6D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.874141 5 Kr py 10 0.408732 5 Kr py + 16 0.279203 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.228746D-01 Symmetry=b1u + MO Center= 1.9D-22, -1.3D-23, 4.8D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269415 5 Kr pz 14 -1.112954 5 Kr pz + 11 -0.366868 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.228968D-01 Symmetry=b3u + MO Center= 4.8D-13, -1.3D-23, 1.9D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.269419 5 Kr px 12 -1.112943 5 Kr px + 9 -0.366863 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.229191D-01 Symmetry=b2u + MO Center= 2.7D-22, -1.1D-11, 2.7D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.269422 5 Kr py 13 -1.112933 5 Kr py + 10 -0.366859 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.357440D-01 Symmetry=ag + MO Center= 1.2D-27, 1.4D-16, -7.9D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.547942 5 Kr s 4 1.903507 5 Kr s + 24 -0.709307 5 Kr dxx 27 -0.709340 5 Kr dyy + 29 -0.709274 5 Kr dzz 3 -0.309490 5 Kr s + 2 0.193071 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.387909D-01 Symmetry=ag + MO Center= -1.6D-28, -9.3D-18, -2.2D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984421 5 Kr dzz 24 -0.720618 5 Kr dxx + 27 -0.263735 5 Kr dyy 23 -0.219884 5 Kr dzz + 18 0.160968 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.387918D-01 Symmetry=b2g + MO Center= 1.8D-37, 2.5D-26, 3.6D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765181 5 Kr dxz 20 -0.394286 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.387973D-01 Symmetry=b3g + MO Center= -1.4D-39, 2.1D-28, 1.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765181 5 Kr dyz 22 -0.394286 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.388028D-01 Symmetry=b1g + MO Center= 1.5D-17, 2.1D-28, 1.2D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765181 5 Kr dxy 19 -0.394286 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.388037D-01 Symmetry=ag + MO Center= 3.5D-30, -1.3D-16, 1.4D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984382 5 Kr dyy 24 -0.720646 5 Kr dxx + 29 -0.263804 5 Kr dzz 21 -0.219885 5 Kr dyy + 18 0.160965 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.832476D+00 Symmetry=ag + MO Center= -2.1D-27, -5.7D-17, -5.3D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.030395 5 Kr s 24 -1.971720 5 Kr dxx + 27 -1.971722 5 Kr dyy 29 -1.971717 5 Kr dzz + 3 -0.944195 5 Kr s 4 -0.522361 5 Kr s + 2 -0.161930 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.278473 -6.639236 -6.639236 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.278378 -6.639189 -6.639189 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.278567 -6.639284 -6.639284 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.343 0.323 18.127 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 2.2 + 2 2 0 0.62E-02 0.25E-03 2.2 + 3 3 0 0.60E-02 0.16E-02 2.2 + 4 4 1 0.70E-04 0.70E-05 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2750.687814643352 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.606509940 a.u. 16.5040 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01352 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70109 + Occ. 18 b2u --- Virt. 19 b1u -0.71308 + + Target root = 1 + Target symmetry = none + Ground state energy = -2750.687814643352 + Excitation energy = 0.606509939843 + Excited state energy = -2750.081304703509 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.343 0.323 18.127 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 2.2 + 2 2 0 0.23E-01 0.12E-01 2.2 + 3 3 0 0.17E-02 0.63E-03 2.2 + 4 4 1 0.30E-04 0.84E-06 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2750.687814643352 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.582163275 a.u. 15.8415 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70608 + Occ. 18 b2u --- Virt. 19 b1u 0.70786 + + Target root = 1 + Target symmetry = none + Ground state energy = -2750.687814643352 + Excitation energy = 0.582163275037 + Excited state energy = -2750.105651368315 + + + Task times cpu: 21.9s wall: 22.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 38.5 + Time prior to 1st pass: 38.5 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664452 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2750.7089065922 -2.75D+03 6.67D-03 4.68D-01 39.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2750.7122528057 -3.35D-03 1.45D-03 1.32D-03 39.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2750.7141295223 -1.88D-03 1.35D-03 6.55D-04 40.4 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2750.7142584710 -1.29D-04 3.49D-04 1.68D-05 40.9 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2750.7142603589 -1.89D-06 1.58D-04 4.38D-06 41.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2750.7142613450 -9.86D-07 2.43D-05 1.19D-07 41.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2750.7142613788 -3.38D-08 1.23D-06 3.20D-10 42.2 + + + Total DFT energy = -2750.714261378793 + One electron energy = -3826.869243567980 + Coulomb energy = 1168.971964638522 + Exchange-Corr. energy = -92.816982449334 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059196 + + Total iterative time = 3.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.355812D+00 Symmetry=b3u + MO Center= -5.1D-17, 1.8D-31, 7.5D-30, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090680 5 Kr px 6 -0.450035 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.355811D+00 Symmetry=b2u + MO Center= 1.8D-29, 3.9D-15, 4.6D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090681 5 Kr py 7 -0.450035 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.209202D+00 Symmetry=ag + MO Center= 1.4D-31, 2.0D-18, -2.1D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959944 5 Kr dzz 18 -0.702721 5 Kr dxx + 21 -0.257222 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.209201D+00 Symmetry=b2g + MO Center= 7.0D-29, 8.7D-31, 8.0D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721321 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.209201D+00 Symmetry=b3g + MO Center= 4.6D-44, -4.1D-30, -2.6D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721321 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.209200D+00 Symmetry=b1g + MO Center= -2.6D-18, -5.1D-30, -3.0D-44, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721321 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.209200D+00 Symmetry=ag + MO Center= -2.1D-32, 2.8D-17, 4.8D-33, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959940 5 Kr dyy 18 -0.702731 5 Kr dxx + 23 -0.257209 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.520588D-01 Symmetry=ag + MO Center= -2.5D-12, 6.6D-11, -2.5D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.665597 5 Kr s 3 0.478623 5 Kr s + 5 -0.449164 5 Kr s 2 0.172002 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.462529D-01 Symmetry=b1u + MO Center= 1.0D-23, -7.1D-25, 2.5D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.873113 5 Kr pz 11 0.408380 5 Kr pz + 17 0.280376 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.462452D-01 Symmetry=b3u + MO Center= 2.5D-12, -7.1D-25, 1.0D-23, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.873126 5 Kr px 9 0.408385 5 Kr px + 15 0.280361 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.462376D-01 Symmetry=b2u + MO Center= 1.8D-23, -6.4D-11, 1.8D-23, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.873139 5 Kr py 10 0.408389 5 Kr py + 16 0.280346 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.244844D-01 Symmetry=b1u + MO Center= 2.4D-25, -1.7D-26, 1.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269164 5 Kr pz 14 -1.113740 5 Kr pz + 11 -0.367223 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.245066D-01 Symmetry=b3u + MO Center= 1.7D-14, -1.7D-26, 2.4D-25, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.269167 5 Kr px 12 -1.113730 5 Kr px + 9 -0.367218 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.245288D-01 Symmetry=b2u + MO Center= 1.7D-24, -1.4D-12, 1.7D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.269170 5 Kr py 13 -1.113720 5 Kr py + 10 -0.367213 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.374884D-01 Symmetry=ag + MO Center= -4.8D-26, 1.4D-16, 1.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.552845 5 Kr s 4 1.903087 5 Kr s + 24 -0.711820 5 Kr dxx 27 -0.711852 5 Kr dyy + 29 -0.711787 5 Kr dzz 3 -0.310249 5 Kr s + 2 0.192874 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.427354D-01 Symmetry=ag + MO Center= -5.0D-28, -8.7D-18, 7.5D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984419 5 Kr dzz 24 -0.720617 5 Kr dxx + 27 -0.263735 5 Kr dyy 23 -0.219939 5 Kr dzz + 18 0.161008 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.427363D-01 Symmetry=b2g + MO Center= 8.1D-37, -2.3D-27, 4.8D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765178 5 Kr dxz 20 -0.394384 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.427418D-01 Symmetry=b3g + MO Center= 1.8D-39, -1.8D-29, 1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765178 5 Kr dyz 22 -0.394384 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.427473D-01 Symmetry=b1g + MO Center= 1.5D-17, -1.9D-29, -2.4D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765178 5 Kr dxy 19 -0.394384 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.427482D-01 Symmetry=ag + MO Center= -9.8D-29, -1.2D-16, 8.6D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984381 5 Kr dyy 24 -0.720645 5 Kr dxx + 29 -0.263804 5 Kr dzz 21 -0.219940 5 Kr dyy + 18 0.161005 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.838062D+00 Symmetry=ag + MO Center= 1.7D-28, -5.6D-17, 2.0D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.026084 5 Kr s 24 -1.970868 5 Kr dxx + 27 -1.970871 5 Kr dyy 29 -1.970866 5 Kr dzz + 3 -0.943445 5 Kr s 4 -0.524980 5 Kr s + 2 -0.162181 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.294339 -6.647169 -6.647169 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.294244 -6.647122 -6.647122 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.294434 -6.647217 -6.647217 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.346 0.324 18.251 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 2.2 + 2 2 0 0.66E-02 0.26E-03 2.2 + 3 3 0 0.69E-02 0.17E-02 2.2 + 4 4 1 0.89E-04 0.89E-05 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2750.714261378793 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.606248767 a.u. 16.4969 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01284 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70140 + Occ. 18 b2u --- Virt. 19 b1u -0.71277 + + Target root = 1 + Target symmetry = none + Ground state energy = -2750.714261378793 + Excitation energy = 0.606248767352 + Excited state energy = -2750.108012611441 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.346 0.324 18.251 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 2.2 + 2 2 0 0.26E-01 0.11E-01 2.2 + 3 3 0 0.20E-02 0.79E-03 2.2 + 4 4 1 0.38E-04 0.12E-05 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2750.714261378793 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.582019491 a.u. 15.8376 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70607 + Occ. 18 b2u --- Virt. 19 b1u 0.70786 + + Target root = 1 + Target symmetry = none + Ground state energy = -2750.714261378793 + Excitation energy = 0.582019490606 + Excited state energy = -2750.132241888186 + + + Task times cpu: 21.7s wall: 21.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 60.2 + Time prior to 1st pass: 60.2 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664452 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.5600533590 -2.75D+03 9.86D-03 7.21D-01 61.0 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.5660960538 -6.04D-03 3.14D-03 3.88D-03 61.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.5662074109 -1.11D-04 1.77D-03 1.14D-03 61.4 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.5663496431 -1.42D-04 3.09D-04 3.55D-05 61.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.5663557292 -6.09D-06 1.53D-06 7.21D-10 61.8 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2751.5663557293 -1.43D-10 2.23D-09 9.50D-15 62.0 + + + Total DFT energy = -2751.566355729345 + One electron energy = -3826.714945700194 + Coulomb energy = 1168.805078283994 + Exchange-Corr. energy = -93.656488313146 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059283 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.096854D+00 Symmetry=b3u + MO Center= 8.0D-13, 8.7D-25, -1.2D-23, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089816 5 Kr px 6 -0.449343 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.096853D+00 Symmetry=b2u + MO Center= -2.4D-23, -2.2D-11, -2.4D-23, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.089816 5 Kr py 7 -0.449343 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.051978D+00 Symmetry=ag + MO Center= -5.8D-29, 1.1D-27, 2.2D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959584 5 Kr dzz 18 -0.702460 5 Kr dxx + 21 -0.257125 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.051978D+00 Symmetry=b2g + MO Center= 2.0D-24, 2.7D-34, 1.9D-24, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720677 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.051977D+00 Symmetry=b3g + MO Center= -6.3D-38, -1.4D-25, 2.7D-24, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720677 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.051976D+00 Symmetry=b1g + MO Center= 2.7D-24, -1.4D-25, -6.3D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720677 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.051976D+00 Symmetry=ag + MO Center= 2.4D-29, 1.4D-27, 3.9D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959582 5 Kr dyy 18 -0.702468 5 Kr dxx + 23 -0.257114 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-7.780265D-01 Symmetry=ag + MO Center= 6.8D-28, -1.4D-26, 6.8D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.676599 5 Kr s 3 0.485017 5 Kr s + 5 -0.459663 5 Kr s 2 0.174964 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.042943D-01 Symmetry=b1u + MO Center= 6.8D-22, -4.7D-23, -3.8D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.871451 5 Kr pz 11 0.409192 5 Kr pz + 17 0.282267 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.042863D-01 Symmetry=b3u + MO Center= -3.7D-13, -4.7D-23, 6.8D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.871465 5 Kr px 9 0.409196 5 Kr px + 15 0.282251 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.042783D-01 Symmetry=b2u + MO Center= 9.5D-22, 7.5D-12, 9.5D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.871478 5 Kr py 10 0.409201 5 Kr py + 16 0.282236 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.858012D-01 Symmetry=b1u + MO Center= 1.9D-22, -1.3D-23, 4.8D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268746 5 Kr pz 14 -1.115043 5 Kr pz + 11 -0.368905 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.858237D-01 Symmetry=b3u + MO Center= 4.8D-13, -1.3D-23, 1.9D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268749 5 Kr px 12 -1.115032 5 Kr px + 9 -0.368900 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.858463D-01 Symmetry=b2u + MO Center= 2.7D-22, -9.7D-12, 2.7D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.268753 5 Kr py 13 -1.115022 5 Kr py + 10 -0.368895 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.948196D-01 Symmetry=ag + MO Center= 2.2D-27, 8.5D-26, 3.1D-27, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.517527 5 Kr s 4 1.905410 5 Kr s + 24 -0.693605 5 Kr dxx 27 -0.693638 5 Kr dyy + 29 -0.693573 5 Kr dzz 3 -0.303866 5 Kr s + 2 0.194443 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.975410D-01 Symmetry=ag + MO Center= -2.6D-28, 2.5D-27, 2.1D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984371 5 Kr dzz 24 -0.720582 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.221500 5 Kr dzz + 18 0.162151 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.975420D-01 Symmetry=b2g + MO Center= 3.9D-37, 1.4D-37, 6.1D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.975474D-01 Symmetry=b3g + MO Center= -1.7D-39, -5.3D-38, 6.1D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765092 5 Kr dyz 22 -0.397183 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.975529D-01 Symmetry=b1g + MO Center= 1.2D-36, -4.5D-38, -3.7D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765092 5 Kr dxy 19 -0.397183 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.975539D-01 Symmetry=ag + MO Center= 1.9D-28, -3.1D-27, 8.1D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984333 5 Kr dyy 24 -0.720609 5 Kr dxx + 29 -0.263790 5 Kr dzz 21 -0.221500 5 Kr dyy + 18 0.162148 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.759768D+00 Symmetry=ag + MO Center= -4.2D-27, 5.0D-26, -1.4D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.055180 5 Kr s 24 -1.977008 5 Kr dxx + 27 -1.977010 5 Kr dyy 29 -1.977005 5 Kr dzz + 3 -0.947394 5 Kr s 4 -0.502831 5 Kr s + 2 -0.160021 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.305527 -6.652764 -6.652764 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.305430 -6.652715 -6.652715 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.305624 -6.652812 -6.652812 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.304 0.286 16.057 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.0 + 2 2 0 0.84E-02 0.31E-02 1.0 + 3 3 1 0.72E-04 0.82E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.566355729345 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.590109866 a.u. 16.0577 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00017 XY -0.00002 XZ 0.00000 + Transition Moments YY 0.00019 YZ -0.00793 ZZ 0.00016 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70359 + Occ. 18 b2u --- Virt. 19 b1u 0.71061 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.566355729345 + Excitation energy = 0.590109865954 + Excited state energy = -2750.976245863391 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.304 0.286 16.057 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 1.0 + 2 2 0 0.64E-02 0.11E-01 1.0 + 3 3 0 0.11E-03 0.51E-04 1.0 + 4 4 1 0.32E-06 0.32E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.566355729345 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.568337950 a.u. 15.4653 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70602 + Occ. 18 b2u --- Virt. 19 b1u -0.70800 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.566355729345 + Excitation energy = 0.568337949711 + Excited state energy = -2750.998017779634 + + + Task times cpu: 9.3s wall: 9.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 69.5 + Time prior to 1st pass: 69.5 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664452 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.4852443374 -2.75D+03 1.02D-02 7.43D-01 70.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.4913997150 -6.16D-03 3.62D-03 4.41D-03 70.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.4915184187 -1.19D-04 2.02D-03 1.51D-03 70.7 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.4917135784 -1.95D-04 3.20D-04 3.75D-05 70.9 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.4917200835 -6.51D-06 1.72D-06 9.35D-10 71.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2751.4917200837 -1.80D-10 6.97D-09 2.20D-14 71.4 + + + Total DFT energy = -2751.491720083696 + One electron energy = -3826.659612028542 + Coulomb energy = 1168.747434355198 + Exchange-Corr. energy = -93.579542410352 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059231 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.097927D+00 Symmetry=b3u + MO Center= 1.7D-13, 1.3D-25, -1.8D-24, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089799 5 Kr px 6 -0.449345 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.097926D+00 Symmetry=b2u + MO Center= -2.5D-24, -3.5D-12, -2.5D-24, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.089799 5 Kr py 7 -0.449345 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.053323D+00 Symmetry=ag + MO Center= 3.7D-30, -8.7D-18, -1.4D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959586 5 Kr dzz 18 -0.702456 5 Kr dxx + 21 -0.257129 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.053323D+00 Symmetry=b2g + MO Center= 8.5D-25, 4.8D-29, 8.3D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720677 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.053322D+00 Symmetry=b3g + MO Center= -1.2D-38, -5.8D-26, 3.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720677 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.053321D+00 Symmetry=b1g + MO Center= 3.2D-18, -5.9D-26, -1.2D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720677 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.053321D+00 Symmetry=ag + MO Center= -1.0D-29, -1.2D-16, 2.7D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959580 5 Kr dyy 18 -0.702471 5 Kr dxx + 23 -0.257110 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-7.787993D-01 Symmetry=ag + MO Center= 3.9D-28, -6.6D-17, 3.9D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677478 5 Kr s 3 0.485277 5 Kr s + 5 -0.459475 5 Kr s 2 0.175103 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.049448D-01 Symmetry=b1u + MO Center= 5.8D-22, -4.0D-23, -3.5D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.870462 5 Kr pz 11 0.408890 5 Kr pz + 17 0.283392 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.049369D-01 Symmetry=b3u + MO Center= -3.5D-13, -4.0D-23, 5.7D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.870475 5 Kr px 9 0.408894 5 Kr px + 15 0.283377 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.049289D-01 Symmetry=b2u + MO Center= 8.1D-22, 7.0D-12, 8.0D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.870488 5 Kr py 10 0.408899 5 Kr py + 16 0.283362 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.813242D-01 Symmetry=b1u + MO Center= 1.6D-22, -1.1D-23, 4.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268495 5 Kr pz 14 -1.115815 5 Kr pz + 11 -0.369289 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.813465D-01 Symmetry=b3u + MO Center= 4.4D-13, -1.1D-23, 1.6D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268498 5 Kr px 12 -1.115805 5 Kr px + 9 -0.369284 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.813688D-01 Symmetry=b2u + MO Center= 2.3D-22, -8.9D-12, 2.2D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.268502 5 Kr py 13 -1.115795 5 Kr py + 10 -0.369279 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.939137D-01 Symmetry=ag + MO Center= 3.4D-27, 1.2D-16, -6.3D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.520480 5 Kr s 4 1.904674 5 Kr s + 24 -0.694979 5 Kr dxx 27 -0.695012 5 Kr dyy + 29 -0.694947 5 Kr dzz 3 -0.304115 5 Kr s + 2 0.194205 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.974353D-01 Symmetry=ag + MO Center= -3.4D-29, -8.2D-18, 4.1D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984371 5 Kr dzz 24 -0.720582 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.221499 5 Kr dzz + 18 0.162151 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.974363D-01 Symmetry=b2g + MO Center= 8.3D-38, 1.6D-26, 4.5D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765092 5 Kr dxz 20 -0.397183 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.974417D-01 Symmetry=b3g + MO Center= -6.0D-39, 1.4D-28, 1.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765092 5 Kr dyz 22 -0.397183 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.974472D-01 Symmetry=b1g + MO Center= 1.3D-17, 1.3D-28, 5.1D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765092 5 Kr dxy 19 -0.397182 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.974482D-01 Symmetry=ag + MO Center= 2.2D-29, -1.1D-16, -1.1D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984333 5 Kr dyy 24 -0.720610 5 Kr dxx + 29 -0.263790 5 Kr dzz 21 -0.221500 5 Kr dyy + 18 0.162147 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.757822D+00 Symmetry=ag + MO Center= -1.2D-27, -5.5D-17, -3.3D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052747 5 Kr s 24 -1.976568 5 Kr dxx + 27 -1.976570 5 Kr dyy 29 -1.976565 5 Kr dzz + 3 -0.946920 5 Kr s 4 -0.503933 5 Kr s + 2 -0.160145 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.318308 -6.659154 -6.659154 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.318211 -6.659105 -6.659105 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.318405 -6.659202 -6.659202 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.305 0.281 15.953 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.0 + 2 2 0 0.87E-02 0.45E-02 1.0 + 3 3 1 0.77E-04 0.86E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.491720083696 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.586283264 a.u. 15.9536 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00024 XY -0.00004 XZ 0.00000 + Transition Moments YY 0.00026 YZ -0.00539 ZZ 0.00023 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70471 + Occ. 18 b2u --- Virt. 19 b1u 0.70950 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.491720083696 + Excitation energy = 0.586283263679 + Excited state energy = -2750.905436820017 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.305 0.281 15.953 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 1.0 + 2 2 0 0.63E-02 0.95E-02 1.0 + 3 3 0 0.10E-03 0.48E-04 1.0 + 4 4 1 0.32E-06 0.31E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.491720083696 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.567281239 a.u. 15.4365 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70588 + Occ. 18 b2u --- Virt. 19 b1u -0.70815 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.491720083696 + Excitation energy = 0.567281239422 + Excited state energy = -2750.924438844275 + + + Task times cpu: 9.3s wall: 9.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 78.4 + Time prior to 1st pass: 78.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799348 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2746.7703448149 -2.75D+03 1.14D-02 3.05D+00 78.8 + d= 0,ls=0.0,diis 2 -2746.7799282018 -9.58D-03 1.90D-03 2.16D-03 79.2 + d= 0,ls=0.0,diis 3 -2746.7800353801 -1.07D-04 4.16D-04 1.20D-04 79.6 + d= 0,ls=0.0,diis 4 -2746.7800465080 -1.11D-05 5.18D-05 9.43D-07 79.9 + d= 0,ls=0.0,diis 5 -2746.7800465956 -8.75D-08 3.83D-06 1.71D-09 80.3 + + + Total DFT energy = -2746.780046595587 + One electron energy = -3826.518192504395 + Coulomb energy = 1168.586244427816 + Exchange-Corr. energy = -88.848098519008 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000060198 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.345568D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.088518 5 Kr px 6 -0.449670 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.345567D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.088518 5 Kr py 7 -0.449670 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.304191D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959176 5 Kr dzz 18 -0.702162 5 Kr dxx + 21 -0.257015 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.304190D+00 Symmetry=b2g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719946 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.304190D+00 Symmetry=b3g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719946 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.304189D+00 Symmetry=b1g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719946 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.304189D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959174 5 Kr dyy 18 -0.702168 5 Kr dxx + 23 -0.257006 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.037592D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635023 5 Kr s 5 -0.511486 5 Kr s + 3 0.495646 5 Kr s 2 0.171283 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.859891D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.881817 5 Kr pz 11 0.414814 5 Kr pz + 17 0.270411 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.859820D-01 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.881829 5 Kr px 9 0.414818 5 Kr px + 15 0.270397 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.859749D-01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.881841 5 Kr py 10 0.414822 5 Kr py + 16 0.270382 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.161605D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271326 5 Kr pz 14 -1.106858 5 Kr pz + 11 -0.366403 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.161825D-01 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271329 5 Kr px 12 -1.106848 5 Kr px + 9 -0.366398 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.162045D-01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271332 5 Kr py 13 -1.106839 5 Kr py + 10 -0.366393 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.334397D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.583395 5 Kr s 4 1.906817 5 Kr s + 24 -0.730731 5 Kr dxx 27 -0.730759 5 Kr dyy + 29 -0.730704 5 Kr dzz 3 -0.302984 5 Kr s + 2 0.194311 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.710409D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984312 5 Kr dzz 24 -0.720542 5 Kr dxx + 27 -0.263711 5 Kr dyy 23 -0.223259 5 Kr dzz + 18 0.163439 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.710418D-01 Symmetry=b2g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.764990 5 Kr dxz 20 -0.400337 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.710472D-01 Symmetry=b3g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.764990 5 Kr dyz 22 -0.400337 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.710526D-01 Symmetry=b1g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.764990 5 Kr dxy 19 -0.400337 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.710535D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984278 5 Kr dyy 24 -0.720566 5 Kr dxx + 29 -0.263771 5 Kr dzz 21 -0.223259 5 Kr dyy + 18 0.163435 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.962445D+00 Symmetry=ag + MO Center= -1.3D-27, -1.1D-26, 4.6D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.992425 5 Kr s 24 -1.964301 5 Kr dxx + 27 -1.964303 5 Kr dyy 29 -1.964299 5 Kr dzz + 3 -0.942942 5 Kr s 4 -0.541657 5 Kr s + 2 -0.166276 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.226230 -6.613115 -6.613115 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.226140 -6.613070 -6.613070 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.226320 -6.613160 -6.613160 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26213782 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.486 0.416 24.548 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 1.0 + 2 2 0 0.64E-02 0.29E-03 1.0 + 3 3 0 0.66E-01 0.18E-02 1.0 + 4 4 0 0.30E-02 0.13E-02 1.0 + 5 5 0 0.12E-03 0.95E-06 1.0 + 6 6 1 0.71E-05 0.78E-09 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2746.780046595587 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.625697391 a.u. 17.0261 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00734 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70379 + Occ. 18 b2u --- Virt. 19 b1u -0.71041 + + Target root = 1 + Target symmetry = none + Ground state energy = -2746.780046595587 + Excitation energy = 0.625697391307 + Excited state energy = -2746.154349204279 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.486 0.416 24.548 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 1.0 + 2 2 0 0.61E-01 0.49E-02 1.0 + 3 3 0 0.23E-01 0.53E-02 1.0 + 4 4 0 0.15E-02 0.24E-03 1.0 + 5 5 1 0.63E-04 0.28E-06 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2746.780046595587 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.605002737 a.u. 16.4630 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70600 + Occ. 18 b2u --- Virt. 19 b1u 0.70809 + + Target root = 1 + Target symmetry = none + Ground state energy = -2746.780046595587 + Excitation energy = 0.605002736748 + Excited state energy = -2746.175043858838 + + + Task times cpu: 12.8s wall: 12.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 91.3 + Time prior to 1st pass: 91.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799348 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.3395211364 -2.75D+03 7.39D-03 4.87D-01 91.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.3433451756 -3.82D-03 1.41D-03 1.28D-03 92.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.3434140981 -6.89D-05 4.96D-04 1.22D-04 92.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.3434276607 -1.36D-05 6.03D-05 2.14D-06 93.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.3434279190 -2.58D-07 3.08D-06 1.80D-09 93.7 + + + Total DFT energy = -2751.343427919046 + One electron energy = -3826.927288838166 + Coulomb energy = 1169.031285155681 + Exchange-Corr. energy = -93.447424236561 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059344 + + Total iterative time = 2.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.422808D+00 Symmetry=b3u + MO Center= -1.6D-17, -2.5D-30, 2.6D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090411 5 Kr px 6 -0.449790 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.422807D+00 Symmetry=b2u + MO Center= -5.5D-30, -7.2D-16, 2.4D-30, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090411 5 Kr py 7 -0.449790 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.285636D+00 Symmetry=ag + MO Center= -7.4D-19, 5.9D-17, -1.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959845 5 Kr dzz 18 -0.702650 5 Kr dxx + 21 -0.257194 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.285636D+00 Symmetry=b2g + MO Center= 2.6D-20, 1.1D-29, 4.2D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721144 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.285635D+00 Symmetry=b3g + MO Center= -2.6D-32, 1.5D-17, -1.1D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721144 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.285634D+00 Symmetry=b1g + MO Center= -1.1D-16, 1.4D-17, 5.9D-33, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721144 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.285634D+00 Symmetry=ag + MO Center= -1.1D-19, 8.2D-16, 8.1D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959842 5 Kr dyy 18 -0.702658 5 Kr dxx + 23 -0.257184 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.360201D-01 Symmetry=ag + MO Center= -1.2D-10, 3.9D-09, -1.2D-10, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.655876 5 Kr s 3 0.484980 5 Kr s + 5 -0.481300 5 Kr s 2 0.171543 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.135527D-01 Symmetry=b1u + MO Center= 2.9D-20, -2.0D-21, 1.2D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.875671 5 Kr pz 11 0.409675 5 Kr pz + 17 0.277457 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.135453D-01 Symmetry=b3u + MO Center= 1.2D-10, -2.0D-21, 2.9D-20, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.875684 5 Kr px 9 0.409679 5 Kr px + 15 0.277443 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.135378D-01 Symmetry=b2u + MO Center= 6.4D-20, -3.7D-09, 6.4D-20, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.875696 5 Kr py 10 0.409683 5 Kr py + 16 0.277428 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.687088D-01 Symmetry=b1u + MO Center= 4.4D-22, -3.1D-23, 5.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269805 5 Kr pz 14 -1.111731 5 Kr pz + 11 -0.366590 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.687310D-01 Symmetry=b3u + MO Center= 5.4D-13, -3.1D-23, 4.4D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.269808 5 Kr px 12 -1.111721 5 Kr px + 9 -0.366585 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.687532D-01 Symmetry=b2u + MO Center= 8.5D-21, -1.5D-10, 8.5D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.269812 5 Kr py 13 -1.111711 5 Kr py + 10 -0.366580 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.785010D-01 Symmetry=ag + MO Center= -2.9D-18, 6.5D-15, -2.9D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.561219 5 Kr s 4 1.905087 5 Kr s + 24 -0.717296 5 Kr dxx 27 -0.717326 5 Kr dyy + 29 -0.717267 5 Kr dzz 3 -0.308151 5 Kr s + 2 0.193340 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.024700D-01 Symmetry=ag + MO Center= 4.2D-18, -3.7D-16, 5.4D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984405 5 Kr dzz 24 -0.720609 5 Kr dxx + 27 -0.263734 5 Kr dyy 23 -0.220369 5 Kr dzz + 18 0.161323 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.024709D-01 Symmetry=b2g + MO Center= -6.9D-21, 7.8D-25, 1.1D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765155 5 Kr dxz 20 -0.395156 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.024764D-01 Symmetry=b3g + MO Center= -5.4D-28, -8.3D-17, 6.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765155 5 Kr dyz 22 -0.395156 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.024818D-01 Symmetry=b1g + MO Center= 6.1D-16, -8.3D-17, -5.4D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765155 5 Kr dxy 19 -0.395155 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.024827D-01 Symmetry=ag + MO Center= 6.5D-19, -5.1D-15, -5.6D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984369 5 Kr dyy 24 -0.720634 5 Kr dxx + 29 -0.263797 5 Kr dzz 21 -0.220370 5 Kr dyy + 18 0.161320 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.892801D+00 Symmetry=ag + MO Center= 1.3D-18, -2.4D-15, 1.3D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.015598 5 Kr s 24 -1.969248 5 Kr dxx + 27 -1.969250 5 Kr dyy 29 -1.969246 5 Kr dzz + 3 -0.939229 5 Kr s 4 -0.528777 5 Kr s + 2 -0.162768 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.274133 -6.637066 -6.637066 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.274040 -6.637020 -6.637020 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.274226 -6.637113 -6.637113 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26213782 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.414 0.369 21.286 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.1 + 2 2 0 0.51E-02 0.20E-03 1.1 + 3 3 0 0.44E-01 0.18E-02 1.1 + 4 4 0 0.12E-02 0.41E-03 1.1 + 5 5 1 0.30E-04 0.17E-06 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.343427919046 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.611933988 a.u. 16.6516 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01046 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70244 + Occ. 18 b2u --- Virt. 19 b1u -0.71175 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.343427919046 + Excitation energy = 0.611933987610 + Excited state energy = -2750.731493931436 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.414 0.369 21.286 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 1.1 + 2 2 0 0.51E-01 0.76E-02 1.1 + 3 3 0 0.11E-01 0.40E-02 1.1 + 4 4 0 0.35E-03 0.36E-04 1.1 + 5 5 1 0.70E-05 0.17E-07 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.343427919046 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.588771218 a.u. 16.0213 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70605 + Occ. 18 b2u --- Virt. 19 b1u -0.70793 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.343427919046 + Excitation energy = 0.588771217775 + Excited state energy = -2750.754656701271 + + + Task times cpu: 13.9s wall: 13.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 105.1 + Time prior to 1st pass: 105.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799348 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2748.9879742211 -2.75D+03 5.55D-03 7.55D-01 105.5 + d= 0,ls=0.0,diis 2 -2748.9902744164 -2.30D-03 9.01D-04 4.83D-04 105.9 + d= 0,ls=0.0,diis 3 -2748.9903062652 -3.18D-05 2.11D-04 2.76D-05 106.2 + d= 0,ls=0.0,diis 4 -2748.9903091319 -2.87D-06 1.99D-05 3.15D-07 106.6 + d= 0,ls=0.0,diis 5 -2748.9903091609 -2.90D-08 1.80D-06 5.56D-10 107.0 + + + Total DFT energy = -2748.990309160884 + One electron energy = -3827.082214469746 + Coulomb energy = 1169.195510419591 + Exchange-Corr. energy = -91.103605110729 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059287 + + Total iterative time = 1.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.804070D+00 Symmetry=b3u + MO Center= 5.8D-15, 4.0D-28, -5.7D-27, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091089 5 Kr px 6 -0.450681 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.804069D+00 Symmetry=b2u + MO Center= 1.4D-26, 2.1D-13, 1.4D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091089 5 Kr py 7 -0.450681 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.527289D+00 Symmetry=ag + MO Center= -1.2D-30, 6.7D-30, 8.5D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960250 5 Kr dzz 18 -0.702947 5 Kr dxx + 21 -0.257302 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.527289D+00 Symmetry=b2g + MO Center= 6.1D-27, 7.4D-38, 5.5D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721870 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.527288D+00 Symmetry=b3g + MO Center= -1.4D-41, -4.2D-28, 7.3D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721870 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.527287D+00 Symmetry=b1g + MO Center= 7.5D-27, -3.9D-28, -1.6D-41, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721870 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.527287D+00 Symmetry=ag + MO Center= 1.2D-30, 4.8D-29, 5.1D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960247 5 Kr dyy 18 -0.702954 5 Kr dxx + 23 -0.257293 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.052225D+00 Symmetry=ag + MO Center= -2.1D-11, 4.3D-10, -2.1D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644695 5 Kr s 3 0.484871 5 Kr s + 5 -0.477140 5 Kr s 2 0.168616 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.837841D-01 Symmetry=b1u + MO Center= 1.4D-21, -9.5D-23, 2.1D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.877049 5 Kr pz 11 0.409035 5 Kr pz + 17 0.275882 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.837770D-01 Symmetry=b3u + MO Center= 2.1D-11, -9.5D-23, 1.4D-21, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.877062 5 Kr px 9 0.409039 5 Kr px + 15 0.275868 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.837700D-01 Symmetry=b2u + MO Center= 1.9D-21, -4.2D-10, 1.9D-21, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.877074 5 Kr py 10 0.409043 5 Kr py + 16 0.275854 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.180990D-01 Symmetry=b1u + MO Center= 7.8D-23, -5.5D-24, 4.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.270147 5 Kr pz 14 -1.110640 5 Kr pz + 11 -0.365248 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.181209D-01 Symmetry=b3u + MO Center= 4.0D-13, -5.5D-24, 7.8D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.270150 5 Kr px 12 -1.110631 5 Kr px + 9 -0.365243 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.181428D-01 Symmetry=b2u + MO Center= 1.2D-22, -8.5D-12, 1.2D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270153 5 Kr py 13 -1.110621 5 Kr py + 10 -0.365238 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.288322D-01 Symmetry=ag + MO Center= -2.5D-26, 5.4D-25, -1.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.602813 5 Kr s 4 1.901087 5 Kr s + 24 -0.738802 5 Kr dxx 27 -0.738830 5 Kr dyy + 29 -0.738774 5 Kr dzz 3 -0.314057 5 Kr s + 2 0.191334 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.689867D-01 Symmetry=ag + MO Center= -1.9D-27, -1.0D-26, -2.2D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984456 5 Kr dzz 24 -0.720647 5 Kr dxx + 27 -0.263749 5 Kr dyy 23 -0.218597 5 Kr dzz + 18 0.160026 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.689877D-01 Symmetry=b2g + MO Center= 2.1D-37, 7.2D-38, -5.2D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765248 5 Kr dxz 20 -0.391978 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.689931D-01 Symmetry=b3g + MO Center= -3.6D-38, 9.5D-39, 2.1D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765248 5 Kr dyz 22 -0.391978 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.689985D-01 Symmetry=b1g + MO Center= -1.3D-38, 5.1D-38, 3.6D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765248 5 Kr dxy 19 -0.391978 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.689994D-01 Symmetry=ag + MO Center= -2.0D-27, -3.4D-26, -6.2D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984422 5 Kr dyy 24 -0.720672 5 Kr dxx + 29 -0.263810 5 Kr dzz 21 -0.218598 5 Kr dyy + 18 0.160023 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.998652D+00 Symmetry=ag + MO Center= 6.7D-27, -3.7D-28, 2.3D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.979258 5 Kr s 24 -1.961449 5 Kr dxx + 27 -1.961451 5 Kr dyy 29 -1.961447 5 Kr dzz + 3 -0.936782 5 Kr s 4 -0.552190 5 Kr s + 2 -0.164961 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.265701 -6.632851 -6.632851 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.265611 -6.632805 -6.632805 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.265791 -6.632896 -6.632896 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26213782 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.484 0.418 24.541 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 0.9 + 2 2 0 0.65E-02 0.14E-03 0.9 + 3 3 0 0.49E-01 0.65E-03 0.9 + 4 4 0 0.51E-02 0.16E-02 0.9 + 5 5 0 0.21E-03 0.41E-05 0.9 + 6 6 1 0.12E-04 0.32E-08 0.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2748.990309160884 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.631633614 a.u. 17.1876 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01020 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70252 + Occ. 18 b2u --- Virt. 19 b1u -0.71166 + + Target root = 1 + Target symmetry = none + Ground state energy = -2748.990309160884 + Excitation energy = 0.631633614145 + Excited state energy = -2748.358675546739 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.484 0.418 24.541 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.9 + 2 2 0 0.56E-01 0.45E-02 0.9 + 3 3 0 0.33E-01 0.69E-02 0.9 + 4 4 0 0.18E-02 0.29E-03 0.9 + 5 5 1 0.59E-04 0.57E-06 0.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2748.990309160884 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.608476009 a.u. 16.5575 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70601 + Occ. 18 b2u --- Virt. 19 b1u -0.70789 + + Target root = 1 + Target symmetry = none + Ground state energy = -2748.990309160884 + Excitation energy = 0.608476008599 + Excited state energy = -2748.381833152286 + + + Task times cpu: 12.1s wall: 12.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 117.7 + Time prior to 1st pass: 117.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.7723233625 -2.75D+03 9.18D-03 8.11D-01 118.4 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.7781557136 -5.83D-03 1.38D-03 2.05D-03 119.0 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.7782662589 -1.11D-04 7.64D-04 2.11D-04 119.7 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.7782847823 -1.85D-05 2.25D-04 2.03D-05 120.4 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.7782880242 -3.24D-06 1.20D-06 3.55D-10 121.0 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2751.7782880242 -7.00D-11 5.47D-08 1.21D-12 121.7 + + + Total DFT energy = -2751.778288024243 + One electron energy = -3827.020563913007 + Coulomb energy = 1169.122521678077 + Exchange-Corr. energy = -93.880245789313 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059521 + + Total iterative time = 4.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.097735D+00 Symmetry=b3u + MO Center= 8.9D-17, 1.1D-30, -3.6D-30, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089865 5 Kr px 6 -0.449324 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.097733D+00 Symmetry=b2u + MO Center= 5.7D-31, 8.4D-16, 3.8D-29, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.089865 5 Kr py 7 -0.449324 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.055745D+00 Symmetry=ag + MO Center= -2.2D-18, 2.3D-18, 3.2D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959645 5 Kr dzz 18 -0.702499 5 Kr dxx + 21 -0.257146 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.055745D+00 Symmetry=b2g + MO Center= 1.2D-28, 1.5D-30, -4.9D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720783 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.055745D+00 Symmetry=b3g + MO Center= -1.9D-31, -7.0D-30, -3.3D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720783 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.055744D+00 Symmetry=b1g + MO Center= -3.3D-18, 4.9D-17, 7.9D-44, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720783 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.055744D+00 Symmetry=ag + MO Center= -2.7D-19, 3.2D-17, -4.7D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959639 5 Kr dyy 18 -0.702515 5 Kr dxx + 23 -0.257124 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-7.777266D-01 Symmetry=ag + MO Center= -2.8D-12, 1.9D-10, -2.8D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.675313 5 Kr s 3 0.484519 5 Kr s + 5 -0.458879 5 Kr s 2 0.174829 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.042141D-01 Symmetry=b1u + MO Center= 2.1D-23, -1.5D-24, 2.8D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.875875 5 Kr pz 11 0.410578 5 Kr pz + 17 0.277224 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.042062D-01 Symmetry=b3u + MO Center= 2.8D-12, -1.5D-24, 2.1D-23, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.875888 5 Kr px 9 0.410582 5 Kr px + 15 0.277208 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.041983D-01 Symmetry=b2u + MO Center= 9.2D-23, -1.8D-10, 9.2D-23, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.875901 5 Kr py 10 0.410586 5 Kr py + 16 0.277193 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.969852D-01 Symmetry=b1u + MO Center= -8.5D-25, 5.9D-26, -2.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269857 5 Kr pz 14 -1.111571 5 Kr pz + 11 -0.367217 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.970084D-01 Symmetry=b3u + MO Center= -2.1D-14, 5.9D-26, -8.5D-25, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.269861 5 Kr px 12 -1.111561 5 Kr px + 9 -0.367213 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.970316D-01 Symmetry=b2u + MO Center= 2.2D-23, -9.5D-12, 2.2D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.269864 5 Kr py 13 -1.111550 5 Kr py + 10 -0.367208 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.976444D-01 Symmetry=ag + MO Center= -8.5D-18, 2.1D-16, 2.0D-27, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.505744 5 Kr s 4 1.907534 5 Kr s + 24 -0.687926 5 Kr dxx 27 -0.687959 5 Kr dyy + 29 -0.687892 5 Kr dzz 3 -0.302454 5 Kr s + 2 0.195205 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.960694D-01 Symmetry=ag + MO Center= 1.2D-17, -1.0D-17, 1.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984379 5 Kr dzz 24 -0.720588 5 Kr dxx + 27 -0.263725 5 Kr dyy 23 -0.221245 5 Kr dzz + 18 0.161964 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.960703D-01 Symmetry=b2g + MO Center= 7.9D-32, 1.3D-27, -9.2D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765106 5 Kr dxz 20 -0.396726 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.960758D-01 Symmetry=b3g + MO Center= -9.6D-29, 1.1D-29, 1.8D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765106 5 Kr dyz 22 -0.396726 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.960812D-01 Symmetry=b1g + MO Center= 1.8D-17, -2.4D-16, -6.8D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765106 5 Kr dxy 19 -0.396726 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.960822D-01 Symmetry=ag + MO Center= 1.9D-18, -1.5D-16, -1.3D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984341 5 Kr dyy 24 -0.720616 5 Kr dxx + 29 -0.263792 5 Kr dzz 21 -0.221246 5 Kr dyy + 18 0.161961 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.762211D+00 Symmetry=ag + MO Center= 3.7D-18, -6.1D-17, 1.9D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.065265 5 Kr s 24 -1.978948 5 Kr dxx + 27 -1.978950 5 Kr dyy 29 -1.978945 5 Kr dzz + 3 -0.948483 5 Kr s 4 -0.498005 5 Kr s + 2 -0.159671 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.244008 -6.622004 -6.622004 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.243912 -6.621956 -6.621956 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.244104 -6.622052 -6.622052 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.304 0.297 16.359 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.0 + 2 2 0 0.61E-02 0.78E-03 1.0 + 3 3 0 0.13E-03 0.45E-04 1.0 + 4 4 0 0.13E-03 0.18E-09 1.0 + 5 5 1 0.18E-05 0.36E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.778288024243 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.599781933 a.u. 16.3209 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00000 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.60182 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.69175 + Occ. 18 b2u --- Virt. 19 b1u -0.72187 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.778288024243 + Excitation energy = 0.599781932970 + Excited state energy = -2751.178506091273 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.304 0.297 16.359 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 1.0 + 2 2 0 0.66E-02 0.15E-01 1.0 + 3 3 0 0.11E-03 0.52E-04 1.0 + 4 4 1 0.31E-06 0.32E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.778288024243 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.572130713 a.u. 15.5685 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70626 + Occ. 18 b2u --- Virt. 19 b1u 0.70776 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.778288024243 + Excitation energy = 0.572130712764 + Excited state energy = -2751.206157311479 + + + Task times cpu: 13.4s wall: 13.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 131.1 + Time prior to 1st pass: 131.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.0772023808 -2.75D+03 1.03D-02 7.43D-01 131.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.0832178040 -6.02D-03 4.29D-03 5.41D-03 132.5 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.0833700371 -1.52D-04 2.33D-03 2.05D-03 133.1 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.0836437171 -2.74D-04 3.13D-04 3.53D-05 133.8 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.0836499047 -6.19D-06 1.52D-06 6.92D-10 134.5 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2751.0836499048 -1.37D-10 8.42D-09 4.90D-14 135.1 + + + Total DFT energy = -2751.083649904844 + One electron energy = -3826.545058123718 + Coulomb energy = 1168.628347648123 + Exchange-Corr. energy = -93.166939429248 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059157 + + Total iterative time = 4.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.095506D+00 Symmetry=b3u + MO Center= -4.5D-15, -3.0D-27, 4.3D-26, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089824 5 Kr px 6 -0.449427 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.095505D+00 Symmetry=b2u + MO Center= 1.1D-25, 1.6D-13, 1.1D-25, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.089824 5 Kr py 7 -0.449427 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.049690D+00 Symmetry=ag + MO Center= 1.5D-30, 2.3D-18, -3.9D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959577 5 Kr dzz 18 -0.702451 5 Kr dxx + 21 -0.257125 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.049690D+00 Symmetry=b2g + MO Center= 7.4D-25, 4.4D-29, 7.2D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720662 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.049689D+00 Symmetry=b3g + MO Center= -1.1D-38, -5.1D-26, -2.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720662 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.049689D+00 Symmetry=b1g + MO Center= -2.9D-18, -5.1D-26, -1.1D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720662 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.049688D+00 Symmetry=ag + MO Center= -6.1D-30, 3.3D-17, -2.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959572 5 Kr dyy 18 -0.702463 5 Kr dxx + 23 -0.257109 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-7.771088D-01 Symmetry=ag + MO Center= 7.1D-28, -5.8D-17, 7.2D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.676296 5 Kr s 3 0.484430 5 Kr s + 5 -0.458962 5 Kr s 2 0.174887 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.036335D-01 Symmetry=b1u + MO Center= 5.2D-22, -3.6D-23, -3.3D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.869182 5 Kr pz 11 0.408425 5 Kr pz + 17 0.284846 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.036255D-01 Symmetry=b3u + MO Center= -3.3D-13, -3.6D-23, 5.1D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.869196 5 Kr px 9 0.408430 5 Kr px + 15 0.284830 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.036175D-01 Symmetry=b2u + MO Center= 7.2D-22, 6.6D-12, 7.2D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.869209 5 Kr py 10 0.408434 5 Kr py + 16 0.284815 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.823976D-01 Symmetry=b1u + MO Center= 1.4D-22, -1.0D-23, 4.2D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268169 5 Kr pz 14 -1.116812 5 Kr pz + 11 -0.369724 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.824201D-01 Symmetry=b3u + MO Center= 4.2D-13, -1.0D-23, 1.4D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268173 5 Kr px 12 -1.116802 5 Kr px + 9 -0.369719 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.824425D-01 Symmetry=b2u + MO Center= 2.0D-22, -8.5D-12, 2.0D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.268176 5 Kr py 13 -1.116791 5 Kr py + 10 -0.369714 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.933675D-01 Symmetry=ag + MO Center= -3.1D-26, 1.2D-16, -4.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.529784 5 Kr s 4 1.903681 5 Kr s + 24 -0.699653 5 Kr dxx 27 -0.699685 5 Kr dyy + 29 -0.699621 5 Kr dzz 3 -0.305535 5 Kr s + 2 0.193801 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.984747D-01 Symmetry=ag + MO Center= -7.7D-29, -7.3D-18, -9.4D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984370 5 Kr dzz 24 -0.720581 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.221536 5 Kr dzz + 18 0.162178 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.984757D-01 Symmetry=b2g + MO Center= -4.0D-36, 1.4D-26, -8.4D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765090 5 Kr dxz 20 -0.397249 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.984811D-01 Symmetry=b3g + MO Center= -8.9D-39, 1.2D-28, 1.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765090 5 Kr dyz 22 -0.397248 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.984866D-01 Symmetry=b1g + MO Center= 1.2D-17, 1.2D-28, 1.2D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765090 5 Kr dxy 19 -0.397248 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.984876D-01 Symmetry=ag + MO Center= -3.1D-29, -1.0D-16, 1.7D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984332 5 Kr dyy 24 -0.720609 5 Kr dxx + 29 -0.263789 5 Kr dzz 21 -0.221537 5 Kr dyy + 18 0.162174 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.759574D+00 Symmetry=ag + MO Center= 3.9D-27, -4.9D-17, 4.8D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.044731 5 Kr s 24 -1.974896 5 Kr dxx + 27 -1.974899 5 Kr dyy 29 -1.974894 5 Kr dzz + 3 -0.946789 5 Kr s 4 -0.508656 5 Kr s + 2 -0.160591 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.338559 -6.669280 -6.669280 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.338461 -6.669231 -6.669231 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.338657 -6.669328 -6.669328 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.304 0.282 15.946 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.0 + 2 2 0 0.86E-02 0.40E-02 1.0 + 3 3 1 0.74E-04 0.84E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.083649904844 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.586045483 a.u. 15.9471 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00016 XY -0.00003 XZ 0.00000 + Transition Moments YY 0.00018 YZ -0.00612 ZZ 0.00016 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70440 + Occ. 18 b2u --- Virt. 19 b1u 0.70981 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.083649904844 + Excitation energy = 0.586045483164 + Excited state energy = -2750.497604421680 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.304 0.282 15.946 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 1.0 + 2 2 0 0.64E-02 0.10E-01 1.0 + 3 3 0 0.11E-03 0.50E-04 1.0 + 4 4 1 0.34E-06 0.34E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.083649904844 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.565963172 a.u. 15.4006 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70594 + Occ. 18 b2u --- Virt. 19 b1u -0.70808 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.083649904844 + Excitation energy = 0.565963172063 + Excited state energy = -2750.517686732780 + + + Task times cpu: 11.4s wall: 11.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 142.5 + Time prior to 1st pass: 142.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.2478856456 -2.75D+03 9.87D-03 6.41D-01 143.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.2533793852 -5.49D-03 4.00D-03 4.96D-03 143.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.2535284819 -1.49D-04 2.16D-03 1.76D-03 144.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.2537608479 -2.32D-04 2.99D-04 3.24D-05 145.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.2537665087 -5.66D-06 1.19D-06 4.43D-10 145.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2751.2537665088 -8.59D-11 2.69D-09 1.58D-14 146.5 + + + Total DFT energy = -2751.253766508799 + One electron energy = -3826.597468008081 + Coulomb energy = 1168.683926926502 + Exchange-Corr. energy = -93.340225427220 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059192 + + Total iterative time = 4.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.094390D+00 Symmetry=b3u + MO Center= 2.3D-14, 1.9D-26, -2.7D-25, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089956 5 Kr px 6 -0.449471 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.094389D+00 Symmetry=b2u + MO Center= -3.6D-25, -4.4D-13, -3.6D-25, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.089956 5 Kr py 7 -0.449471 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.046842D+00 Symmetry=ag + MO Center= 3.7D-30, 1.8D-18, -2.6D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959602 5 Kr dzz 18 -0.702470 5 Kr dxx + 21 -0.257132 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.046842D+00 Symmetry=b2g + MO Center= -1.6D-19, 5.6D-29, 1.0D-24, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720708 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.046841D+00 Symmetry=b3g + MO Center= -1.4D-38, 4.1D-17, -3.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720708 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.046841D+00 Symmetry=b1g + MO Center= -3.0D-18, -7.1D-26, -3.9D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720708 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.046840D+00 Symmetry=ag + MO Center= 1.4D-29, 2.5D-17, 2.9D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959598 5 Kr dyy 18 -0.702482 5 Kr dxx + 23 -0.257116 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-7.751329D-01 Symmetry=ag + MO Center= -1.4D-28, -7.4D-17, 3.9D-18, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.675194 5 Kr s 3 0.481805 5 Kr s + 5 -0.453654 5 Kr s 2 0.174532 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.021479D-01 Symmetry=b1u + MO Center= 8.3D-22, -5.8D-23, -4.1D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.870158 5 Kr pz 11 0.408545 5 Kr pz + 17 0.283738 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.021400D-01 Symmetry=b3u + MO Center= -4.1D-13, -5.8D-23, 8.3D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.870171 5 Kr px 9 0.408550 5 Kr px + 15 0.283723 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.021320D-01 Symmetry=b2u + MO Center= 1.2D-21, 8.3D-12, 1.2D-21, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.870185 5 Kr py 10 0.408554 5 Kr py + 16 0.283707 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.864896D-01 Symmetry=b1u + MO Center= 2.3D-22, -1.6D-23, 5.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268417 5 Kr pz 14 -1.116052 5 Kr pz + 11 -0.369203 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.865120D-01 Symmetry=b3u + MO Center= 5.3D-13, -1.6D-23, 2.3D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268421 5 Kr px 12 -1.116042 5 Kr px + 9 -0.369198 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.865344D-01 Symmetry=b2u + MO Center= 3.2D-22, -1.1D-11, 3.2D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.268424 5 Kr py 13 -1.116031 5 Kr py + 10 -0.369193 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.989411D-01 Symmetry=ag + MO Center= 3.6D-27, 1.6D-16, -7.4D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.527029 5 Kr s 4 1.904360 5 Kr s + 24 -0.698343 5 Kr dxx 27 -0.698377 5 Kr dyy + 29 -0.698310 5 Kr dzz 3 -0.305675 5 Kr s + 2 0.193966 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.981530D-01 Symmetry=ag + MO Center= -3.6D-29, -9.4D-18, 1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984374 5 Kr dzz 24 -0.720584 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.221426 5 Kr dzz + 18 0.162097 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.981539D-01 Symmetry=b2g + MO Center= 2.0D-21, 2.8D-26, -4.2D-31, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765096 5 Kr dxz 20 -0.397051 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.981594D-01 Symmetry=b3g + MO Center= -1.6D-39, -2.1D-16, 1.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765096 5 Kr dyz 22 -0.397051 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.981649D-01 Symmetry=b1g + MO Center= 1.6D-17, 2.3D-28, -2.0D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765096 5 Kr dxy 19 -0.397050 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.981659D-01 Symmetry=ag + MO Center= -1.6D-28, -1.3D-16, -1.4D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984335 5 Kr dyy 24 -0.720611 5 Kr dxx + 29 -0.263791 5 Kr dzz 21 -0.221427 5 Kr dyy + 18 0.162093 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.763420D+00 Symmetry=ag + MO Center= 1.8D-27, -6.1D-17, 3.1D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.047723 5 Kr s 24 -1.975388 5 Kr dxx + 27 -1.975391 5 Kr dyy 29 -1.975386 5 Kr dzz + 3 -0.946987 5 Kr s 4 -0.508668 5 Kr s + 2 -0.160654 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.326229 -6.663115 -6.663115 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.326132 -6.663066 -6.663066 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.326327 -6.663163 -6.663163 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.302 0.286 16.017 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.0 + 2 2 0 0.83E-02 0.33E-02 1.0 + 3 3 1 0.75E-04 0.81E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.253766508799 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.588651812 a.u. 16.0180 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00032 XY -0.00004 XZ 0.00000 + Transition Moments YY 0.00036 YZ -0.00735 ZZ 0.00031 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70385 + Occ. 18 b2u --- Virt. 19 b1u 0.71034 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.253766508799 + Excitation energy = 0.588651812264 + Excited state energy = -2750.665114696535 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.302 0.286 16.017 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 1.0 + 2 2 0 0.66E-02 0.11E-01 1.0 + 3 3 0 0.12E-03 0.53E-04 1.0 + 4 4 1 0.40E-06 0.42E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.253766508799 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.567277080 a.u. 15.4364 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70600 + Occ. 18 b2u --- Virt. 19 b1u -0.70801 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.253766508799 + Excitation energy = 0.567277080190 + Excited state energy = -2750.686489428609 + + + Task times cpu: 11.5s wall: 11.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 154.0 + Time prior to 1st pass: 154.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.3124883914 -2.75D+03 1.01D-02 6.04D-01 154.7 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.3178379935 -5.35D-03 4.41D-03 5.44D-03 155.4 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.3179991607 -1.61D-04 2.36D-03 2.11D-03 156.0 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.3182855282 -2.86D-04 2.98D-04 3.17D-05 156.7 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.3182911473 -5.62D-06 1.16D-06 4.58D-10 157.3 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2751.3182911474 -8.23D-11 5.48D-09 2.39D-14 158.0 + + + Total DFT energy = -2751.318291147430 + One electron energy = -3826.560541740117 + Coulomb energy = 1168.646142268931 + Exchange-Corr. energy = -93.403891676244 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059139 + + Total iterative time = 4.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.095721D+00 Symmetry=b3u + MO Center= 2.4D-14, 2.0D-26, -2.8D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090012 5 Kr px 6 -0.449489 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.095720D+00 Symmetry=b2u + MO Center= -3.7D-25, -4.6D-13, -3.7D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090012 5 Kr py 7 -0.449489 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.047472D+00 Symmetry=ag + MO Center= -2.0D-18, 1.8D-18, -2.6D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959619 5 Kr dzz 18 -0.702480 5 Kr dxx + 21 -0.257138 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.047472D+00 Symmetry=b2g + MO Center= -4.6D-21, 5.5D-29, 2.1D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720737 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.047471D+00 Symmetry=b3g + MO Center= -3.8D-30, 4.0D-17, -2.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720737 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.047470D+00 Symmetry=b1g + MO Center= -2.9D-18, 4.0D-17, -3.8D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720737 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.047470D+00 Symmetry=ag + MO Center= -2.8D-19, 2.4D-17, 2.6D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959613 5 Kr dyy 18 -0.702495 5 Kr dxx + 23 -0.257118 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-7.752791D-01 Symmetry=ag + MO Center= -3.2D-12, 7.9D-11, -3.3D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.675676 5 Kr s 3 0.480784 5 Kr s + 5 -0.451449 5 Kr s 2 0.174532 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.023637D-01 Symmetry=b1u + MO Center= 8.4D-22, -5.9D-23, 2.8D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.869432 5 Kr pz 11 0.408218 5 Kr pz + 17 0.284562 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.023557D-01 Symmetry=b3u + MO Center= 2.8D-12, -5.9D-23, 8.4D-22, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.869446 5 Kr px 9 0.408223 5 Kr px + 15 0.284547 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.023478D-01 Symmetry=b2u + MO Center= 1.2D-21, -6.9D-11, 1.2D-21, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.869459 5 Kr py 10 0.408227 5 Kr py + 16 0.284532 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.833169D-01 Symmetry=b1u + MO Center= 2.3D-22, -1.6D-23, 5.6D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.268233 5 Kr pz 14 -1.116617 5 Kr pz + 11 -0.369399 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.833392D-01 Symmetry=b3u + MO Center= 5.6D-13, -1.6D-23, 2.3D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.268236 5 Kr px 12 -1.116607 5 Kr px + 9 -0.369394 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.833614D-01 Symmetry=b2u + MO Center= 3.2D-22, -1.2D-11, 3.2D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.268239 5 Kr py 13 -1.116596 5 Kr py + 10 -0.369389 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.994793D-01 Symmetry=ag + MO Center= -7.2D-18, 1.5D-16, -7.2D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.532028 5 Kr s 4 1.903426 5 Kr s + 24 -0.700743 5 Kr dxx 27 -0.700777 5 Kr dyy + 29 -0.700710 5 Kr dzz 3 -0.306408 5 Kr s + 2 0.193618 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.978190D-01 Symmetry=ag + MO Center= 1.1D-17, -9.2D-18, 1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984376 5 Kr dzz 24 -0.720585 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.221356 5 Kr dzz + 18 0.162046 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.978199D-01 Symmetry=b2g + MO Center= 2.4D-21, 2.3D-26, -4.1D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765100 5 Kr dxz 20 -0.396926 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.978254D-01 Symmetry=b3g + MO Center= -1.6D-27, -2.1D-16, 1.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765100 5 Kr dyz 22 -0.396925 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.978309D-01 Symmetry=b1g + MO Center= 1.5D-17, -2.1D-16, -1.6D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765100 5 Kr dxy 19 -0.396925 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.978319D-01 Symmetry=ag + MO Center= 1.7D-18, -1.3D-16, -1.4D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984337 5 Kr dyy 24 -0.720613 5 Kr dxx + 29 -0.263792 5 Kr dzz 21 -0.221357 5 Kr dyy + 18 0.162042 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.762021D+00 Symmetry=ag + MO Center= 2.9D-18, -5.8D-17, 2.9D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.043824 5 Kr s 24 -1.974646 5 Kr dxx + 27 -1.974648 5 Kr dyy 29 -1.974643 5 Kr dzz + 3 -0.945965 5 Kr s 4 -0.511314 5 Kr s + 2 -0.160971 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.335844 -6.667922 -6.667922 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.335746 -6.667873 -6.667873 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.335942 -6.667971 -6.667971 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.302 0.283 15.937 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.0 + 2 2 0 0.85E-02 0.43E-02 1.0 + 3 3 1 0.83E-04 0.83E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.318291147430 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.585694803 a.u. 15.9376 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00047 XY -0.00008 XZ 0.00000 + Transition Moments YY 0.00052 YZ -0.00566 ZZ 0.00045 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70459 + Occ. 18 b2u --- Virt. 19 b1u 0.70961 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.318291147430 + Excitation energy = 0.585694803145 + Excited state energy = -2750.732596344285 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.302 0.283 15.937 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 1.0 + 2 2 0 0.66E-02 0.98E-02 1.0 + 3 3 0 0.12E-03 0.52E-04 1.0 + 4 4 1 0.43E-06 0.46E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.318291147430 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.566200269 a.u. 15.4071 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70591 + Occ. 18 b2u --- Virt. 19 b1u -0.70811 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.318291147430 + Excitation energy = 0.566200268926 + Excited state energy = -2750.752090878504 + + + Task times cpu: 11.4s wall: 11.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 165.0 + Time prior to 1st pass: 165.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799348 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2751.1206461281 -2.75D+03 8.85D-03 7.36D-01 165.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2751.1260349941 -5.39D-03 1.72D-03 1.95D-03 166.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2751.1261383764 -1.03D-04 5.00D-04 1.49D-04 166.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2751.1261534797 -1.51D-05 4.98D-05 1.74D-06 167.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2751.1261536608 -1.81D-07 2.95D-06 2.11D-09 167.6 + + + Total DFT energy = -2751.126153660817 + One electron energy = -3826.694249748837 + Coulomb energy = 1168.783382554721 + Exchange-Corr. energy = -93.215286466701 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059557 + + Total iterative time = 2.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.261573D+00 Symmetry=b3u + MO Center= -8.1D-16, -9.5D-30, 1.5D-28, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.089812 5 Kr px 6 -0.449432 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.261572D+00 Symmetry=b2u + MO Center= 1.7D-28, 1.7D-14, 1.9D-28, r^2= 9.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.089812 5 Kr py 7 -0.449432 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.211611D+00 Symmetry=ag + MO Center= -2.1D-31, 1.6D-30, 3.3D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959503 5 Kr dzz 18 -0.702398 5 Kr dxx + 21 -0.257104 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.211611D+00 Symmetry=b2g + MO Center= -1.2D-29, 4.0D-41, 1.4D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720530 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.211610D+00 Symmetry=b3g + MO Center= 4.5D-45, 1.6D-30, 8.8D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720530 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.211609D+00 Symmetry=b1g + MO Center= 9.0D-29, -9.3D-30, -4.9D-44, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720530 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.211609D+00 Symmetry=ag + MO Center= -1.0D-31, -4.1D-30, -3.4D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959499 5 Kr dyy 18 -0.702408 5 Kr dxx + 23 -0.257091 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.463742D-01 Symmetry=ag + MO Center= -1.6D-10, 3.3D-09, -1.6D-10, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649940 5 Kr s 5 -0.494620 5 Kr s + 3 0.485382 5 Kr s 2 0.172006 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.400226D-01 Symmetry=b1u + MO Center= 5.9D-20, -4.1D-21, 1.6D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.876809 5 Kr pz 11 0.411015 5 Kr pz + 17 0.276155 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.400152D-01 Symmetry=b3u + MO Center= 1.6D-10, -4.1D-21, 5.9D-20, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.876822 5 Kr px 9 0.411020 5 Kr px + 15 0.276141 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.400077D-01 Symmetry=b2u + MO Center= 8.4D-20, -3.2D-09, 8.4D-20, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.876835 5 Kr py 10 0.411024 5 Kr py + 16 0.276126 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.998709D-01 Symmetry=b1u + MO Center= 3.4D-21, -2.4D-22, 3.0D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.270090 5 Kr pz 14 -1.110834 5 Kr pz + 11 -0.366877 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.998930D-01 Symmetry=b3u + MO Center= 3.0D-12, -2.4D-22, 3.4D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.270093 5 Kr px 12 -1.110824 5 Kr px + 9 -0.366873 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.999151D-01 Symmetry=b2u + MO Center= 5.0D-21, -6.3D-11, 4.9D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.270096 5 Kr py 13 -1.110814 5 Kr py + 10 -0.366868 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.146160D-01 Symmetry=ag + MO Center= -3.2D-26, -3.8D-24, 1.9D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.552294 5 Kr s 4 1.908240 5 Kr s + 24 -0.713734 5 Kr dxx 27 -0.713765 5 Kr dyy + 29 -0.713703 5 Kr dzz 3 -0.303886 5 Kr s + 2 0.194589 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.310411D-01 Symmetry=ag + MO Center= 3.6D-26, -1.9D-26, -4.8D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984359 5 Kr dzz 24 -0.720574 5 Kr dxx + 27 -0.263721 5 Kr dyy 23 -0.221856 5 Kr dzz + 18 0.162412 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.310420D-01 Symmetry=b2g + MO Center= -2.3D-35, 4.2D-37, 3.6D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765072 5 Kr dxz 20 -0.397822 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.310475D-01 Symmetry=b3g + MO Center= -2.9D-38, 1.1D-36, -2.9D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765072 5 Kr dyz 22 -0.397821 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.310530D-01 Symmetry=b1g + MO Center= -1.9D-35, -3.5D-36, -3.4D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765072 5 Kr dxy 19 -0.397821 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.310539D-01 Symmetry=ag + MO Center= 1.7D-26, 4.4D-25, 6.2D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984323 5 Kr dyy 24 -0.720601 5 Kr dxx + 29 -0.263786 5 Kr dzz 21 -0.221857 5 Kr dyy + 18 0.162408 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.904725D+00 Symmetry=ag + MO Center= 8.4D-27, -1.9D-24, 4.5D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.021858 5 Kr s 24 -1.970474 5 Kr dxx + 27 -1.970476 5 Kr dyy 29 -1.970472 5 Kr dzz + 3 -0.941329 5 Kr s 4 -0.525065 5 Kr s + 2 -0.163023 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.272009 -6.636004 -6.636004 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.271915 -6.635957 -6.635957 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.272102 -6.636051 -6.636051 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26213782 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.440 0.400 22.854 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 1.5 + 2 2 0 0.66E-02 0.32E-03 1.5 + 3 3 0 0.53E-01 0.25E-02 1.5 + 4 4 0 0.16E-02 0.63E-03 1.5 + 5 5 1 0.54E-04 0.18E-06 1.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.126153660817 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.606249660 a.u. 16.4969 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00711 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70393 + Occ. 18 b2u --- Virt. 19 b1u -0.71027 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.126153660817 + Excitation energy = 0.606249660149 + Excited state energy = -2750.519904000668 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.440 0.400 22.854 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 1.5 + 2 2 0 0.55E-01 0.54E-02 1.5 + 3 3 0 0.17E-01 0.49E-02 1.5 + 4 4 0 0.64E-03 0.11E-03 1.5 + 5 5 1 0.14E-04 0.32E-07 1.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2751.126153660817 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.585474229 a.u. 15.9316 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70599 + Occ. 18 b2u --- Virt. 19 b1u 0.70807 + + Target root = 1 + Target symmetry = none + Ground state energy = -2751.126153660817 + Excitation energy = 0.585474228675 + Excited state energy = -2750.540679432142 + + + Task times cpu: 17.6s wall: 17.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 183.0 + Time prior to 1st pass: 183.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7211362341 -2.75D+03 4.52D-03 7.02D-03 183.7 + d= 0,ls=0.0,diis 2 -2754.7220643334 -9.28D-04 6.61D-04 4.61D-04 184.4 + d= 0,ls=0.0,diis 3 -2754.7220984826 -3.41D-05 7.52D-05 2.37D-06 185.0 + d= 0,ls=0.0,diis 4 -2754.7220986783 -1.96D-07 4.09D-06 8.53D-09 185.7 + + + Total DFT energy = -2754.722098678337 + One electron energy = -3828.872656833169 + Coulomb energy = 1171.086147137925 + Exchange-Corr. energy = -96.935588983092 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059301 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 Symmetry=b3u + MO Center= 2.9D-14, 1.4D-27, -2.0D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093572 5 Kr px 6 -0.451616 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.444352D+00 Symmetry=b2u + MO Center= -5.1D-25, -1.1D-11, -5.1D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093572 5 Kr py 7 -0.451616 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=ag + MO Center= 1.1D-30, -2.7D-28, 1.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961294 5 Kr dzz 18 -0.703712 5 Kr dxx + 21 -0.257582 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=b2g + MO Center= 9.5D-28, 4.2D-38, 8.6D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723743 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 Symmetry=b3g + MO Center= -7.3D-42, -6.5D-29, -1.5D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723743 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=b1g + MO Center= -1.5D-27, -6.0D-29, -8.6D-42, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723743 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=ag + MO Center= 8.5D-32, 5.8D-28, 4.5D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961292 5 Kr dyy 18 -0.703718 5 Kr dxx + 23 -0.257574 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 Symmetry=ag + MO Center= -1.6D-11, 5.7D-10, -1.6D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650584 5 Kr s 3 0.472531 5 Kr s + 5 -0.439622 5 Kr s 2 0.165623 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.748849D-01 Symmetry=b1u + MO Center= 6.2D-22, -4.3D-23, 1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891850 5 Kr pz 11 0.409867 5 Kr pz + 17 0.258830 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 Symmetry=b3u + MO Center= 1.6D-11, -4.3D-23, 6.2D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891861 5 Kr px 9 0.409871 5 Kr px + 15 0.258817 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.748717D-01 Symmetry=b2u + MO Center= 1.4D-21, -5.4D-10, 1.4D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891873 5 Kr py 10 0.409874 5 Kr py + 16 0.258803 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.056470D-01 Symmetry=b1u + MO Center= 1.1D-23, -7.5D-25, 1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273723 5 Kr pz 14 -1.098756 5 Kr pz + 11 -0.356790 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 Symmetry=b3u + MO Center= 1.1D-13, -7.5D-25, 1.1D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273726 5 Kr px 12 -1.098746 5 Kr px + 9 -0.356785 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.056909D-01 Symmetry=b2u + MO Center= 2.7D-22, -3.1D-11, 2.7D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273728 5 Kr py 13 -1.098737 5 Kr py + 10 -0.356781 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 Symmetry=ag + MO Center= -8.3D-28, 3.9D-25, 9.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640423 5 Kr s 4 1.893057 5 Kr s + 24 -0.756296 5 Kr dxx 27 -0.756324 5 Kr dyy + 29 -0.756268 5 Kr dzz 3 -0.327280 5 Kr s + 2 0.187640 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.589747D-01 Symmetry=ag + MO Center= 2.7D-27, -2.3D-26, 1.2D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984576 5 Kr dzz 24 -0.720735 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.213958 5 Kr dzz + 18 0.156630 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.589756D-01 Symmetry=b2g + MO Center= 7.2D-38, 1.7D-39, 1.7D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765463 5 Kr dxz 20 -0.383661 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 Symmetry=b3g + MO Center= 1.2D-38, -9.0D-39, -2.7D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765463 5 Kr dyz 22 -0.383661 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.589864D-01 Symmetry=b1g + MO Center= -2.4D-40, 1.3D-38, 1.2D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765463 5 Kr dxy 19 -0.383660 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.589874D-01 Symmetry=ag + MO Center= -1.3D-27, 1.3D-25, 1.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984542 5 Kr dyy 24 -0.720760 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.213959 5 Kr dyy + 18 0.156627 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 Symmetry=ag + MO Center= -1.6D-27, 3.4D-25, -4.9D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.950361 5 Kr s 24 -1.955484 5 Kr dxx + 27 -1.955486 5 Kr dyy 29 -1.955482 5 Kr dzz + 3 -0.925090 5 Kr s 4 -0.574250 5 Kr s + 2 -0.165518 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.036818 -6.518409 -6.518409 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.036736 -6.518368 -6.518368 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.036900 -6.518450 -6.518450 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.7 + 2 2 0 0.10E-01 0.73E-04 1.7 + 3 3 0 0.32E-01 0.14E-02 1.7 + 4 4 0 0.74E-02 0.77E-03 1.7 + 5 5 0 0.48E-03 0.11E-04 1.7 + 6 6 1 0.31E-04 0.25E-07 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.670310458 a.u. 18.2401 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53289 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70224 + Occ. 18 b2u --- Virt. 19 b1u -0.71194 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.670310458199 + Excited state energy = -2754.051788220137 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.7 + 2 2 0 0.46E-01 0.28E-02 1.7 + 3 3 0 0.65E-01 0.76E-02 1.7 + 4 4 0 0.35E-02 0.10E-02 1.7 + 5 5 0 0.17E-03 0.23E-05 1.7 + 6 6 1 0.85E-05 0.27E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.652500879 a.u. 17.7555 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70584 + Occ. 18 b2u --- Virt. 19 b1u -0.70782 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.652500878515 + Excited state energy = -2754.069597799822 + + + Task times cpu: 23.4s wall: 23.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 206.4 + Time prior to 1st pass: 206.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2755.4776279567 -2.76D+03 4.97D-03 8.20D-03 207.1 + d= 0,ls=0.0,diis 2 -2755.4787568817 -1.13D-03 7.15D-04 5.52D-04 207.7 + d= 0,ls=0.0,diis 3 -2755.4787973443 -4.05D-05 8.44D-05 3.17D-06 208.4 + d= 0,ls=0.0,diis 4 -2755.4787976067 -2.62D-07 4.80D-06 1.16D-08 209.1 + + + Total DFT energy = -2755.478797606700 + One electron energy = -3828.974551083311 + Coulomb energy = 1171.192325903245 + Exchange-Corr. energy = -97.696572426633 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059352 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.463047D+00 Symmetry=b3u + MO Center= 5.7D-15, 3.1D-28, -4.4D-27, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093582 5 Kr px 6 -0.451618 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.463046D+00 Symmetry=b2u + MO Center= -3.9D-27, -7.2D-14, -3.8D-27, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093582 5 Kr py 7 -0.451618 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.938019D+00 Symmetry=ag + MO Center= -1.1D-30, 1.4D-17, 1.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961298 5 Kr dzz 18 -0.703715 5 Kr dxx + 21 -0.257583 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.938019D+00 Symmetry=b2g + MO Center= 2.3D-27, 2.6D-29, 2.2D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723750 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.938018D+00 Symmetry=b3g + MO Center= -6.5D-42, -1.5D-28, -2.3D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723750 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.938018D+00 Symmetry=b1g + MO Center= -2.3D-17, -1.5D-28, -2.7D-42, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723750 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.938018D+00 Symmetry=ag + MO Center= -2.4D-31, 1.9D-16, -2.1D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961296 5 Kr dyy 18 -0.703721 5 Kr dxx + 23 -0.257575 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.226759D+00 Symmetry=ag + MO Center= -2.2D-11, 8.4D-10, -2.2D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.651340 5 Kr s 3 0.472381 5 Kr s + 5 -0.438135 5 Kr s 2 0.165691 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.929701D-01 Symmetry=b1u + MO Center= 9.2D-22, -6.4D-23, 2.2D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.893193 5 Kr pz 11 0.410286 5 Kr pz + 17 0.257272 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.929635D-01 Symmetry=b3u + MO Center= 2.2D-11, -6.4D-23, 9.1D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.893204 5 Kr px 9 0.410289 5 Kr px + 15 0.257259 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.929569D-01 Symmetry=b2u + MO Center= 2.3D-21, -8.0D-10, 2.3D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.893216 5 Kr py 10 0.410293 5 Kr py + 16 0.257245 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.896332D-01 Symmetry=b1u + MO Center= 9.5D-24, -6.6D-25, 1.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.274039 5 Kr pz 14 -1.097664 5 Kr pz + 11 -0.356277 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.896551D-01 Symmetry=b3u + MO Center= 1.0D-13, -6.6D-25, 9.5D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.274041 5 Kr px 12 -1.097655 5 Kr px + 9 -0.356272 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.896771D-01 Symmetry=b2u + MO Center= 4.1D-22, -4.4D-11, 4.1D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.274044 5 Kr py 13 -1.097645 5 Kr py + 10 -0.356268 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.973716D-01 Symmetry=ag + MO Center= 2.1D-26, 1.6D-15, 1.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.638627 5 Kr s 4 1.893121 5 Kr s + 24 -0.755307 5 Kr dxx 27 -0.755335 5 Kr dyy + 29 -0.755279 5 Kr dzz 3 -0.327191 5 Kr s + 2 0.187676 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.409599D-01 Symmetry=ag + MO Center= 1.7D-27, -8.6D-17, -7.4D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984577 5 Kr dzz 24 -0.720735 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.213940 5 Kr dzz + 18 0.156617 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.409609D-01 Symmetry=b2g + MO Center= -2.8D-37, 5.2D-26, -4.3D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765464 5 Kr dxz 20 -0.383627 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.409663D-01 Symmetry=b3g + MO Center= -8.1D-40, 4.2D-28, 1.4D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765464 5 Kr dyz 22 -0.383627 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.409717D-01 Symmetry=b1g + MO Center= 1.4D-16, 4.2D-28, 2.4D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765464 5 Kr dxy 19 -0.383627 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.409726D-01 Symmetry=ag + MO Center= 5.9D-28, -1.2D-15, 6.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984542 5 Kr dyy 24 -0.720760 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.213941 5 Kr dyy + 18 0.156614 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.032580D+00 Symmetry=ag + MO Center= 7.5D-28, -7.8D-16, 1.4D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.952123 5 Kr s 24 -1.955834 5 Kr dxx + 27 -1.955836 5 Kr dyy 29 -1.955832 5 Kr dzz + 3 -0.925418 5 Kr s 4 -0.573278 5 Kr s + 2 -0.165397 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.016917 -6.508459 -6.508459 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.016836 -6.508418 -6.508418 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.016999 -6.508499 -6.508499 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.593 0.390 26.738 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.7 + 2 2 0 0.12E-01 0.84E-04 1.7 + 3 3 0 0.32E-01 0.16E-02 1.7 + 4 4 0 0.69E-02 0.73E-03 1.7 + 5 5 0 0.45E-03 0.97E-05 1.7 + 6 6 1 0.29E-04 0.21E-07 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2755.478797606700 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.672107897 a.u. 18.2890 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.52883 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70260 + Occ. 18 b2u --- Virt. 19 b1u -0.71157 + + Target root = 1 + Target symmetry = none + Ground state energy = -2755.478797606700 + Excitation energy = 0.672107896735 + Excited state energy = -2754.806689709965 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.593 0.390 26.738 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.7 + 2 2 0 0.47E-01 0.29E-02 1.7 + 3 3 0 0.64E-01 0.77E-02 1.7 + 4 4 0 0.34E-02 0.99E-03 1.7 + 5 5 0 0.17E-03 0.22E-05 1.7 + 6 6 1 0.84E-05 0.26E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2755.478797606700 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.654262299 a.u. 17.8034 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70585 + Occ. 18 b2u --- Virt. 19 b1u -0.70780 + + Target root = 1 + Target symmetry = none + Ground state energy = -2755.478797606700 + Excitation energy = 0.654262299043 + Excited state energy = -2754.824535307656 + + + Task times cpu: 23.3s wall: 23.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 229.7 + Time prior to 1st pass: 229.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7211362341 -2.75D+03 4.52D-03 7.02D-03 230.4 + d= 0,ls=0.0,diis 2 -2754.7220643334 -9.28D-04 6.61D-04 4.61D-04 231.1 + d= 0,ls=0.0,diis 3 -2754.7220984826 -3.41D-05 7.52D-05 2.37D-06 231.7 + d= 0,ls=0.0,diis 4 -2754.7220986783 -1.96D-07 4.09D-06 8.53D-09 232.4 + + + Total DFT energy = -2754.722098678337 + One electron energy = -3828.872656833169 + Coulomb energy = 1171.086147137925 + Exchange-Corr. energy = -96.935588983092 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059301 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 Symmetry=b3u + MO Center= 2.9D-14, 1.4D-27, -2.0D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093572 5 Kr px 6 -0.451616 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.444352D+00 Symmetry=b2u + MO Center= -5.1D-25, -1.1D-11, -5.1D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093572 5 Kr py 7 -0.451616 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=ag + MO Center= 1.1D-30, -2.7D-28, 1.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961294 5 Kr dzz 18 -0.703712 5 Kr dxx + 21 -0.257582 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=b2g + MO Center= 9.5D-28, 4.2D-38, 8.6D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723743 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 Symmetry=b3g + MO Center= -7.3D-42, -6.5D-29, -1.5D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723743 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=b1g + MO Center= -1.5D-27, -6.0D-29, -8.6D-42, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723743 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=ag + MO Center= 8.5D-32, 5.8D-28, 4.5D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961292 5 Kr dyy 18 -0.703718 5 Kr dxx + 23 -0.257574 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 Symmetry=ag + MO Center= -1.6D-11, 5.7D-10, -1.6D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650584 5 Kr s 3 0.472531 5 Kr s + 5 -0.439622 5 Kr s 2 0.165623 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.748849D-01 Symmetry=b1u + MO Center= 6.2D-22, -4.3D-23, 1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891850 5 Kr pz 11 0.409867 5 Kr pz + 17 0.258830 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 Symmetry=b3u + MO Center= 1.6D-11, -4.3D-23, 6.2D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891861 5 Kr px 9 0.409871 5 Kr px + 15 0.258817 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.748717D-01 Symmetry=b2u + MO Center= 1.4D-21, -5.4D-10, 1.4D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891873 5 Kr py 10 0.409874 5 Kr py + 16 0.258803 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.056470D-01 Symmetry=b1u + MO Center= 1.1D-23, -7.5D-25, 1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273723 5 Kr pz 14 -1.098756 5 Kr pz + 11 -0.356790 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 Symmetry=b3u + MO Center= 1.1D-13, -7.5D-25, 1.1D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273726 5 Kr px 12 -1.098746 5 Kr px + 9 -0.356785 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.056909D-01 Symmetry=b2u + MO Center= 2.7D-22, -3.1D-11, 2.7D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273728 5 Kr py 13 -1.098737 5 Kr py + 10 -0.356781 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 Symmetry=ag + MO Center= -8.3D-28, 3.9D-25, 9.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640423 5 Kr s 4 1.893057 5 Kr s + 24 -0.756296 5 Kr dxx 27 -0.756324 5 Kr dyy + 29 -0.756268 5 Kr dzz 3 -0.327280 5 Kr s + 2 0.187640 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.589747D-01 Symmetry=ag + MO Center= 2.7D-27, -2.3D-26, 1.2D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984576 5 Kr dzz 24 -0.720735 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.213958 5 Kr dzz + 18 0.156630 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.589756D-01 Symmetry=b2g + MO Center= 7.2D-38, 1.7D-39, 1.7D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765463 5 Kr dxz 20 -0.383661 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 Symmetry=b3g + MO Center= 1.2D-38, -9.0D-39, -2.7D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765463 5 Kr dyz 22 -0.383661 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.589864D-01 Symmetry=b1g + MO Center= -2.4D-40, 1.3D-38, 1.2D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765463 5 Kr dxy 19 -0.383660 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.589874D-01 Symmetry=ag + MO Center= -1.3D-27, 1.3D-25, 1.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984542 5 Kr dyy 24 -0.720760 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.213959 5 Kr dyy + 18 0.156627 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 Symmetry=ag + MO Center= -1.6D-27, 3.4D-25, -4.9D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.950361 5 Kr s 24 -1.955484 5 Kr dxx + 27 -1.955486 5 Kr dyy 29 -1.955482 5 Kr dzz + 3 -0.925090 5 Kr s 4 -0.574250 5 Kr s + 2 -0.165518 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.036818 -6.518409 -6.518409 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.036736 -6.518368 -6.518368 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.036900 -6.518450 -6.518450 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.7 + 2 2 0 0.10E-01 0.73E-04 1.7 + 3 3 0 0.32E-01 0.14E-02 1.7 + 4 4 0 0.74E-02 0.77E-03 1.7 + 5 5 0 0.48E-03 0.11E-04 1.7 + 6 6 1 0.31E-04 0.25E-07 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.670310458 a.u. 18.2401 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53289 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70224 + Occ. 18 b2u --- Virt. 19 b1u -0.71194 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.670310458199 + Excited state energy = -2754.051788220137 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.7 + 2 2 0 0.48E-01 0.31E-02 1.7 + 3 3 0 0.63E-01 0.79E-02 1.7 + 4 4 0 0.34E-02 0.96E-03 1.7 + 5 5 0 0.17E-03 0.22E-05 1.7 + 6 6 1 0.82E-05 0.25E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.651517794 a.u. 17.7287 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70587 + Occ. 18 b2u --- Virt. 19 b1u -0.70777 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.651517793549 + Excited state energy = -2754.070580884788 + + + Task times cpu: 23.8s wall: 23.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 253.4 + Time prior to 1st pass: 253.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7211362341 -2.75D+03 4.52D-03 7.02D-03 254.1 + d= 0,ls=0.0,diis 2 -2754.7220643334 -9.28D-04 6.61D-04 4.61D-04 254.8 + d= 0,ls=0.0,diis 3 -2754.7220984826 -3.41D-05 7.52D-05 2.37D-06 255.5 + d= 0,ls=0.0,diis 4 -2754.7220986783 -1.96D-07 4.09D-06 8.53D-09 256.2 + + + Total DFT energy = -2754.722098678337 + One electron energy = -3828.872656833169 + Coulomb energy = 1171.086147137925 + Exchange-Corr. energy = -96.935588983092 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059301 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 Symmetry=b3u + MO Center= 2.9D-14, 1.4D-27, -2.0D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093572 5 Kr px 6 -0.451616 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.444352D+00 Symmetry=b2u + MO Center= -5.1D-25, -1.1D-11, -5.1D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093572 5 Kr py 7 -0.451616 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=ag + MO Center= 1.1D-30, -2.7D-28, 1.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961294 5 Kr dzz 18 -0.703712 5 Kr dxx + 21 -0.257582 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=b2g + MO Center= 9.5D-28, 4.2D-38, 8.6D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723743 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 Symmetry=b3g + MO Center= -7.3D-42, -6.5D-29, -1.5D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723743 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=b1g + MO Center= -1.5D-27, -6.0D-29, -8.6D-42, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723743 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=ag + MO Center= 8.5D-32, 5.8D-28, 4.5D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961292 5 Kr dyy 18 -0.703718 5 Kr dxx + 23 -0.257574 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 Symmetry=ag + MO Center= -1.6D-11, 5.7D-10, -1.6D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650584 5 Kr s 3 0.472531 5 Kr s + 5 -0.439622 5 Kr s 2 0.165623 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.748849D-01 Symmetry=b1u + MO Center= 6.2D-22, -4.3D-23, 1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891850 5 Kr pz 11 0.409867 5 Kr pz + 17 0.258830 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 Symmetry=b3u + MO Center= 1.6D-11, -4.3D-23, 6.2D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891861 5 Kr px 9 0.409871 5 Kr px + 15 0.258817 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.748717D-01 Symmetry=b2u + MO Center= 1.4D-21, -5.4D-10, 1.4D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891873 5 Kr py 10 0.409874 5 Kr py + 16 0.258803 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.056470D-01 Symmetry=b1u + MO Center= 1.1D-23, -7.5D-25, 1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273723 5 Kr pz 14 -1.098756 5 Kr pz + 11 -0.356790 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 Symmetry=b3u + MO Center= 1.1D-13, -7.5D-25, 1.1D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273726 5 Kr px 12 -1.098746 5 Kr px + 9 -0.356785 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.056909D-01 Symmetry=b2u + MO Center= 2.7D-22, -3.1D-11, 2.7D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273728 5 Kr py 13 -1.098737 5 Kr py + 10 -0.356781 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 Symmetry=ag + MO Center= -8.3D-28, 3.9D-25, 9.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640423 5 Kr s 4 1.893057 5 Kr s + 24 -0.756296 5 Kr dxx 27 -0.756324 5 Kr dyy + 29 -0.756268 5 Kr dzz 3 -0.327280 5 Kr s + 2 0.187640 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.589747D-01 Symmetry=ag + MO Center= 2.7D-27, -2.3D-26, 1.2D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984576 5 Kr dzz 24 -0.720735 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.213958 5 Kr dzz + 18 0.156630 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.589756D-01 Symmetry=b2g + MO Center= 7.2D-38, 1.7D-39, 1.7D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765463 5 Kr dxz 20 -0.383661 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 Symmetry=b3g + MO Center= 1.2D-38, -9.0D-39, -2.7D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765463 5 Kr dyz 22 -0.383661 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.589864D-01 Symmetry=b1g + MO Center= -2.4D-40, 1.3D-38, 1.2D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765463 5 Kr dxy 19 -0.383660 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.589874D-01 Symmetry=ag + MO Center= -1.3D-27, 1.3D-25, 1.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984542 5 Kr dyy 24 -0.720760 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.213959 5 Kr dyy + 18 0.156627 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 Symmetry=ag + MO Center= -1.6D-27, 3.4D-25, -4.9D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.950361 5 Kr s 24 -1.955484 5 Kr dxx + 27 -1.955486 5 Kr dyy 29 -1.955482 5 Kr dzz + 3 -0.925090 5 Kr s 4 -0.574250 5 Kr s + 2 -0.165518 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.036818 -6.518409 -6.518409 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.036736 -6.518368 -6.518368 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.036900 -6.518450 -6.518450 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.7 + 2 2 0 0.10E-01 0.73E-04 1.7 + 3 3 0 0.32E-01 0.14E-02 1.7 + 4 4 0 0.74E-02 0.77E-03 1.7 + 5 5 0 0.48E-03 0.11E-04 1.7 + 6 6 1 0.31E-04 0.25E-07 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.670310458 a.u. 18.2401 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53289 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70224 + Occ. 18 b2u --- Virt. 19 b1u -0.71194 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.670310458199 + Excited state energy = -2754.051788220137 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.7 + 2 2 0 0.48E-01 0.31E-02 1.7 + 3 3 0 0.63E-01 0.79E-02 1.7 + 4 4 0 0.34E-02 0.96E-03 1.7 + 5 5 0 0.16E-03 0.22E-05 1.7 + 6 6 1 0.82E-05 0.25E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.651465872 a.u. 17.7273 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70587 + Occ. 18 b2u --- Virt. 19 b1u -0.70776 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.651465871946 + Excited state energy = -2754.070632806391 + + + Task times cpu: 23.8s wall: 23.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 277.2 + Time prior to 1st pass: 277.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7211362341 -2.75D+03 4.52D-03 7.02D-03 277.9 + d= 0,ls=0.0,diis 2 -2754.7220643334 -9.28D-04 6.61D-04 4.61D-04 278.6 + d= 0,ls=0.0,diis 3 -2754.7220984826 -3.41D-05 7.52D-05 2.37D-06 279.2 + d= 0,ls=0.0,diis 4 -2754.7220986783 -1.96D-07 4.09D-06 8.53D-09 279.9 + + + Total DFT energy = -2754.722098678337 + One electron energy = -3828.872656833169 + Coulomb energy = 1171.086147137925 + Exchange-Corr. energy = -96.935588983092 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059301 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 Symmetry=b3u + MO Center= 2.9D-14, 1.4D-27, -2.0D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093572 5 Kr px 6 -0.451616 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.444352D+00 Symmetry=b2u + MO Center= -5.1D-25, -1.1D-11, -5.1D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093572 5 Kr py 7 -0.451616 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=ag + MO Center= 1.1D-30, -2.7D-28, 1.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961294 5 Kr dzz 18 -0.703712 5 Kr dxx + 21 -0.257582 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=b2g + MO Center= 9.5D-28, 4.2D-38, 8.6D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723743 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 Symmetry=b3g + MO Center= -7.3D-42, -6.5D-29, -1.5D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723743 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=b1g + MO Center= -1.5D-27, -6.0D-29, -8.6D-42, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723743 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=ag + MO Center= 8.5D-32, 5.8D-28, 4.5D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961292 5 Kr dyy 18 -0.703718 5 Kr dxx + 23 -0.257574 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 Symmetry=ag + MO Center= -1.6D-11, 5.7D-10, -1.6D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650584 5 Kr s 3 0.472531 5 Kr s + 5 -0.439622 5 Kr s 2 0.165623 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.748849D-01 Symmetry=b1u + MO Center= 6.2D-22, -4.3D-23, 1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891850 5 Kr pz 11 0.409867 5 Kr pz + 17 0.258830 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 Symmetry=b3u + MO Center= 1.6D-11, -4.3D-23, 6.2D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891861 5 Kr px 9 0.409871 5 Kr px + 15 0.258817 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.748717D-01 Symmetry=b2u + MO Center= 1.4D-21, -5.4D-10, 1.4D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891873 5 Kr py 10 0.409874 5 Kr py + 16 0.258803 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.056470D-01 Symmetry=b1u + MO Center= 1.1D-23, -7.5D-25, 1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273723 5 Kr pz 14 -1.098756 5 Kr pz + 11 -0.356790 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 Symmetry=b3u + MO Center= 1.1D-13, -7.5D-25, 1.1D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273726 5 Kr px 12 -1.098746 5 Kr px + 9 -0.356785 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.056909D-01 Symmetry=b2u + MO Center= 2.7D-22, -3.1D-11, 2.7D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273728 5 Kr py 13 -1.098737 5 Kr py + 10 -0.356781 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 Symmetry=ag + MO Center= -8.3D-28, 3.9D-25, 9.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640423 5 Kr s 4 1.893057 5 Kr s + 24 -0.756296 5 Kr dxx 27 -0.756324 5 Kr dyy + 29 -0.756268 5 Kr dzz 3 -0.327280 5 Kr s + 2 0.187640 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.589747D-01 Symmetry=ag + MO Center= 2.7D-27, -2.3D-26, 1.2D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984576 5 Kr dzz 24 -0.720735 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.213958 5 Kr dzz + 18 0.156630 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.589756D-01 Symmetry=b2g + MO Center= 7.2D-38, 1.7D-39, 1.7D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765463 5 Kr dxz 20 -0.383661 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 Symmetry=b3g + MO Center= 1.2D-38, -9.0D-39, -2.7D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765463 5 Kr dyz 22 -0.383661 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.589864D-01 Symmetry=b1g + MO Center= -2.4D-40, 1.3D-38, 1.2D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765463 5 Kr dxy 19 -0.383660 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.589874D-01 Symmetry=ag + MO Center= -1.3D-27, 1.3D-25, 1.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984542 5 Kr dyy 24 -0.720760 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.213959 5 Kr dyy + 18 0.156627 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 Symmetry=ag + MO Center= -1.6D-27, 3.4D-25, -4.9D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.950361 5 Kr s 24 -1.955484 5 Kr dxx + 27 -1.955486 5 Kr dyy 29 -1.955482 5 Kr dzz + 3 -0.925090 5 Kr s 4 -0.574250 5 Kr s + 2 -0.165518 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.036818 -6.518409 -6.518409 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.036736 -6.518368 -6.518368 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.036900 -6.518450 -6.518450 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.7 + 2 2 0 0.10E-01 0.73E-04 1.7 + 3 3 0 0.32E-01 0.14E-02 1.7 + 4 4 0 0.74E-02 0.77E-03 1.7 + 5 5 0 0.48E-03 0.11E-04 1.7 + 6 6 1 0.31E-04 0.25E-07 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.670310458 a.u. 18.2401 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53289 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70224 + Occ. 18 b2u --- Virt. 19 b1u -0.71194 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.670310458199 + Excited state energy = -2754.051788220137 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 1.7 + 2 2 0 0.50E-01 0.32E-02 1.7 + 3 3 0 0.62E-01 0.80E-02 1.7 + 4 4 0 0.33E-02 0.93E-03 1.7 + 5 5 0 0.16E-03 0.21E-05 1.7 + 6 6 1 0.81E-05 0.24E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.651080517 a.u. 17.7168 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70589 + Occ. 18 b2u --- Virt. 19 b1u -0.70775 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.651080517115 + Excited state energy = -2754.071018161222 + + + Task times cpu: 23.5s wall: 23.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 300.7 + Time prior to 1st pass: 300.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7211362341 -2.75D+03 4.52D-03 7.02D-03 301.4 + d= 0,ls=0.0,diis 2 -2754.7220643334 -9.28D-04 6.61D-04 4.61D-04 302.1 + d= 0,ls=0.0,diis 3 -2754.7220984826 -3.41D-05 7.52D-05 2.37D-06 302.8 + d= 0,ls=0.0,diis 4 -2754.7220986783 -1.96D-07 4.09D-06 8.53D-09 303.4 + + + Total DFT energy = -2754.722098678337 + One electron energy = -3828.872656833169 + Coulomb energy = 1171.086147137925 + Exchange-Corr. energy = -96.935588983092 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059301 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.444353D+00 Symmetry=b3u + MO Center= 2.9D-14, 1.4D-27, -2.0D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093572 5 Kr px 6 -0.451616 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.444352D+00 Symmetry=b2u + MO Center= -5.1D-25, -1.1D-11, -5.1D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093572 5 Kr py 7 -0.451616 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=ag + MO Center= 1.1D-30, -2.7D-28, 1.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961294 5 Kr dzz 18 -0.703712 5 Kr dxx + 21 -0.257582 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.919391D+00 Symmetry=b2g + MO Center= 9.5D-28, 4.2D-38, 8.6D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723743 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.919390D+00 Symmetry=b3g + MO Center= -7.3D-42, -6.5D-29, -1.5D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723743 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=b1g + MO Center= -1.5D-27, -6.0D-29, -8.6D-42, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723743 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.919389D+00 Symmetry=ag + MO Center= 8.5D-32, 5.8D-28, 4.5D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961292 5 Kr dyy 18 -0.703718 5 Kr dxx + 23 -0.257574 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.208415D+00 Symmetry=ag + MO Center= -1.6D-11, 5.7D-10, -1.6D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650584 5 Kr s 3 0.472531 5 Kr s + 5 -0.439622 5 Kr s 2 0.165623 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.748849D-01 Symmetry=b1u + MO Center= 6.2D-22, -4.3D-23, 1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891850 5 Kr pz 11 0.409867 5 Kr pz + 17 0.258830 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.748783D-01 Symmetry=b3u + MO Center= 1.6D-11, -4.3D-23, 6.2D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891861 5 Kr px 9 0.409871 5 Kr px + 15 0.258817 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.748717D-01 Symmetry=b2u + MO Center= 1.4D-21, -5.4D-10, 1.4D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891873 5 Kr py 10 0.409874 5 Kr py + 16 0.258803 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.056470D-01 Symmetry=b1u + MO Center= 1.1D-23, -7.5D-25, 1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273723 5 Kr pz 14 -1.098756 5 Kr pz + 11 -0.356790 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.056689D-01 Symmetry=b3u + MO Center= 1.1D-13, -7.5D-25, 1.1D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273726 5 Kr px 12 -1.098746 5 Kr px + 9 -0.356785 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.056909D-01 Symmetry=b2u + MO Center= 2.7D-22, -3.1D-11, 2.7D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273728 5 Kr py 13 -1.098737 5 Kr py + 10 -0.356781 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.140703D-01 Symmetry=ag + MO Center= -8.3D-28, 3.9D-25, 9.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640423 5 Kr s 4 1.893057 5 Kr s + 24 -0.756296 5 Kr dxx 27 -0.756324 5 Kr dyy + 29 -0.756268 5 Kr dzz 3 -0.327280 5 Kr s + 2 0.187640 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.589747D-01 Symmetry=ag + MO Center= 2.7D-27, -2.3D-26, 1.2D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984576 5 Kr dzz 24 -0.720735 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.213958 5 Kr dzz + 18 0.156630 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.589756D-01 Symmetry=b2g + MO Center= 7.2D-38, 1.7D-39, 1.7D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765463 5 Kr dxz 20 -0.383661 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.589810D-01 Symmetry=b3g + MO Center= 1.2D-38, -9.0D-39, -2.7D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765463 5 Kr dyz 22 -0.383661 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.589864D-01 Symmetry=b1g + MO Center= -2.4D-40, 1.3D-38, 1.2D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765463 5 Kr dxy 19 -0.383660 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.589874D-01 Symmetry=ag + MO Center= -1.3D-27, 1.3D-25, 1.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984542 5 Kr dyy 24 -0.720760 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.213959 5 Kr dyy + 18 0.156627 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.050117D+00 Symmetry=ag + MO Center= -1.6D-27, 3.4D-25, -4.9D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.950361 5 Kr s 24 -1.955484 5 Kr dxx + 27 -1.955486 5 Kr dyy 29 -1.955482 5 Kr dzz + 3 -0.925090 5 Kr s 4 -0.574250 5 Kr s + 2 -0.165518 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.036818 -6.518409 -6.518409 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.036736 -6.518368 -6.518368 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.036900 -6.518450 -6.518450 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.7 + 2 2 0 0.10E-01 0.73E-04 1.7 + 3 3 0 0.32E-01 0.14E-02 1.7 + 4 4 0 0.74E-02 0.77E-03 1.7 + 5 5 0 0.48E-03 0.11E-04 1.7 + 6 6 1 0.31E-04 0.25E-07 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.670310458 a.u. 18.2401 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53289 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70224 + Occ. 18 b2u --- Virt. 19 b1u -0.71194 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.670310458199 + Excited state energy = -2754.051788220137 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.681 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.7 + 2 2 0 0.49E-01 0.31E-02 1.7 + 3 3 0 0.63E-01 0.79E-02 1.7 + 4 4 0 0.34E-02 0.95E-03 1.7 + 5 5 0 0.16E-03 0.22E-05 1.7 + 6 6 1 0.82E-05 0.25E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.722098678337 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.651386794 a.u. 17.7251 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70588 + Occ. 18 b2u --- Virt. 19 b1u -0.70776 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.722098678337 + Excitation energy = 0.651386793665 + Excited state energy = -2754.070711884672 + + + Task times cpu: 23.5s wall: 23.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 324.3 + Time prior to 1st pass: 324.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7064965712 -2.75D+03 4.47D-03 6.90D-03 324.9 + d= 0,ls=0.0,diis 2 -2754.7074040709 -9.07D-04 6.55D-04 4.52D-04 325.6 + d= 0,ls=0.0,diis 3 -2754.7074375478 -3.35D-05 7.42D-05 2.30D-06 326.3 + d= 0,ls=0.0,diis 4 -2754.7074377383 -1.90D-07 4.04D-06 8.35D-09 327.0 + + + Total DFT energy = -2754.707437738277 + One electron energy = -3828.861574350089 + Coulomb energy = 1171.074612878379 + Exchange-Corr. energy = -96.920476266567 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059295 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.444168D+00 Symmetry=b3u + MO Center= -4.1D-17, 1.5D-32, -2.5D-32, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093572 5 Kr px 6 -0.451616 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.444167D+00 Symmetry=b2u + MO Center= -4.2D-31, 1.1D-15, 5.2D-31, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093572 5 Kr py 7 -0.451616 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.919211D+00 Symmetry=ag + MO Center= 9.4D-33, -2.0D-31, 5.1D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961294 5 Kr dzz 18 -0.703712 5 Kr dxx + 21 -0.257582 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.919211D+00 Symmetry=b2g + MO Center= -2.0D-32, 7.5D-46, -8.7D-34, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723743 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.919210D+00 Symmetry=b3g + MO Center= 1.1D-45, 6.3D-33, 1.3D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723743 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.919210D+00 Symmetry=b1g + MO Center= -5.0D-32, -2.1D-34, -3.9D-48, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723743 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.919210D+00 Symmetry=ag + MO Center= -1.9D-33, 3.1D-30, -2.1D-33, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961291 5 Kr dyy 18 -0.703718 5 Kr dxx + 23 -0.257574 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.208259D+00 Symmetry=ag + MO Center= -9.8D-33, 8.3D-31, -3.0D-32, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650465 5 Kr s 3 0.472541 5 Kr s + 5 -0.439809 5 Kr s 2 0.165611 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.747694D-01 Symmetry=b1u + MO Center= 3.1D-30, -4.5D-32, -8.2D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891708 5 Kr pz 11 0.409821 5 Kr pz + 17 0.258995 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.747628D-01 Symmetry=b3u + MO Center= -3.0D-18, -9.9D-32, 1.1D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891719 5 Kr px 9 0.409825 5 Kr px + 15 0.258981 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.747562D-01 Symmetry=b2u + MO Center= 9.3D-30, 2.7D-16, 1.5D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891731 5 Kr py 10 0.409828 5 Kr py + 16 0.258968 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.056365D-01 Symmetry=b1u + MO Center= 8.4D-32, -1.2D-33, 1.0D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273690 5 Kr pz 14 -1.098871 5 Kr pz + 11 -0.356842 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.056584D-01 Symmetry=b3u + MO Center= 4.0D-18, -3.0D-32, 3.3D-31, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273692 5 Kr px 12 -1.098862 5 Kr px + 9 -0.356838 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.056803D-01 Symmetry=b2u + MO Center= 5.5D-30, -7.4D-16, 8.7D-31, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273695 5 Kr py 13 -1.098853 5 Kr py + 10 -0.356834 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.140349D-01 Symmetry=ag + MO Center= 6.2D-32, -1.8D-29, 7.0D-32, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640555 5 Kr s 4 1.893072 5 Kr s + 24 -0.756376 5 Kr dxx 27 -0.756404 5 Kr dyy + 29 -0.756348 5 Kr dzz 3 -0.327285 5 Kr s + 2 0.187643 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.590645D-01 Symmetry=ag + MO Center= -2.1D-34, -1.8D-32, 1.9D-32, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984576 5 Kr dzz 24 -0.720735 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.213959 5 Kr dzz + 18 0.156631 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.590654D-01 Symmetry=b2g + MO Center= 7.4D-46, -3.6D-44, 5.6D-46, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765463 5 Kr dxz 20 -0.383661 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.590708D-01 Symmetry=b3g + MO Center= -1.9D-45, -6.1D-48, 2.0D-45, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765463 5 Kr dyz 22 -0.383661 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.590762D-01 Symmetry=b1g + MO Center= 1.0D-44, -3.9D-47, -1.4D-46, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765463 5 Kr dxy 19 -0.383661 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.590771D-01 Symmetry=ag + MO Center= -1.3D-33, -4.3D-31, 3.2D-33, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984542 5 Kr dyy 24 -0.720760 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.213960 5 Kr dyy + 18 0.156627 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.050196D+00 Symmetry=ag + MO Center= 2.1D-32, -2.4D-29, -2.3D-32, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.950223 5 Kr s 24 -1.955456 5 Kr dxx + 27 -1.955458 5 Kr dyy 29 -1.955454 5 Kr dzz + 3 -0.925058 5 Kr s 4 -0.574337 5 Kr s + 2 -0.165530 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.038982 -6.519491 -6.519491 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.038900 -6.519450 -6.519450 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.039064 -6.519532 -6.519532 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.678 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.7 + 2 2 0 0.99E-02 0.72E-04 1.7 + 3 3 0 0.32E-01 0.14E-02 1.7 + 4 4 0 0.74E-02 0.77E-03 1.7 + 5 5 0 0.48E-03 0.11E-04 1.7 + 6 6 1 0.31E-04 0.25E-07 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.707437738277 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.670186851 a.u. 18.2367 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53332 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70222 + Occ. 18 b2u --- Virt. 19 b1u -0.71195 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.707437738277 + Excitation energy = 0.670186851106 + Excited state energy = -2754.037250887171 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.678 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.7 + 2 2 0 0.48E-01 0.30E-02 1.7 + 3 3 0 0.64E-01 0.78E-02 1.7 + 4 4 0 0.34E-02 0.97E-03 1.7 + 5 5 0 0.17E-03 0.22E-05 1.7 + 6 6 1 0.83E-05 0.25E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.707437738277 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.651538864 a.u. 17.7293 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70586 + Occ. 18 b2u --- Virt. 19 b1u -0.70777 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.707437738277 + Excitation energy = 0.651538864224 + Excited state energy = -2754.055898874053 + + + Task times cpu: 23.3s wall: 23.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 347.6 + Time prior to 1st pass: 347.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.8713281589 -2.75D+03 3.78D-03 4.68D-03 348.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.8719706123 -6.42D-04 5.38D-04 3.12D-04 349.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.8711742711 7.96D-04 2.82D-04 1.44D-05 350.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.8711775996 -3.33D-06 2.77D-05 5.68D-07 351.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.8711776698 -7.02D-08 5.95D-06 6.28D-09 352.7 + + + Total DFT energy = -2753.871177669772 + One electron energy = -3828.730723668272 + Coulomb energy = 1170.937096205680 + Exchange-Corr. energy = -96.077550207180 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059323 + + Total iterative time = 5.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.425860D+00 Symmetry=b3u + MO Center= 4.8D-16, -1.8D-30, 3.1D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093409 5 Kr px 6 -0.451640 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.425859D+00 Symmetry=b2u + MO Center= 6.5D-29, -3.4D-14, 6.9D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093409 5 Kr py 7 -0.451640 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.906145D+00 Symmetry=ag + MO Center= 5.3D-31, -1.1D-30, 5.3D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961265 5 Kr dzz 18 -0.703691 5 Kr dxx + 21 -0.257573 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.906145D+00 Symmetry=b2g + MO Center= -4.5D-30, 2.3D-43, 4.2D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723691 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.906144D+00 Symmetry=b3g + MO Center= -1.7D-45, 4.0D-31, 8.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723691 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.906143D+00 Symmetry=b1g + MO Center= 7.1D-30, -5.3D-32, 2.1D-45, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723691 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.906143D+00 Symmetry=ag + MO Center= 2.4D-31, 3.0D-30, -1.9D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961263 5 Kr dyy 18 -0.703696 5 Kr dxx + 23 -0.257567 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.198100D+00 Symmetry=ag + MO Center= 4.6D-13, -1.3D-11, 4.6D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648798 5 Kr s 3 0.471394 5 Kr s + 5 -0.441740 5 Kr s 2 0.165733 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.654372D-01 Symmetry=b1u + MO Center= -1.1D-25, 7.5D-27, -4.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.890685 5 Kr pz 11 0.409752 5 Kr pz + 17 0.260181 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.654306D-01 Symmetry=b3u + MO Center= -4.5D-13, 7.5D-27, -1.1D-25, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.890697 5 Kr px 9 0.409756 5 Kr px + 15 0.260167 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.654240D-01 Symmetry=b2u + MO Center= -2.1D-25, 1.2D-11, -2.1D-25, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890708 5 Kr py 10 0.409759 5 Kr py + 16 0.260154 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.168348D-01 Symmetry=b1u + MO Center= -6.6D-28, 4.2D-29, -4.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273449 5 Kr pz 14 -1.099704 5 Kr pz + 11 -0.357417 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.168569D-01 Symmetry=b3u + MO Center= -4.1D-15, 4.0D-29, -6.5D-28, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273451 5 Kr px 12 -1.099694 5 Kr px + 9 -0.357413 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.168790D-01 Symmetry=b2u + MO Center= -2.1D-26, 4.5D-13, -2.1D-26, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273454 5 Kr py 13 -1.099685 5 Kr py + 10 -0.357408 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.205053D-01 Symmetry=ag + MO Center= -8.4D-26, 4.0D-27, 5.0D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.644628 5 Kr s 4 1.893191 5 Kr s + 24 -0.758587 5 Kr dxx 27 -0.758614 5 Kr dyy + 29 -0.758559 5 Kr dzz 3 -0.328501 5 Kr s + 2 0.187774 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.680537D-01 Symmetry=ag + MO Center= -3.4D-29, 6.5D-28, 4.6D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984573 5 Kr dzz 24 -0.720733 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.214088 5 Kr dzz + 18 0.156725 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.680546D-01 Symmetry=b2g + MO Center= 1.9D-40, 9.0D-42, 3.0D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765458 5 Kr dxz 20 -0.383893 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.680600D-01 Symmetry=b3g + MO Center= -1.4D-43, -8.5D-42, -1.5D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765458 5 Kr dyz 22 -0.383893 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.680654D-01 Symmetry=b1g + MO Center= -9.7D-42, -1.5D-39, 5.1D-42, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765458 5 Kr dxy 19 -0.383893 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.680664D-01 Symmetry=ag + MO Center= 2.6D-29, -1.3D-27, -1.1D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984539 5 Kr dyy 24 -0.720757 5 Kr dxx + 29 -0.263841 5 Kr dzz 21 -0.214089 5 Kr dyy + 18 0.156722 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.062102D+00 Symmetry=ag + MO Center= 4.4D-29, 9.8D-27, 1.2D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.946315 5 Kr s 24 -1.954671 5 Kr dxx + 27 -1.954673 5 Kr dyy 29 -1.954669 5 Kr dzz + 3 -0.924344 5 Kr s 4 -0.577054 5 Kr s + 2 -0.166124 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.056758 -6.528379 -6.528379 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.056675 -6.528338 -6.528338 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.056840 -6.528420 -6.528420 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.565 0.417 26.729 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 2.1 + 2 2 0 0.14E-01 0.10E-03 2.1 + 3 3 0 0.31E-01 0.19E-02 2.1 + 4 4 0 0.63E-02 0.63E-03 2.1 + 5 5 0 0.41E-03 0.82E-05 2.1 + 6 6 1 0.26E-04 0.18E-07 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.871177669772 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.671093132 a.u. 18.2614 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53663 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70302 + Occ. 18 b2u --- Virt. 19 b1u -0.71116 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.871177669772 + Excitation energy = 0.671093132157 + Excited state energy = -2753.200084537615 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.565 0.417 26.729 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 2.1 + 2 2 0 0.29E-01 0.15E-02 2.1 + 3 3 0 0.80E-01 0.58E-02 2.1 + 4 4 0 0.46E-02 0.17E-02 2.1 + 5 5 0 0.22E-03 0.40E-05 2.1 + 6 6 1 0.11E-04 0.47E-08 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.871177669772 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.658941544 a.u. 17.9307 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70552 + Occ. 18 b2u --- Virt. 19 b1u -0.70807 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.871177669772 + Excitation energy = 0.658941543895 + Excited state energy = -2753.212236125877 + + + Task times cpu: 31.4s wall: 31.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 379.0 + Time prior to 1st pass: 379.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.8205629477 -2.75D+03 3.75D-03 5.00D-03 380.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.8211949995 -6.32D-04 5.36D-04 3.04D-04 381.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.8201080310 1.09D-03 3.47D-04 2.49D-05 382.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.8201140182 -5.99D-06 3.07D-05 8.61D-07 383.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.8201140956 -7.74D-08 1.32D-05 2.88D-08 384.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.8201141016 -6.03D-09 2.35D-06 1.02D-09 385.1 + + + Total DFT energy = -2753.820114101619 + One electron energy = -3828.737943943392 + Coulomb energy = 1170.944417039492 + Exchange-Corr. energy = -96.026587197719 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059339 + + Total iterative time = 6.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.424750D+00 Symmetry=b3u + MO Center= 3.6D-16, -4.8D-31, 5.3D-30, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093383 5 Kr px 6 -0.451642 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.424749D+00 Symmetry=b2u + MO Center= 5.5D-29, -2.4D-14, 5.8D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093383 5 Kr py 7 -0.451642 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.905943D+00 Symmetry=ag + MO Center= -2.8D-32, 8.9D-31, 2.3D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961262 5 Kr dzz 18 -0.703690 5 Kr dxx + 21 -0.257572 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.905943D+00 Symmetry=b2g + MO Center= 2.4D-30, 3.9D-43, 9.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723687 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.905942D+00 Symmetry=b3g + MO Center= -8.0D-45, -1.4D-31, 1.4D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723687 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.905941D+00 Symmetry=b1g + MO Center= 1.1D-29, -6.0D-31, -3.4D-45, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723687 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.905941D+00 Symmetry=ag + MO Center= 6.7D-32, 8.2D-31, 2.5D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961261 5 Kr dyy 18 -0.703695 5 Kr dxx + 23 -0.257566 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.197975D+00 Symmetry=ag + MO Center= 5.9D-11, -1.7D-09, 5.9D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648777 5 Kr s 3 0.471347 5 Kr s + 5 -0.442036 5 Kr s 2 0.165780 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.653272D-01 Symmetry=b1u + MO Center= -1.6D-21, 1.1D-22, -5.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.890875 5 Kr pz 11 0.409854 5 Kr pz + 17 0.259961 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.653206D-01 Symmetry=b3u + MO Center= -5.8D-11, 1.1D-22, -1.6D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.890887 5 Kr px 9 0.409858 5 Kr px + 15 0.259948 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.653140D-01 Symmetry=b2u + MO Center= -2.9D-21, 1.6D-09, -2.9D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890898 5 Kr py 10 0.409861 5 Kr py + 16 0.259934 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.178148D-01 Symmetry=b1u + MO Center= -3.5D-23, 2.3D-24, -3.9D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273494 5 Kr pz 14 -1.099550 5 Kr pz + 11 -0.357377 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.178370D-01 Symmetry=b3u + MO Center= -4.0D-13, 2.3D-24, -3.5D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273496 5 Kr px 12 -1.099541 5 Kr px + 9 -0.357372 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.178591D-01 Symmetry=b2u + MO Center= -3.4D-22, 5.7D-11, -3.4D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273499 5 Kr py 13 -1.099532 5 Kr py + 10 -0.357368 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.202975D-01 Symmetry=ag + MO Center= -3.9D-26, 1.1D-24, -1.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.644496 5 Kr s 4 1.893272 5 Kr s + 24 -0.758525 5 Kr dxx 27 -0.758552 5 Kr dyy + 29 -0.758498 5 Kr dzz 3 -0.328605 5 Kr s + 2 0.187819 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.682203D-01 Symmetry=ag + MO Center= 9.6D-27, -6.6D-26, -6.6D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984573 5 Kr dzz 24 -0.720733 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.214098 5 Kr dzz + 18 0.156733 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.682213D-01 Symmetry=b2g + MO Center= 6.9D-37, -2.6D-39, 1.1D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765457 5 Kr dxz 20 -0.383911 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.682266D-01 Symmetry=b3g + MO Center= -2.0D-40, 4.6D-40, -6.0D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765457 5 Kr dyz 22 -0.383911 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.682320D-01 Symmetry=b1g + MO Center= -1.2D-36, 1.1D-38, -2.0D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765457 5 Kr dxy 19 -0.383911 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.682330D-01 Symmetry=ag + MO Center= 2.6D-27, 1.2D-25, -3.4D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984539 5 Kr dyy 24 -0.720757 5 Kr dxx + 29 -0.263841 5 Kr dzz 21 -0.214099 5 Kr dyy + 18 0.156729 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.062656D+00 Symmetry=ag + MO Center= 2.4D-27, -6.4D-25, 2.6D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.946392 5 Kr s 24 -1.954697 5 Kr dxx + 27 -1.954699 5 Kr dyy 29 -1.954694 5 Kr dzz + 3 -0.924324 5 Kr s 4 -0.577010 5 Kr s + 2 -0.166154 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.054246 -6.527123 -6.527123 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.054164 -6.527082 -6.527082 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.054329 -6.527164 -6.527164 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.565 0.418 26.752 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 2.1 + 2 2 0 0.15E-01 0.11E-03 2.1 + 3 3 0 0.30E-01 0.21E-02 2.1 + 4 4 0 0.60E-02 0.59E-03 2.1 + 5 5 0 0.39E-03 0.75E-05 2.1 + 6 6 1 0.25E-04 0.16E-07 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.820114101619 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.671699688 a.u. 18.2779 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53609 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70322 + Occ. 18 b2u --- Virt. 19 b1u -0.71097 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.820114101619 + Excitation energy = 0.671699687547 + Excited state energy = -2753.148414414072 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.565 0.418 26.752 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 2.1 + 2 2 0 0.26E-01 0.13E-02 2.1 + 3 3 0 0.83E-01 0.52E-02 2.1 + 4 4 0 0.49E-02 0.19E-02 2.1 + 5 5 0 0.24E-03 0.46E-05 2.1 + 6 6 1 0.12E-04 0.55E-08 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.820114101619 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.661078803 a.u. 17.9889 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70542 + Occ. 18 b2u --- Virt. 19 b1u -0.70817 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.820114101619 + Excitation energy = 0.661078802824 + Excited state energy = -2753.159035298795 + + + Task times cpu: 32.4s wall: 32.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 411.4 + Time prior to 1st pass: 411.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.1886174900 -2.75D+03 2.53D-03 1.91D-03 412.2 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.1889089721 -2.91D-04 3.92D-04 1.47D-04 413.0 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.1889208668 -1.19D-05 3.54D-05 4.26D-07 413.7 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.1889208970 -3.02D-08 2.98D-06 1.43D-09 414.5 + + + Total DFT energy = -2753.188920896995 + One electron energy = -3828.395998189615 + Coulomb energy = 1170.587562110808 + Exchange-Corr. energy = -95.380484818188 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059132 + + Total iterative time = 3.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.415249D+00 Symmetry=b3u + MO Center= 8.3D-13, -2.1D-25, 3.0D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093294 5 Kr px 6 -0.451608 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.415248D+00 Symmetry=b2u + MO Center= 4.1D-24, -1.6D-11, 4.1D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093294 5 Kr py 7 -0.451608 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.891808D+00 Symmetry=ag + MO Center= 2.2D-29, 4.7D-29, -2.3D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961176 5 Kr dzz 18 -0.703624 5 Kr dxx + 21 -0.257552 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.891808D+00 Symmetry=b2g + MO Center= 1.2D-25, -1.9D-36, 1.2D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723530 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.891808D+00 Symmetry=b3g + MO Center= 4.2D-40, -8.5D-27, 1.7D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723530 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.891807D+00 Symmetry=b1g + MO Center= 1.7D-25, -8.5D-27, 4.2D-40, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723530 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.891807D+00 Symmetry=ag + MO Center= -6.5D-29, -1.6D-27, -1.2D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961172 5 Kr dyy 18 -0.703633 5 Kr dxx + 23 -0.257540 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.189909D+00 Symmetry=ag + MO Center= 4.2D-13, -8.7D-12, 4.2D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648413 5 Kr s 3 0.474621 5 Kr s + 5 -0.446793 5 Kr s 2 0.165618 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.568365D-01 Symmetry=b1u + MO Center= 5.0D-23, -3.4D-24, -3.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.886203 5 Kr pz 11 0.408481 5 Kr pz + 17 0.265361 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.568298D-01 Symmetry=b3u + MO Center= -3.5D-13, -3.4D-24, 5.0D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.886215 5 Kr px 9 0.408485 5 Kr px + 15 0.265347 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.568232D-01 Symmetry=b2u + MO Center= 7.0D-23, 7.2D-12, 7.0D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.886226 5 Kr py 10 0.408489 5 Kr py + 16 0.265334 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.141096D-01 Symmetry=b1u + MO Center= 1.3D-23, -9.1D-25, -8.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272380 5 Kr pz 14 -1.103321 5 Kr pz + 11 -0.359216 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.141313D-01 Symmetry=b3u + MO Center= -8.6D-14, -9.1D-25, 1.3D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272382 5 Kr px 12 -1.103312 5 Kr px + 9 -0.359212 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.141529D-01 Symmetry=b2u + MO Center= 1.9D-23, 1.8D-12, 1.9D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272385 5 Kr py 13 -1.103302 5 Kr py + 10 -0.359208 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.243622D-01 Symmetry=ag + MO Center= 9.9D-28, 4.9D-24, 1.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.650160 5 Kr s 4 1.892063 5 Kr s + 24 -0.761463 5 Kr dxx 27 -0.761490 5 Kr dyy + 29 -0.761437 5 Kr dzz 3 -0.327476 5 Kr s + 2 0.187331 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.777880D-01 Symmetry=ag + MO Center= -1.8D-29, 4.3D-28, 5.3D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984563 5 Kr dzz 24 -0.720726 5 Kr dxx + 27 -0.263778 5 Kr dyy 23 -0.214490 5 Kr dzz + 18 0.157020 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.777890D-01 Symmetry=b2g + MO Center= -9.2D-39, 5.0D-40, 1.8D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765440 5 Kr dxz 20 -0.384614 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.777944D-01 Symmetry=b3g + MO Center= -4.5D-41, -1.5D-39, 7.1D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765440 5 Kr dyz 22 -0.384614 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.777998D-01 Symmetry=b1g + MO Center= 5.7D-38, -4.7D-39, -9.6D-42, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765440 5 Kr dxy 19 -0.384614 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.778007D-01 Symmetry=ag + MO Center= 6.8D-30, 1.9D-28, 8.1D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984530 5 Kr dyy 24 -0.720750 5 Kr dxx + 29 -0.263838 5 Kr dzz 21 -0.214491 5 Kr dyy + 18 0.157016 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.064989D+00 Symmetry=ag + MO Center= 1.2D-27, -1.8D-26, 1.1D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.940790 5 Kr s 24 -1.953576 5 Kr dxx + 27 -1.953578 5 Kr dyy 29 -1.953573 5 Kr dzz + 3 -0.924201 5 Kr s 4 -0.578677 5 Kr s + 2 -0.166098 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.120117 -6.560058 -6.560058 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.120034 -6.560017 -6.560017 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.120200 -6.560100 -6.560100 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.557 0.414 26.420 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.8 + 2 2 0 0.74E-03 0.24E-04 1.8 + 3 3 0 0.13E-03 0.32E-06 1.9 + 4 4 0 0.48E-03 0.66E-07 1.8 + 5 5 0 0.84E-02 0.13E-04 1.9 + 6 6 0 0.10E-02 0.14E-04 1.8 + 7 7 1 0.11E-04 0.19E-07 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.188920896995 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.664798016 a.u. 18.0901 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00001 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.42556 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.48589 + Occ. 18 b2u --- Virt. 19 b1u 0.87402 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.188920896995 + Excitation energy = 0.664798016287 + Excited state energy = -2752.524122880709 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.557 0.414 26.420 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.8 + 2 2 0 0.46E-01 0.29E-02 1.8 + 3 3 0 0.65E-01 0.78E-02 1.8 + 4 4 0 0.34E-02 0.10E-02 1.8 + 5 5 0 0.17E-03 0.22E-05 1.8 + 6 6 1 0.84E-05 0.26E-08 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.188920896995 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.642060173 a.u. 17.4714 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70585 + Occ. 18 b2u --- Virt. 19 b1u -0.70778 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.188920896995 + Excitation energy = 0.642060173189 + Excited state energy = -2752.546860723806 + + + Task times cpu: 27.8s wall: 27.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 439.2 + Time prior to 1st pass: 439.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7046650190 -2.75D+03 4.38D-03 6.78D-03 439.9 + d= 0,ls=0.0,diis 2 -2754.7055247465 -8.60D-04 6.45D-04 4.36D-04 440.5 + d= 0,ls=0.0,diis 3 -2754.7055571300 -3.24D-05 7.27D-05 2.18D-06 441.2 + d= 0,ls=0.0,diis 4 -2754.7055573142 -1.84D-07 4.01D-06 8.19D-09 441.9 + + + Total DFT energy = -2754.705557314166 + One electron energy = -3828.843067490685 + Coulomb energy = 1171.055446403748 + Exchange-Corr. energy = -96.917936227228 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059282 + + Total iterative time = 2.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.444574D+00 Symmetry=b3u + MO Center= 3.2D-14, 1.7D-27, -2.4D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093582 5 Kr px 6 -0.451617 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.444573D+00 Symmetry=b2u + MO Center= -5.6D-25, -1.1D-11, -5.5D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093582 5 Kr py 7 -0.451617 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.919612D+00 Symmetry=ag + MO Center= 2.5D-30, 3.2D-28, -1.0D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961299 5 Kr dzz 18 -0.703716 5 Kr dxx + 21 -0.257583 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.919612D+00 Symmetry=b2g + MO Center= 2.7D-27, 5.5D-38, 2.6D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723752 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.919611D+00 Symmetry=b3g + MO Center= -1.1D-41, -1.9D-28, 5.2D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723752 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.919610D+00 Symmetry=b1g + MO Center= 5.2D-28, -1.9D-28, -6.8D-42, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723752 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.919610D+00 Symmetry=ag + MO Center= 5.9D-31, 1.1D-27, 5.8D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961297 5 Kr dyy 18 -0.703722 5 Kr dxx + 23 -0.257575 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.208237D+00 Symmetry=ag + MO Center= -1.6D-11, 5.7D-10, -1.6D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650140 5 Kr s 3 0.472523 5 Kr s + 5 -0.440174 5 Kr s 2 0.165566 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.748634D-01 Symmetry=b1u + MO Center= 6.3D-22, -4.4D-23, 1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891450 5 Kr pz 11 0.409721 5 Kr pz + 17 0.259294 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.748568D-01 Symmetry=b3u + MO Center= 1.6D-11, -4.4D-23, 6.3D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891461 5 Kr px 9 0.409724 5 Kr px + 15 0.259280 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.748502D-01 Symmetry=b2u + MO Center= 1.5D-21, -5.4D-10, 1.5D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891473 5 Kr py 10 0.409728 5 Kr py + 16 0.259267 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.055105D-01 Symmetry=b1u + MO Center= 1.1D-23, -7.4D-25, 1.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273629 5 Kr pz 14 -1.099080 5 Kr pz + 11 -0.356927 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.055324D-01 Symmetry=b3u + MO Center= 1.1D-13, -7.5D-25, 1.1D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273631 5 Kr px 12 -1.099071 5 Kr px + 9 -0.356922 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.055543D-01 Symmetry=b2u + MO Center= 2.7D-22, -3.1D-11, 2.7D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273634 5 Kr py 13 -1.099062 5 Kr py + 10 -0.356918 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.137624D-01 Symmetry=ag + MO Center= 3.6D-27, -5.1D-25, 1.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640526 5 Kr s 4 1.893175 5 Kr s + 24 -0.756397 5 Kr dxx 27 -0.756425 5 Kr dyy + 29 -0.756369 5 Kr dzz 3 -0.327258 5 Kr s + 2 0.187668 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.588403D-01 Symmetry=ag + MO Center= 5.8D-28, -2.3D-26, 2.4D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984577 5 Kr dzz 24 -0.720735 5 Kr dxx + 27 -0.263781 5 Kr dyy 23 -0.213935 5 Kr dzz + 18 0.156614 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.588413D-01 Symmetry=b2g + MO Center= 1.2D-37, 1.7D-37, 1.9D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765464 5 Kr dxz 20 -0.383619 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.588467D-01 Symmetry=b3g + MO Center= -5.9D-41, 1.0D-38, -1.3D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765464 5 Kr dyz 22 -0.383619 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.588521D-01 Symmetry=b1g + MO Center= 2.9D-37, -1.6D-40, -3.2D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765464 5 Kr dxy 19 -0.383619 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.588530D-01 Symmetry=ag + MO Center= -1.2D-27, -1.3D-26, 3.1D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984542 5 Kr dyy 24 -0.720760 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.213936 5 Kr dyy + 18 0.156610 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.050022D+00 Symmetry=ag + MO Center= -8.2D-28, -3.5D-25, -2.7D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.950213 5 Kr s 24 -1.955453 5 Kr dxx + 27 -1.955455 5 Kr dyy 29 -1.955451 5 Kr dzz + 3 -0.925013 5 Kr s 4 -0.574406 5 Kr s + 2 -0.165542 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.043028 -6.521514 -6.521514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.042946 -6.521473 -6.521473 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.043110 -6.521555 -6.521555 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.677 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.6 + 2 2 0 0.99E-02 0.72E-04 1.6 + 3 3 0 0.32E-01 0.14E-02 1.6 + 4 4 0 0.75E-02 0.78E-03 1.6 + 5 5 0 0.48E-03 0.11E-04 1.6 + 6 6 1 0.31E-04 0.25E-07 1.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.705557314166 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.670138938 a.u. 18.2354 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53415 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70222 + Occ. 18 b2u --- Virt. 19 b1u -0.71195 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.705557314166 + Excitation energy = 0.670138938063 + Excited state energy = -2754.035418376103 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.575 0.406 26.677 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.6 + 2 2 0 0.45E-01 0.28E-02 1.6 + 3 3 0 0.65E-01 0.76E-02 1.6 + 4 4 0 0.35E-02 0.10E-02 1.6 + 5 5 0 0.17E-03 0.23E-05 1.6 + 6 6 1 0.85E-05 0.27E-08 1.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.705557314166 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.652304707 a.u. 17.7501 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70583 + Occ. 18 b2u --- Virt. 19 b1u -0.70781 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.705557314166 + Excitation energy = 0.652304706699 + Excited state energy = -2754.053252607467 + + + Task times cpu: 23.0s wall: 23.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 462.2 + Time prior to 1st pass: 462.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.4448840563 -2.75D+03 3.71D-03 8.63D-03 463.0 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.4454852462 -6.01D-04 5.40D-04 2.82D-04 463.8 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.4455043987 -1.92D-05 7.70D-05 2.47D-06 464.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.4455047310 -3.32D-07 9.48D-06 5.70D-08 465.4 + + + Total DFT energy = -2753.445504730995 + One electron energy = -3828.627075182285 + Coulomb energy = 1170.830133320171 + Exchange-Corr. energy = -95.648562868881 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059267 + + Total iterative time = 3.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.427957D+00 Symmetry=b3u + MO Center= -6.8D-13, 5.8D-26, -8.1D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093484 5 Kr px 6 -0.451697 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.427956D+00 Symmetry=b2u + MO Center= -1.2D-15, -4.4D-12, -1.2D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093484 5 Kr py 7 -0.451697 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.901112D+00 Symmetry=ag + MO Center= 9.7D-29, -1.9D-15, -5.2D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961211 5 Kr dzz 18 -0.703654 5 Kr dxx + 21 -0.257557 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.901112D+00 Symmetry=b2g + MO Center= -2.3D-27, -1.5D-27, -2.1D-27, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723596 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.901111D+00 Symmetry=b3g + MO Center= 6.6D-43, 2.1D-28, -8.5D-16, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723596 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.901110D+00 Symmetry=b1g + MO Center= -8.5D-16, 1.3D-28, -8.3D-45, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723596 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.901110D+00 Symmetry=ag + MO Center= -1.8D-28, -2.6D-14, -6.6D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961211 5 Kr dyy 18 -0.703656 5 Kr dxx + 23 -0.257554 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.200012D+00 Symmetry=ag + MO Center= 3.9D-11, -3.8D-10, 3.9D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646042 5 Kr s 3 0.472032 5 Kr s + 5 -0.439990 5 Kr s 2 0.164952 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.678884D-01 Symmetry=b1u + MO Center= -3.0D-21, 2.0D-22, -3.7D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.890027 5 Kr pz 11 0.409416 5 Kr pz + 17 0.260941 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.678817D-01 Symmetry=b3u + MO Center= -3.7D-11, 2.0D-22, -3.0D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.890039 5 Kr px 9 0.409419 5 Kr px + 15 0.260928 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.678751D-01 Symmetry=b2u + MO Center= -2.1D-21, 3.9D-10, -2.1D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890050 5 Kr py 10 0.409423 5 Kr py + 16 0.260915 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.174790D-01 Symmetry=b1u + MO Center= -4.4D-22, 3.0D-23, -1.8D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273293 5 Kr pz 14 -1.100234 5 Kr pz + 11 -0.357569 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.175011D-01 Symmetry=b3u + MO Center= -1.8D-12, 3.0D-23, -4.4D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273295 5 Kr px 12 -1.100225 5 Kr px + 9 -0.357564 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.175232D-01 Symmetry=b2u + MO Center= 2.2D-22, -9.9D-12, 2.2D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273298 5 Kr py 13 -1.100216 5 Kr py + 10 -0.357560 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.209636D-01 Symmetry=ag + MO Center= -8.6D-27, 1.3D-13, 4.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.637719 5 Kr s 4 1.894729 5 Kr s + 24 -0.755365 5 Kr dxx 27 -0.755393 5 Kr dyy + 29 -0.755337 5 Kr dzz 3 -0.326853 5 Kr s + 2 0.188126 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.637406D-01 Symmetry=ag + MO Center= 2.9D-27, -1.2D-15, 2.5D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984568 5 Kr dzz 24 -0.720729 5 Kr dxx + 27 -0.263779 5 Kr dyy 23 -0.214325 5 Kr dzz + 18 0.156899 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.637415D-01 Symmetry=b2g + MO Center= -1.0D-35, 1.3D-23, -1.2D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765448 5 Kr dxz 20 -0.384318 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.637469D-01 Symmetry=b3g + MO Center= -9.1D-38, 1.1D-25, 2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765448 5 Kr dyz 22 -0.384318 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.637523D-01 Symmetry=b1g + MO Center= 2.1D-15, 1.1D-25, 4.9D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765448 5 Kr dxy 19 -0.384318 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.637532D-01 Symmetry=ag + MO Center= -3.3D-27, -1.7D-14, -9.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984533 5 Kr dyy 24 -0.720753 5 Kr dxx + 29 -0.263840 5 Kr dzz 21 -0.214326 5 Kr dyy + 18 0.156895 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.060915D+00 Symmetry=ag + MO Center= 2.9D-26, -5.5D-14, 4.0D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.952578 5 Kr s 24 -1.955726 5 Kr dxx + 27 -1.955728 5 Kr dyy 29 -1.955724 5 Kr dzz + 3 -0.926529 5 Kr s 4 -0.574317 5 Kr s + 2 -0.165620 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.069753 -6.534877 -6.534877 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.069671 -6.534836 -6.534836 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.069836 -6.534918 -6.534918 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.568 0.417 26.813 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.9 + 2 2 0 0.22E-01 0.19E-03 1.9 + 3 3 0 0.27E-01 0.28E-02 1.9 + 4 4 0 0.50E-02 0.47E-03 1.9 + 5 5 0 0.32E-03 0.50E-05 1.9 + 6 6 1 0.21E-04 0.11E-07 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.445504730995 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.672609374 a.u. 18.3026 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53897 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70393 + Occ. 18 b2u --- Virt. 19 b1u -0.71026 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.445504730995 + Excitation energy = 0.672609374207 + Excited state energy = -2752.772895356788 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.568 0.417 26.813 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 1.9 + 2 2 0 0.45E-01 0.28E-02 1.8 + 3 3 0 0.66E-01 0.76E-02 1.8 + 4 4 0 0.35E-02 0.11E-02 1.9 + 5 5 0 0.17E-03 0.24E-05 1.9 + 6 6 1 0.88E-05 0.28E-08 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.445504730995 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.657153038 a.u. 17.8821 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70582 + Occ. 18 b2u --- Virt. 19 b1u -0.70781 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.445504730995 + Excitation energy = 0.657153037848 + Excited state energy = -2752.788351693147 + + + Task times cpu: 26.1s wall: 26.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 488.3 + Time prior to 1st pass: 488.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.3497166574 -2.75D+03 4.52D-03 6.04D-03 489.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.3506003698 -8.84D-04 6.16D-04 3.97D-04 490.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.3506269432 -2.66D-05 1.11D-04 4.40D-06 490.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.3506274986 -5.55D-07 8.13D-06 2.87D-08 491.7 + + + Total DFT energy = -2753.350627498609 + One electron energy = -3828.758574685765 + Coulomb energy = 1170.966799417752 + Exchange-Corr. energy = -95.558852230596 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059356 + + Total iterative time = 3.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.424123D+00 Symmetry=b3u + MO Center= -4.4D-13, 9.0D-27, -1.2D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093535 5 Kr px 6 -0.451699 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.424122D+00 Symmetry=b2u + MO Center= 5.8D-16, 1.1D-11, 5.8D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093535 5 Kr py 7 -0.451699 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.897060D+00 Symmetry=ag + MO Center= -2.7D-29, 3.2D-15, 5.8D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961214 5 Kr dzz 18 -0.703691 5 Kr dxx + 21 -0.257523 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.897059D+00 Symmetry=b2g + MO Center= -1.2D-27, -8.5D-28, -9.1D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723619 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.897059D+00 Symmetry=b3g + MO Center= 1.1D-42, 1.2D-28, -1.3D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723619 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.897058D+00 Symmetry=b1g + MO Center= -1.3D-15, 7.9D-29, 2.5D-43, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723619 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.897058D+00 Symmetry=ag + MO Center= 7.2D-29, 4.4D-14, 3.0D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961233 5 Kr dyy 18 -0.703638 5 Kr dxx + 23 -0.257596 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.196442D+00 Symmetry=ag + MO Center= 1.8D-11, -3.7D-10, 1.8D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646269 5 Kr s 3 0.470604 5 Kr s + 5 -0.434411 5 Kr s 2 0.164905 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.646343D-01 Symmetry=b1u + MO Center= -1.1D-21, 7.8D-23, -1.7D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.892163 5 Kr pz 11 0.410029 5 Kr pz + 17 0.258468 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.646276D-01 Symmetry=b3u + MO Center= -1.7D-11, 7.8D-23, -1.1D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.892174 5 Kr px 9 0.410033 5 Kr px + 15 0.258455 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.646210D-01 Symmetry=b2u + MO Center= -1.6D-21, 3.4D-10, -1.6D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.892185 5 Kr py 10 0.410037 5 Kr py + 16 0.258441 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.240948D-01 Symmetry=b1u + MO Center= -3.5D-22, 2.4D-23, -1.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273797 5 Kr pz 14 -1.098503 5 Kr pz + 11 -0.356711 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.241169D-01 Symmetry=b3u + MO Center= -1.6D-12, 2.4D-23, -3.5D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273799 5 Kr px 12 -1.098493 5 Kr px + 9 -0.356707 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.241389D-01 Symmetry=b2u + MO Center= -4.9D-22, 3.3D-11, -4.9D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273802 5 Kr py 13 -1.098484 5 Kr py + 10 -0.356703 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.296862D-01 Symmetry=ag + MO Center= -2.7D-26, 4.1D-14, -4.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.633720 5 Kr s 4 1.895195 5 Kr s + 24 -0.753275 5 Kr dxx 27 -0.753304 5 Kr dyy + 29 -0.753246 5 Kr dzz 3 -0.326613 5 Kr s + 2 0.188303 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.659061D-01 Symmetry=ag + MO Center= -1.1D-27, -4.2D-16, 3.1D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984569 5 Kr dzz 24 -0.720730 5 Kr dxx + 27 -0.263776 5 Kr dyy 23 -0.214268 5 Kr dzz + 18 0.156858 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.659070D-01 Symmetry=b2g + MO Center= -2.5D-36, 2.6D-24, -2.8D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765450 5 Kr dxz 20 -0.384217 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.659124D-01 Symmetry=b3g + MO Center= -2.1D-38, 2.1D-26, 6.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765450 5 Kr dyz 22 -0.384217 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.659178D-01 Symmetry=b1g + MO Center= 6.9D-16, 2.1D-26, 1.9D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765450 5 Kr dxy 19 -0.384216 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.659187D-01 Symmetry=ag + MO Center= 9.0D-28, -5.8D-15, 2.4D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984534 5 Kr dyy 24 -0.720753 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.214269 5 Kr dyy + 18 0.156854 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.066016D+00 Symmetry=ag + MO Center= -5.2D-26, -1.4D-14, -9.5D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.956740 5 Kr s 24 -1.956446 5 Kr dxx + 27 -1.956448 5 Kr dyy 29 -1.956444 5 Kr dzz + 3 -0.927689 5 Kr s 4 -0.572959 5 Kr s + 2 -0.165572 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.039558 -6.519779 -6.519779 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.039477 -6.519738 -6.519738 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.039640 -6.519820 -6.519820 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.565 0.424 26.904 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 2.0 + 2 2 0 0.22E-01 0.19E-03 2.0 + 3 3 0 0.29E-01 0.27E-02 2.0 + 4 4 0 0.52E-02 0.55E-03 2.0 + 5 5 0 0.32E-03 0.52E-05 2.0 + 6 6 1 0.21E-04 0.11E-07 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.350627498609 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.676042731 a.u. 18.3961 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53282 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70397 + Occ. 18 b2u --- Virt. 19 b1u -0.71022 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.350627498609 + Excitation energy = 0.676042731131 + Excited state energy = -2752.674584767478 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.565 0.424 26.904 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 2.0 + 2 2 0 0.64E-01 0.51E-02 2.0 + 3 3 0 0.54E-01 0.84E-02 2.0 + 4 4 0 0.30E-02 0.69E-03 2.0 + 5 5 0 0.14E-03 0.17E-05 2.0 + 6 6 1 0.71E-05 0.19E-08 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.350627498609 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.655158192 a.u. 17.8278 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70603 + Occ. 18 b2u --- Virt. 19 b1u -0.70762 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.350627498609 + Excitation energy = 0.655158191915 + Excited state energy = -2752.695469306695 + + + Task times cpu: 27.8s wall: 27.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 516.2 + Time prior to 1st pass: 516.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.2024443767 -2.75D+03 4.57D-03 6.13D-03 517.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.2033363557 -8.92D-04 6.24D-04 3.94D-04 517.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.2033626915 -2.63D-05 1.14D-04 4.58D-06 518.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.2033632906 -5.99D-07 8.52D-06 3.16D-08 519.5 + + + Total DFT energy = -2753.203363290584 + One electron energy = -3828.746677006812 + Coulomb energy = 1170.954353153210 + Exchange-Corr. energy = -95.411039436982 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059365 + + Total iterative time = 3.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-8.422558D+00 Symmetry=b3u + MO Center= -2.9D-19, -1.2D-34, -3.5D-35, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093531 5 Kr px 6 -0.451720 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-8.422557D+00 Symmetry=b2u + MO Center= 8.4D-16, -3.6D-14, 8.4D-16, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093531 5 Kr py 7 -0.451720 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.895414D+00 Symmetry=ag + MO Center= -2.4D-29, 3.1D-15, 3.3D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961207 5 Kr dzz 18 -0.703686 5 Kr dxx + 21 -0.257522 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.895414D+00 Symmetry=b2g + MO Center= 9.0D-30, -5.7D-35, 9.0D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723607 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.895413D+00 Symmetry=b3g + MO Center= 3.0D-44, 4.2D-30, -1.5D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723607 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.895413D+00 Symmetry=b1g + MO Center= -1.5D-15, 4.2D-30, -2.1D-44, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723607 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.895413D+00 Symmetry=ag + MO Center= 8.9D-29, 4.3D-14, 3.3D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961227 5 Kr dyy 18 -0.703634 5 Kr dxx + 23 -0.257593 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.195964D+00 Symmetry=ag + MO Center= 1.7D-11, -3.5D-10, 1.7D-11, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645857 5 Kr s 3 0.470234 5 Kr s + 5 -0.433261 5 Kr s 2 0.164825 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-5.643526D-01 Symmetry=b1u + MO Center= -1.1D-21, 7.4D-23, -1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.892219 5 Kr pz 11 0.410054 5 Kr pz + 17 0.258402 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-5.643460D-01 Symmetry=b3u + MO Center= -1.6D-11, 7.3D-23, -1.1D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.892230 5 Kr px 9 0.410057 5 Kr px + 15 0.258389 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-5.643394D-01 Symmetry=b2u + MO Center= -1.5D-21, 3.1D-10, -1.5D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.892242 5 Kr py 10 0.410061 5 Kr py + 16 0.258376 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 4.250248D-01 Symmetry=b1u + MO Center= -3.5D-22, 2.4D-23, -1.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273810 5 Kr pz 14 -1.098457 5 Kr pz + 11 -0.356694 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 4.250468D-01 Symmetry=b3u + MO Center= -1.6D-12, 2.4D-23, -3.5D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273813 5 Kr px 12 -1.098448 5 Kr px + 9 -0.356689 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 4.250689D-01 Symmetry=b2u + MO Center= -4.8D-22, 3.1D-11, -4.8D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273815 5 Kr py 13 -1.098438 5 Kr py + 10 -0.356685 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 4.308248D-01 Symmetry=ag + MO Center= -2.1D-26, 3.8D-14, -4.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.633647 5 Kr s 4 1.895276 5 Kr s + 24 -0.753262 5 Kr dxx 27 -0.753291 5 Kr dyy + 29 -0.753233 5 Kr dzz 3 -0.326608 5 Kr s + 2 0.188324 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 6.657451D-01 Symmetry=ag + MO Center= -1.1D-28, -3.8D-16, -1.4D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984569 5 Kr dzz 24 -0.720730 5 Kr dxx + 27 -0.263776 5 Kr dyy 23 -0.214298 5 Kr dzz + 18 0.156879 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 6.657461D-01 Symmetry=b2g + MO Center= -2.6D-36, 1.8D-24, -3.2D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765449 5 Kr dxz 20 -0.384269 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 6.657515D-01 Symmetry=b3g + MO Center= -1.9D-38, 1.5D-26, 6.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765449 5 Kr dyz 22 -0.384269 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 6.657569D-01 Symmetry=b1g + MO Center= 6.3D-16, 1.5D-26, 1.9D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765449 5 Kr dxy 19 -0.384269 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 6.657578D-01 Symmetry=ag + MO Center= 1.9D-27, -5.3D-15, 2.8D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984534 5 Kr dyy 24 -0.720753 5 Kr dxx + 29 -0.263843 5 Kr dzz 21 -0.214299 5 Kr dyy + 18 0.156875 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 2.066875D+00 Symmetry=ag + MO Center= -4.9D-28, -1.2D-14, 3.8D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.956923 5 Kr s 24 -1.956439 5 Kr dxx + 27 -1.956441 5 Kr dyy 29 -1.956437 5 Kr dzz + 3 -0.927895 5 Kr s 4 -0.573194 5 Kr s + 2 -0.165634 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.039458 -6.519729 -6.519729 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.039376 -6.519688 -6.519688 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.039539 -6.519770 -6.519770 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.564 0.425 26.922 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 2.0 + 2 2 0 0.23E-01 0.20E-03 2.0 + 3 3 0 0.29E-01 0.28E-02 2.0 + 4 4 0 0.51E-02 0.56E-03 2.0 + 5 5 0 0.31E-03 0.50E-05 2.0 + 6 6 1 0.20E-04 0.11E-07 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.203363290584 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.676553760 a.u. 18.4100 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.53280 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70403 + Occ. 18 b2u --- Virt. 19 b1u -0.71016 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.203363290584 + Excitation energy = 0.676553759693 + Excited state energy = -2752.526809530891 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.564 0.425 26.922 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 2.0 + 2 2 0 0.64E-01 0.52E-02 2.0 + 3 3 0 0.54E-01 0.84E-02 2.0 + 4 4 0 0.30E-02 0.69E-03 2.0 + 5 5 0 0.14E-03 0.17E-05 2.0 + 6 6 1 0.71E-05 0.19E-08 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.203363290584 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.655720826 a.u. 17.8431 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70603 + Occ. 18 b2u --- Virt. 19 b1u -0.70761 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.203363290584 + Excitation energy = 0.655720826386 + Excited state energy = -2752.547642464198 + + + Task times cpu: 27.6s wall: 27.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 543.7 + Time prior to 1st pass: 543.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.2714141416 -2.75D+03 7.35D-03 5.26D-01 544.6 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.2750657177 -3.65D-03 2.01D-03 5.90D-04 545.4 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.2751425296 -7.68D-05 7.00D-04 2.15D-04 546.3 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.2751736378 -3.11D-05 2.32D-05 8.33D-07 547.1 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.2751736812 -4.34D-08 1.21D-06 9.38D-10 548.0 + + + Total DFT energy = -2753.275173681236 + One electron energy = -3827.924301149610 + Coulomb energy = 1170.069102948007 + Exchange-Corr. energy = -95.419975479633 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059812 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.399529D+00 Symmetry=b3u + MO Center= 9.6D-14, 5.1D-26, -7.2D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090761 5 Kr px 6 -0.449943 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.399528D+00 Symmetry=b2u + MO Center= -1.9D-24, -3.5D-12, -1.8D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090761 5 Kr py 7 -0.449943 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.257580D+00 Symmetry=ag + MO Center= -8.2D-30, -8.8D-18, 7.8D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960017 5 Kr dzz 18 -0.702777 5 Kr dxx + 21 -0.257240 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.257580D+00 Symmetry=b2g + MO Center= 3.9D-25, 2.6D-29, 3.8D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721454 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.257579D+00 Symmetry=b3g + MO Center= -4.4D-39, -2.7D-26, 2.3D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721454 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.257578D+00 Symmetry=b1g + MO Center= 2.3D-18, -2.7D-26, -4.5D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721454 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.257578D+00 Symmetry=ag + MO Center= 3.3D-29, -1.2D-16, 9.8D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960015 5 Kr dyy 18 -0.702784 5 Kr dxx + 23 -0.257231 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.939616D-01 Symmetry=ag + MO Center= -1.8D-12, 6.8D-11, -1.8D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671856 5 Kr s 3 0.480456 5 Kr s + 5 -0.444154 5 Kr s 2 0.172703 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.870871D-01 Symmetry=b1u + MO Center= 3.5D-22, -2.4D-23, 1.5D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.886477 5 Kr pz 11 0.412642 5 Kr pz + 17 0.265054 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.870795D-01 Symmetry=b3u + MO Center= 1.5D-12, -2.4D-23, 3.4D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.886490 5 Kr px 9 0.412646 5 Kr px + 15 0.265039 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.870720D-01 Symmetry=b2u + MO Center= 4.9D-22, -6.0D-11, 4.9D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.886502 5 Kr py 10 0.412650 5 Kr py + 16 0.265025 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.000377D-01 Symmetry=b1u + MO Center= 1.1D-22, -7.3D-24, 3.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272452 5 Kr pz 14 -1.103132 5 Kr pz + 11 -0.362193 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.000606D-01 Symmetry=b3u + MO Center= 3.3D-13, -7.3D-24, 1.1D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272455 5 Kr px 12 -1.103122 5 Kr px + 9 -0.362189 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.000835D-01 Symmetry=b2u + MO Center= 1.5D-22, -9.5D-12, 1.5D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272457 5 Kr py 13 -1.103112 5 Kr py + 10 -0.362184 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.011644D-01 Symmetry=ag + MO Center= -1.3D-27, 1.2D-16, -2.3D-27, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.522753 5 Kr s 4 1.905555 5 Kr s + 24 -0.696361 5 Kr dxx 27 -0.696395 5 Kr dyy + 29 -0.696326 5 Kr dzz 3 -0.306477 5 Kr s + 2 0.193905 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.979701D-01 Symmetry=ag + MO Center= 1.9D-28, -6.9D-18, 2.1D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984429 5 Kr dzz 24 -0.720624 5 Kr dxx + 27 -0.263736 5 Kr dyy 23 -0.219615 5 Kr dzz + 18 0.160772 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.979710D-01 Symmetry=b2g + MO Center= 1.8D-37, 1.3D-26, -1.7D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765195 5 Kr dxz 20 -0.393804 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.979765D-01 Symmetry=b3g + MO Center= 1.1D-40, 1.1D-28, 1.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765195 5 Kr dyz 22 -0.393804 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.979819D-01 Symmetry=b1g + MO Center= 1.1D-17, 1.1D-28, 3.1D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765195 5 Kr dxy 19 -0.393804 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.979828D-01 Symmetry=ag + MO Center= 2.0D-28, -9.6D-17, 5.8D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984390 5 Kr dyy 24 -0.720651 5 Kr dxx + 29 -0.263807 5 Kr dzz 21 -0.219616 5 Kr dyy + 18 0.160768 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.794637D+00 Symmetry=ag + MO Center= -3.4D-27, -4.6D-17, -1.5D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052229 5 Kr s 24 -1.975999 5 Kr dxx + 27 -1.976001 5 Kr dyy 29 -1.975997 5 Kr dzz + 3 -0.947674 5 Kr s 4 -0.508688 5 Kr s + 2 -0.160147 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.094656 -6.547328 -6.547328 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.094566 -6.547283 -6.547283 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.094746 -6.547373 -6.547373 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.387 0.300 18.697 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 2.0 + 2 2 0 0.12E-02 0.12E-03 2.0 + 3 3 0 0.16E-01 0.63E-03 2.0 + 4 4 0 0.20E-03 0.51E-04 2.0 + 5 5 1 0.16E-05 0.56E-08 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.275173681236 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.624440730 a.u. 16.9919 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.56645 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.69197 + Occ. 18 b2u --- Virt. 19 b1u -0.72173 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.275173681236 + Excitation energy = 0.624440730148 + Excited state energy = -2752.650732951088 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.387 0.300 18.697 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 2.0 + 2 2 0 0.24E-01 0.10E-01 2.0 + 3 3 0 0.17E-02 0.68E-03 2.0 + 4 4 1 0.31E-04 0.80E-06 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.275173681236 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.604287609 a.u. 16.4435 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70599 + Occ. 18 b2u --- Virt. 19 b1u 0.70801 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.275173681236 + Excitation energy = 0.604287608625 + Excited state energy = -2752.670886072611 + + + Task times cpu: 23.3s wall: 23.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 567.0 + Time prior to 1st pass: 567.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2752.7563970666 -2.75D+03 3.95D-03 1.57D-01 567.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2752.7577622241 -1.37D-03 4.67D-04 6.80D-05 568.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2752.7577731792 -1.10D-05 1.18D-04 4.86D-06 569.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2752.7577736863 -5.07D-07 3.42D-05 6.15D-07 570.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2752.7577737646 -7.83D-08 1.58D-06 8.34D-10 570.9 + + + Total DFT energy = -2752.757773764578 + One electron energy = -3827.770677004486 + Coulomb energy = 1169.920088344784 + Exchange-Corr. energy = -94.907185104877 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059297 + + Total iterative time = 3.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.801308D+00 Symmetry=b3u + MO Center= 2.8D-14, 4.6D-27, -6.5D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091737 5 Kr px 6 -0.450583 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.801308D+00 Symmetry=b2u + MO Center= 4.8D-15, -1.3D-12, 4.8D-15, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091737 5 Kr py 7 -0.450583 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.502753D+00 Symmetry=ag + MO Center= 1.8D-29, 6.9D-16, -2.1D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960479 5 Kr dzz 18 -0.703113 5 Kr dxx + 21 -0.257366 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.502753D+00 Symmetry=b2g + MO Center= 2.4D-26, 1.9D-26, 2.2D-26, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722281 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.502752D+00 Symmetry=b3g + MO Center= -1.0D-40, -1.5D-27, -1.8D-15, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722281 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.502752D+00 Symmetry=b1g + MO Center= -1.8D-15, -1.5D-27, -1.2D-40, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722281 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.502752D+00 Symmetry=ag + MO Center= -6.5D-29, 9.7D-15, -2.4D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960476 5 Kr dyy 18 -0.703123 5 Kr dxx + 23 -0.257353 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.002565D+00 Symmetry=ag + MO Center= -7.5D-13, 3.4D-11, -7.5D-13, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.661173 5 Kr s 3 0.479427 5 Kr s + 5 -0.452977 5 Kr s 2 0.169814 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.433940D-01 Symmetry=b1u + MO Center= 4.2D-23, -2.9D-24, 6.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.881230 5 Kr pz 11 0.409366 5 Kr pz + 17 0.271091 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.433869D-01 Symmetry=b3u + MO Center= 6.4D-13, -2.9D-24, 4.2D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.881242 5 Kr px 9 0.409370 5 Kr px + 15 0.271076 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.433797D-01 Symmetry=b2u + MO Center= 6.0D-23, -3.0D-11, 6.0D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.881255 5 Kr py 10 0.409374 5 Kr py + 16 0.271062 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.504745D-01 Symmetry=b1u + MO Center= 1.3D-23, -7.3D-25, 1.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271177 5 Kr pz 14 -1.107321 5 Kr pz + 11 -0.362954 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.504966D-01 Symmetry=b3u + MO Center= 1.4D-13, -7.4D-25, 1.3D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271180 5 Kr px 12 -1.107311 5 Kr px + 9 -0.362949 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.505188D-01 Symmetry=b2u + MO Center= 2.0D-23, -4.5D-12, 1.9D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271183 5 Kr py 13 -1.107301 5 Kr py + 10 -0.362944 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.586062D-01 Symmetry=ag + MO Center= -2.1D-25, -2.2D-13, -4.5D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.589290 5 Kr s 4 1.898728 5 Kr s + 24 -0.730195 5 Kr dxx 27 -0.730225 5 Kr dyy + 29 -0.730166 5 Kr dzz 3 -0.316765 5 Kr s + 2 0.190649 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.875242D-01 Symmetry=ag + MO Center= 3.5D-29, 1.8D-15, 5.3D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984485 5 Kr dzz 24 -0.720667 5 Kr dxx + 27 -0.263756 5 Kr dyy 23 -0.217589 5 Kr dzz + 18 0.159288 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.875252D-01 Symmetry=b2g + MO Center= 3.8D-36, 1.2D-23, 6.7D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765298 5 Kr dxz 20 -0.390171 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.875306D-01 Symmetry=b3g + MO Center= 3.0D-38, 9.5D-26, -3.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765298 5 Kr dyz 22 -0.390171 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.875360D-01 Symmetry=b1g + MO Center= -3.0D-15, 9.5D-26, -2.5D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765298 5 Kr dxy 19 -0.390171 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.875369D-01 Symmetry=ag + MO Center= 1.3D-28, 2.5D-14, 4.2D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984449 5 Kr dyy 24 -0.720693 5 Kr dxx + 29 -0.263819 5 Kr dzz 21 -0.217590 5 Kr dyy + 18 0.159285 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.915271D+00 Symmetry=ag + MO Center= -8.4D-28, 1.2D-13, -7.9D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.994142 5 Kr s 24 -1.964677 5 Kr dxx + 27 -1.964679 5 Kr dyy 29 -1.964675 5 Kr dzz + 3 -0.935272 5 Kr s 4 -0.543692 5 Kr s + 2 -0.163267 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.179156 -6.589578 -6.589578 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.179067 -6.589534 -6.589534 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.179245 -6.589623 -6.589623 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.443 0.350 21.602 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.97E-02 0.10+100 1.9 + 2 2 0 0.32E-02 0.73E-04 1.9 + 3 3 0 0.34E-01 0.30E-03 1.9 + 4 4 0 0.29E-02 0.80E-03 1.9 + 5 5 1 0.77E-04 0.16E-05 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2752.757773764578 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.631403902 a.u. 17.1814 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.02083 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.69766 + Occ. 18 b2u --- Virt. 19 b1u -0.71643 + + Target root = 1 + Target symmetry = none + Ground state energy = -2752.757773764578 + Excitation energy = 0.631403901839 + Excited state energy = -2752.126369862739 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.443 0.350 21.602 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 1.9 + 2 2 0 0.52E-01 0.57E-02 1.9 + 3 3 0 0.16E-01 0.53E-02 1.9 + 4 4 0 0.57E-03 0.60E-04 1.9 + 5 5 1 0.13E-04 0.59E-07 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2752.757773764578 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.609606945 a.u. 16.5883 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70591 + Occ. 18 b2u --- Virt. 19 b1u -0.70792 + + Target root = 1 + Target symmetry = none + Ground state energy = -2752.757773764578 + Excitation energy = 0.609606945274 + Excited state energy = -2752.148166819304 + + + Task times cpu: 23.3s wall: 23.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 590.3 + Time prior to 1st pass: 590.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.2729905653 -2.75D+03 7.15D-03 5.48D-01 591.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.2770484173 -4.06D-03 1.27D-03 4.27D-04 591.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.2770884832 -4.01D-05 5.11D-04 6.22D-05 592.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.2770976527 -9.17D-06 1.19D-04 7.84D-06 593.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.2770986153 -9.63D-07 1.65D-06 1.62D-09 594.3 + + + Total DFT energy = -2753.277098615282 + One electron energy = -3827.634593947252 + Coulomb energy = 1169.766763683964 + Exchange-Corr. energy = -95.409268351995 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059612 + + Total iterative time = 4.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.396109D+00 Symmetry=b3u + MO Center= 8.5D-16, 3.5D-30, -5.3D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090558 5 Kr px 6 -0.449865 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.396108D+00 Symmetry=b2u + MO Center= -7.3D-29, -1.7D-14, -9.0D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090558 5 Kr py 7 -0.449865 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.256964D+00 Symmetry=ag + MO Center= -1.3D-31, -5.1D-18, 9.9D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959976 5 Kr dzz 18 -0.702745 5 Kr dxx + 21 -0.257231 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.256964D+00 Symmetry=b2g + MO Center= 5.5D-30, 8.7D-31, 4.0D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721378 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.256963D+00 Symmetry=b3g + MO Center= 2.9D-44, 2.0D-31, 1.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721378 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.256962D+00 Symmetry=b1g + MO Center= 1.9D-18, -2.3D-30, 7.0D-45, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721379 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.256962D+00 Symmetry=ag + MO Center= 2.3D-31, -7.1D-17, 7.7D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959972 5 Kr dyy 18 -0.702755 5 Kr dxx + 23 -0.257217 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.925284D-01 Symmetry=ag + MO Center= 1.6D-30, -3.1D-17, 1.9D-30, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.674426 5 Kr s 3 0.483761 5 Kr s + 5 -0.453328 5 Kr s 2 0.173409 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.847858D-01 Symmetry=b1u + MO Center= 1.9D-26, -1.3D-27, -2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.881597 5 Kr pz 11 0.411359 5 Kr pz + 17 0.270671 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.847782D-01 Symmetry=b3u + MO Center= -1.9D-15, -1.4D-27, 2.0D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.881609 5 Kr px 9 0.411363 5 Kr px + 15 0.270657 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.847706D-01 Symmetry=b2u + MO Center= 2.7D-26, 3.9D-14, 2.8D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.881622 5 Kr py 10 0.411367 5 Kr py + 16 0.270642 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.886947D-01 Symmetry=b1u + MO Center= 6.1D-27, -4.3D-28, 2.5D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271269 5 Kr pz 14 -1.107037 5 Kr pz + 11 -0.364259 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.887173D-01 Symmetry=b3u + MO Center= 2.6D-15, -4.2D-28, 6.0D-27, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271272 5 Kr px 12 -1.107027 5 Kr px + 9 -0.364254 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.887399D-01 Symmetry=b2u + MO Center= 8.5D-27, -5.0D-14, 8.9D-27, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271275 5 Kr py 13 -1.107017 5 Kr py + 10 -0.364249 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.942955D-01 Symmetry=ag + MO Center= -3.2D-29, 8.7D-17, 5.8D-30, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.538342 5 Kr s 4 1.902691 5 Kr s + 24 -0.703905 5 Kr dxx 27 -0.703937 5 Kr dyy + 29 -0.703873 5 Kr dzz 3 -0.307937 5 Kr s + 2 0.193000 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.040093D-01 Symmetry=ag + MO Center= 1.5D-30, -4.9D-18, -1.9D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984423 5 Kr dzz 24 -0.720621 5 Kr dxx + 27 -0.263737 5 Kr dyy 23 -0.219798 5 Kr dzz + 18 0.160906 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.040102D-01 Symmetry=b2g + MO Center= -4.1D-41, 1.1D-28, -1.6D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765185 5 Kr dxz 20 -0.394133 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.040157D-01 Symmetry=b3g + MO Center= -6.5D-44, 1.1D-30, 7.9D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765185 5 Kr dyz 22 -0.394133 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.040211D-01 Symmetry=b1g + MO Center= 7.9D-18, 6.6D-31, -8.7D-43, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765185 5 Kr dxy 19 -0.394132 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.040221D-01 Symmetry=ag + MO Center= 1.0D-31, -6.8D-17, 3.0D-31, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984386 5 Kr dyy 24 -0.720647 5 Kr dxx + 29 -0.263803 5 Kr dzz 21 -0.219799 5 Kr dyy + 18 0.160902 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.790468D+00 Symmetry=ag + MO Center= 2.6D-28, -3.2D-17, -5.4D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.038079 5 Kr s 24 -1.973534 5 Kr dxx + 27 -1.973536 5 Kr dyy 29 -1.973531 5 Kr dzz + 3 -0.944563 5 Kr s 4 -0.514042 5 Kr s + 2 -0.160655 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.159830 -6.579915 -6.579915 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.159738 -6.579869 -6.579869 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.159921 -6.579961 -6.579961 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.385 0.289 18.326 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.9 + 2 2 0 0.81E-02 0.32E-03 1.9 + 3 3 0 0.54E-02 0.19E-02 1.9 + 4 4 1 0.66E-04 0.57E-05 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.277098615282 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.612176267 a.u. 16.6582 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01129 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70200 + Occ. 18 b2u --- Virt. 19 b1u -0.71217 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.277098615282 + Excitation energy = 0.612176266861 + Excited state energy = -2752.664922348421 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.385 0.289 18.326 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 1.9 + 2 2 0 0.29E-01 0.75E-02 1.9 + 3 3 0 0.20E-02 0.12E-02 1.9 + 4 4 1 0.35E-04 0.11E-05 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.277098615282 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.594884245 a.u. 16.1876 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70574 + Occ. 18 b2u --- Virt. 19 b1u 0.70826 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.277098615282 + Excitation energy = 0.594884245182 + Excited state energy = -2752.682214370100 + + + Task times cpu: 20.1s wall: 20.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 610.3 + Time prior to 1st pass: 610.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.1066664635 -2.75D+03 7.36D-03 4.70D-01 611.1 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2754.1104044498 -3.74D-03 2.07D-03 6.07D-04 611.9 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2754.1104848897 -8.04D-05 7.14D-04 2.28D-04 612.7 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2754.1105177405 -3.29D-05 2.02D-05 7.00D-07 613.5 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2754.1105177737 -3.32D-08 1.30D-06 1.08D-09 614.3 + + + Total DFT energy = -2754.110517773678 + One electron energy = -3827.932728343339 + Coulomb energy = 1170.078158535519 + Exchange-Corr. energy = -96.255947965857 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059800 + + Total iterative time = 4.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.421056D+00 Symmetry=b3u + MO Center= 4.5D-17, 5.6D-31, -1.1D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090719 5 Kr px 6 -0.449942 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.421055D+00 Symmetry=b2u + MO Center= -3.6D-29, -2.8D-15, -6.7D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090719 5 Kr py 7 -0.449942 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.279216D+00 Symmetry=ag + MO Center= 4.7D-31, -8.4D-18, -5.0D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960007 5 Kr dzz 18 -0.702770 5 Kr dxx + 21 -0.257236 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.279216D+00 Symmetry=b2g + MO Center= -1.4D-29, 1.1D-30, 2.1D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721435 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.279215D+00 Symmetry=b3g + MO Center= -2.7D-45, 1.2D-30, 2.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721435 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.279214D+00 Symmetry=b1g + MO Center= 2.0D-18, -1.1D-30, 2.5D-46, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721435 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.279214D+00 Symmetry=ag + MO Center= -1.2D-31, -1.2D-16, 7.0D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960005 5 Kr dyy 18 -0.702775 5 Kr dxx + 23 -0.257229 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.152118D-01 Symmetry=ag + MO Center= -1.7D-12, 7.2D-11, -1.7D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672787 5 Kr s 3 0.481493 5 Kr s + 5 -0.446929 5 Kr s 2 0.172865 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.077795D-01 Symmetry=b1u + MO Center= 8.1D-24, -5.6D-25, 1.7D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.886255 5 Kr pz 11 0.412632 5 Kr pz + 17 0.265310 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.077719D-01 Symmetry=b3u + MO Center= 1.7D-12, -5.6D-25, 8.1D-24, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.886267 5 Kr px 9 0.412636 5 Kr px + 15 0.265296 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.077644D-01 Symmetry=b2u + MO Center= 2.3D-23, -6.8D-11, 2.3D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.886280 5 Kr py 10 0.412640 5 Kr py + 16 0.265282 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.777420D-01 Symmetry=ag + MO Center= 9.0D-28, 1.1D-16, 6.8D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.524902 5 Kr s 4 1.905051 5 Kr s + 24 -0.697359 5 Kr dxx 27 -0.697392 5 Kr dyy + 29 -0.697325 5 Kr dzz 3 -0.306771 5 Kr s + 2 0.193739 5 Kr s + + Vector 20 Occ=0.000000D+00 E= 2.786770D-01 Symmetry=b1u + MO Center= -1.9D-25, 1.3D-26, -9.8D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272398 5 Kr pz 14 -1.103311 5 Kr pz + 11 -0.362328 5 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.787000D-01 Symmetry=b3u + MO Center= -9.7D-15, 1.3D-26, -1.9D-25, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272401 5 Kr px 12 -1.103301 5 Kr px + 9 -0.362323 5 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.787230D-01 Symmetry=b2u + MO Center= 4.4D-24, -3.2D-12, 4.4D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272404 5 Kr py 13 -1.103291 5 Kr py + 10 -0.362319 5 Kr py + + Vector 23 Occ=0.000000D+00 E= 4.783321D-01 Symmetry=ag + MO Center= -1.4D-28, -6.1D-18, 4.0D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984427 5 Kr dzz 24 -0.720623 5 Kr dxx + 27 -0.263737 5 Kr dyy 23 -0.219661 5 Kr dzz + 18 0.160805 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.783331D-01 Symmetry=b2g + MO Center= -2.9D-39, 2.9D-28, -3.0D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765193 5 Kr dxz 20 -0.393886 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.783385D-01 Symmetry=b3g + MO Center= 1.6D-40, 2.6D-30, 9.8D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765193 5 Kr dyz 22 -0.393886 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.783439D-01 Symmetry=b1g + MO Center= 9.8D-18, 2.3D-30, -1.8D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765193 5 Kr dxy 19 -0.393886 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.783449D-01 Symmetry=ag + MO Center= -1.1D-28, -8.5D-17, 3.0D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984389 5 Kr dyy 24 -0.720650 5 Kr dxx + 29 -0.263806 5 Kr dzz 21 -0.219662 5 Kr dyy + 18 0.160801 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.773111D+00 Symmetry=ag + MO Center= -3.8D-28, -4.2D-17, -5.3D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.050107 5 Kr s 24 -1.975672 5 Kr dxx + 27 -1.975675 5 Kr dyy 29 -1.975670 5 Kr dzz + 3 -0.946998 5 Kr s 4 -0.509014 5 Kr s + 2 -0.160077 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.096409 -6.548205 -6.548205 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.096319 -6.548160 -6.548160 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.096499 -6.548250 -6.548250 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b2u -0.408 0.278 18.654 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 1.9 + 2 2 0 0.56E-02 0.20E-03 1.9 + 3 3 0 0.43E-03 0.12E-04 1.9 + 4 4 1 0.10E-04 0.22E-07 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.110517773678 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.632858129 a.u. 17.2210 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.91741 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.35510 + + Occ. 18 b2u --- Virt. 19 ag 0.99977 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.110517773678 + Excitation energy = 0.632858129103 + Excited state energy = -2753.477659644574 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b2u -0.408 0.278 18.654 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 1.9 + 2 2 0 0.15E-02 0.99E-03 1.9 + 3 3 0 0.73E-03 0.41E-05 1.9 + 4 4 1 0.73E-04 0.33E-06 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.110517773678 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.605898580 a.u. 16.4873 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 18 b2u --- Virt. 19 ag -0.99912 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.110517773678 + Excitation energy = 0.605898579934 + Excited state energy = -2753.504619193744 + + + Task times cpu: 20.0s wall: 20.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 630.3 + Time prior to 1st pass: 630.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.2569659277 -2.75D+03 7.31D-03 5.25D-01 631.2 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.2606044049 -3.64D-03 1.97D-03 5.74D-04 632.0 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.2606788214 -7.44D-05 6.88D-04 2.05D-04 632.8 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.2607085231 -2.97D-05 2.54D-05 9.20D-07 633.7 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.2607085745 -5.14D-08 1.21D-06 9.45D-10 634.5 + + + Total DFT energy = -2753.260708574487 + One electron energy = -3827.913013921500 + Coulomb energy = 1170.057362440607 + Exchange-Corr. energy = -95.405057093594 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059805 + + Total iterative time = 4.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.399359D+00 Symmetry=b3u + MO Center= 5.1D-17, 8.4D-31, -1.5D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090762 5 Kr px 6 -0.449942 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.399358D+00 Symmetry=b2u + MO Center= -4.4D-29, -2.7D-15, -7.1D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090762 5 Kr py 7 -0.449942 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.257407D+00 Symmetry=ag + MO Center= 3.2D-31, -8.6D-18, -4.0D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960017 5 Kr dzz 18 -0.702778 5 Kr dxx + 21 -0.257240 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.257406D+00 Symmetry=b2g + MO Center= -1.3D-29, 1.4D-30, 2.4D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721454 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.257406D+00 Symmetry=b3g + MO Center= -2.6D-45, 1.1D-30, 2.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721454 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.257405D+00 Symmetry=b1g + MO Center= 2.2D-18, -1.4D-30, -2.3D-45, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721454 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.257405D+00 Symmetry=ag + MO Center= 8.2D-31, -1.2D-16, 2.0D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960015 5 Kr dyy 18 -0.702784 5 Kr dxx + 23 -0.257231 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.938214D-01 Symmetry=ag + MO Center= 6.2D-30, -4.6D-17, 6.0D-30, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671743 5 Kr s 3 0.480458 5 Kr s + 5 -0.444321 5 Kr s 2 0.172691 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.869862D-01 Symmetry=b1u + MO Center= 2.7D-28, -2.7D-29, 3.7D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.886331 5 Kr pz 11 0.412593 5 Kr pz + 17 0.265222 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.869787D-01 Symmetry=b3u + MO Center= 1.0D-16, -4.0D-29, 7.2D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.886344 5 Kr px 9 0.412597 5 Kr px + 15 0.265208 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.869711D-01 Symmetry=b2u + MO Center= 7.8D-28, -2.0D-15, 1.4D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.886356 5 Kr py 10 0.412601 5 Kr py + 16 0.265194 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.000201D-01 Symmetry=b1u + MO Center= 1.9D-28, -1.7D-29, -1.1D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272416 5 Kr pz 14 -1.103249 5 Kr pz + 11 -0.362247 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.000430D-01 Symmetry=b3u + MO Center= -7.7D-17, -6.2D-30, 1.3D-28, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272419 5 Kr px 12 -1.103239 5 Kr px + 9 -0.362242 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.000659D-01 Symmetry=b2u + MO Center= 3.5D-28, 3.8D-15, 6.3D-28, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272422 5 Kr py 13 -1.103229 5 Kr py + 10 -0.362238 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.011276D-01 Symmetry=ag + MO Center= -1.8D-30, 1.2D-16, -4.8D-30, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.522941 5 Kr s 4 1.905566 5 Kr s + 24 -0.696465 5 Kr dxx 27 -0.696499 5 Kr dyy + 29 -0.696430 5 Kr dzz 3 -0.306498 5 Kr s + 2 0.193906 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.980592D-01 Symmetry=ag + MO Center= 1.1D-31, -6.9D-18, -6.7D-32, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984429 5 Kr dzz 24 -0.720624 5 Kr dxx + 27 -0.263737 5 Kr dyy 23 -0.219615 5 Kr dzz + 18 0.160771 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.980601D-01 Symmetry=b2g + MO Center= -4.4D-41, 6.8D-29, -1.4D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765195 5 Kr dxz 20 -0.393803 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.980655D-01 Symmetry=b3g + MO Center= -4.1D-44, 8.1D-31, 1.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765195 5 Kr dyz 22 -0.393803 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.980710D-01 Symmetry=b1g + MO Center= 1.1D-17, 4.5D-31, -6.1D-44, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765195 5 Kr dxy 19 -0.393803 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.980719D-01 Symmetry=ag + MO Center= 1.6D-31, -9.5D-17, 2.9D-32, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984390 5 Kr dyy 24 -0.720651 5 Kr dxx + 29 -0.263807 5 Kr dzz 21 -0.219616 5 Kr dyy + 18 0.160768 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.794720D+00 Symmetry=ag + MO Center= 1.3D-28, -4.6D-17, 2.5D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052052 5 Kr s 24 -1.975966 5 Kr dxx + 27 -1.975968 5 Kr dyy 29 -1.975963 5 Kr dzz + 3 -0.947636 5 Kr s 4 -0.508801 5 Kr s + 2 -0.160161 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.096880 -6.548440 -6.548440 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.096790 -6.548395 -6.548395 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.096970 -6.548485 -6.548485 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.387 0.300 18.694 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 2.0 + 2 2 0 0.12E-02 0.12E-03 2.0 + 3 3 0 0.16E-01 0.63E-03 2.0 + 4 4 0 0.20E-03 0.51E-04 2.0 + 5 5 1 0.16E-05 0.56E-08 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.260708574487 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.624324036 a.u. 16.9887 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.56689 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.69193 + Occ. 18 b2u --- Virt. 19 b1u -0.72177 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.260708574487 + Excitation energy = 0.624324035524 + Excited state energy = -2752.636384538962 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.387 0.300 18.694 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 2.0 + 2 2 0 0.24E-01 0.10E-01 2.0 + 3 3 0 0.17E-02 0.69E-03 2.0 + 4 4 1 0.31E-04 0.81E-06 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.260708574487 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.604289995 a.u. 16.4436 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70598 + Occ. 18 b2u --- Virt. 19 b1u 0.70802 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.260708574487 + Excitation energy = 0.604289995219 + Excited state energy = -2752.656418579267 + + + Task times cpu: 23.0s wall: 23.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 653.3 + Time prior to 1st pass: 653.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.1140124673 -2.75D+03 7.97D-03 5.65D-01 654.3 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.1173724770 -3.36D-03 2.33D-03 7.30D-04 655.4 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.1184887396 -1.12D-03 4.00D-04 1.57D-04 656.4 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.1185013428 -1.26D-05 1.82D-04 3.70D-06 657.4 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.1185021295 -7.87D-07 6.17D-05 7.74D-07 658.4 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.1185022706 -1.41D-07 1.09D-05 2.27D-08 659.4 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2753.1185022780 -7.46D-09 6.48D-07 8.49D-11 660.5 + + + Total DFT energy = -2753.118502278047 + One electron energy = -3827.863930052030 + Coulomb energy = 1170.006738630010 + Exchange-Corr. energy = -95.261310856026 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059777 + + Total iterative time = 7.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.388429D+00 Symmetry=b3u + MO Center= 8.9D-14, 4.3D-26, -6.2D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090808 5 Kr px 6 -0.450049 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.388428D+00 Symmetry=b2u + MO Center= -7.4D-25, -1.5D-12, -7.3D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090808 5 Kr py 7 -0.450049 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.254388D+00 Symmetry=ag + MO Center= -4.6D-30, -5.5D-18, 4.0D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960103 5 Kr dzz 18 -0.702839 5 Kr dxx + 21 -0.257264 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.254388D+00 Symmetry=b2g + MO Center= 3.1D-25, 2.1D-29, 3.0D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721607 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.254387D+00 Symmetry=b3g + MO Center= -3.4D-39, -2.1D-26, 2.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721608 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.254386D+00 Symmetry=b1g + MO Center= 2.0D-18, -2.1D-26, -3.6D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721608 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.254386D+00 Symmetry=ag + MO Center= -2.2D-29, -7.6D-17, -8.3D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960100 5 Kr dyy 18 -0.702848 5 Kr dxx + 23 -0.257253 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.875814D-01 Symmetry=ag + MO Center= -2.0D-12, 4.9D-11, -2.0D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672659 5 Kr s 3 0.476422 5 Kr s + 5 -0.439630 5 Kr s 2 0.172996 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.822166D-01 Symmetry=b1u + MO Center= 3.0D-22, -2.1D-23, 1.7D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.885219 5 Kr pz 11 0.412153 5 Kr pz + 17 0.266504 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.822090D-01 Symmetry=b3u + MO Center= 1.7D-12, -2.1D-23, 3.0D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.885232 5 Kr px 9 0.412157 5 Kr px + 15 0.266490 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.822015D-01 Symmetry=b2u + MO Center= 4.3D-22, -4.3D-11, 4.3D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.885244 5 Kr py 10 0.412161 5 Kr py + 16 0.266475 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.978969D-01 Symmetry=b1u + MO Center= 9.2D-23, -6.4D-24, 3.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272148 5 Kr pz 14 -1.104141 5 Kr pz + 11 -0.362601 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.979195D-01 Symmetry=b3u + MO Center= 3.3D-13, -6.4D-24, 9.2D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272151 5 Kr px 12 -1.104131 5 Kr px + 9 -0.362597 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.979422D-01 Symmetry=b2u + MO Center= 1.3D-22, -7.5D-12, 1.3D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272154 5 Kr py 13 -1.104121 5 Kr py + 10 -0.362592 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.038199D-01 Symmetry=ag + MO Center= -2.7D-26, 1.0D-16, 3.0D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.537918 5 Kr s 4 1.903376 5 Kr s + 24 -0.703709 5 Kr dxx 27 -0.703743 5 Kr dyy + 29 -0.703674 5 Kr dzz 3 -0.309840 5 Kr s + 2 0.193202 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.000132D-01 Symmetry=ag + MO Center= -5.6D-28, -6.2D-18, 6.8D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984440 5 Kr dzz 24 -0.720632 5 Kr dxx + 27 -0.263739 5 Kr dyy 23 -0.219240 5 Kr dzz + 18 0.160497 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.000142D-01 Symmetry=b2g + MO Center= -2.2D-37, 8.9D-27, -9.9D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765215 5 Kr dxz 20 -0.393131 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.000196D-01 Symmetry=b3g + MO Center= 4.2D-39, 7.4D-29, 1.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765215 5 Kr dyz 22 -0.393131 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.000251D-01 Symmetry=b1g + MO Center= 1.0D-17, 7.3D-29, 5.4D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765215 5 Kr dxy 19 -0.393131 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.000260D-01 Symmetry=ag + MO Center= -5.8D-29, -8.6D-17, -2.5D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984401 5 Kr dyy 24 -0.720660 5 Kr dxx + 29 -0.263810 5 Kr dzz 21 -0.219241 5 Kr dyy + 18 0.160493 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.797392D+00 Symmetry=ag + MO Center= -4.6D-27, -4.3D-17, -5.6D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.039928 5 Kr s 24 -1.973634 5 Kr dxx + 27 -1.973636 5 Kr dyy 29 -1.973631 5 Kr dzz + 3 -0.945037 5 Kr s 4 -0.516895 5 Kr s + 2 -0.161318 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.111415 -6.555707 -6.555707 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.111325 -6.555662 -6.555662 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.111505 -6.555753 -6.555753 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.382 0.298 18.506 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 2.2 + 2 2 0 0.77E-03 0.11E-03 2.2 + 3 3 0 0.21E-01 0.32E-03 2.2 + 4 4 0 0.28E-03 0.99E-04 2.2 + 5 5 1 0.26E-05 0.11E-07 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.118502278047 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.620606439 a.u. 16.8876 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.05149 ZZ -0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.68351 + Occ. 18 b2u --- Virt. 19 b1u -0.72994 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.118502278047 + Excitation energy = 0.620606438736 + Excited state energy = -2752.497895839311 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.382 0.298 18.506 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 2.2 + 2 2 0 0.32E-01 0.31E-02 2.2 + 3 3 0 0.35E-02 0.24E-02 2.2 + 4 4 1 0.59E-04 0.35E-05 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.118502278047 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.609837663 a.u. 16.5945 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70494 + Occ. 18 b2u --- Virt. 19 b1u -0.70903 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.118502278047 + Excitation energy = 0.609837662948 + Excited state energy = -2752.508664615099 + + + Task times cpu: 27.5s wall: 27.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 680.8 + Time prior to 1st pass: 680.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.0897464508 -2.75D+03 7.61D-03 5.02D-01 681.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.0930094131 -3.26D-03 1.92D-03 5.39D-04 682.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.0937667945 -7.57D-04 3.17D-04 9.50D-05 683.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.0937747256 -7.93D-06 1.40D-04 2.36D-06 684.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.0937752185 -4.93D-07 4.62D-05 4.71D-07 686.0 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.0937752974 -7.88D-08 8.33D-06 1.33D-08 687.0 + + + Total DFT energy = -2753.093775297358 + One electron energy = -3827.788627881151 + Coulomb energy = 1169.928760825135 + Exchange-Corr. energy = -95.233908241342 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059745 + + Total iterative time = 6.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.404389D+00 Symmetry=b3u + MO Center= 1.9D-13, 8.6D-26, -1.2D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090789 5 Kr px 6 -0.450080 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.404388D+00 Symmetry=b2u + MO Center= -3.9D-24, -8.7D-12, -3.9D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090789 5 Kr py 7 -0.450080 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.262929D+00 Symmetry=ag + MO Center= 1.8D-30, -1.5D-17, 2.2D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960089 5 Kr dzz 18 -0.702828 5 Kr dxx + 21 -0.257261 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.262929D+00 Symmetry=b2g + MO Center= 2.7D-25, 1.9D-29, 2.7D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721581 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.262928D+00 Symmetry=b3g + MO Center= -3.4D-39, -1.9D-26, 3.5D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721581 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.262927D+00 Symmetry=b1g + MO Center= 3.6D-18, -1.9D-26, -3.5D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721581 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.262927D+00 Symmetry=ag + MO Center= -3.6D-30, -2.1D-16, -6.4D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960086 5 Kr dyy 18 -0.702837 5 Kr dxx + 23 -0.257249 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.928512D-01 Symmetry=ag + MO Center= -1.8D-10, 4.4D-09, -1.8D-10, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671643 5 Kr s 3 0.476181 5 Kr s + 5 -0.440851 5 Kr s 2 0.172858 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.850912D-01 Symmetry=b1u + MO Center= 7.5D-20, -5.3D-21, 1.8D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.884378 5 Kr pz 11 0.411907 5 Kr pz + 17 0.267473 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.850837D-01 Symmetry=b3u + MO Center= 1.8D-10, -5.3D-21, 7.5D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.884390 5 Kr px 9 0.411911 5 Kr px + 15 0.267458 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.850761D-01 Symmetry=b2u + MO Center= 1.3D-19, -4.3D-09, 1.3D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.884403 5 Kr py 10 0.411915 5 Kr py + 16 0.267444 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.002666D-01 Symmetry=b1u + MO Center= 2.7D-21, -1.9D-22, 1.8D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271945 5 Kr pz 14 -1.104815 5 Kr pz + 11 -0.362935 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.002893D-01 Symmetry=b3u + MO Center= 1.8D-12, -1.9D-22, 2.7D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271948 5 Kr px 12 -1.104805 5 Kr px + 9 -0.362930 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.003120D-01 Symmetry=b2u + MO Center= 1.1D-20, -9.9D-11, 1.1D-20, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271951 5 Kr py 13 -1.104795 5 Kr py + 10 -0.362925 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.052226D-01 Symmetry=ag + MO Center= 5.3D-26, 8.7D-17, -7.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.543064 5 Kr s 4 1.903006 5 Kr s + 24 -0.706343 5 Kr dxx 27 -0.706377 5 Kr dyy + 29 -0.706309 5 Kr dzz 3 -0.310758 5 Kr s + 2 0.193037 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.041113D-01 Symmetry=ag + MO Center= -5.4D-28, -5.8D-18, 1.4D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984438 5 Kr dzz 24 -0.720631 5 Kr dxx + 27 -0.263739 5 Kr dyy 23 -0.219304 5 Kr dzz + 18 0.160544 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.041122D-01 Symmetry=b2g + MO Center= 5.5D-35, 2.5D-26, 1.3D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765211 5 Kr dxz 20 -0.393246 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.041177D-01 Symmetry=b3g + MO Center= -3.5D-38, 2.1D-28, 8.8D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765211 5 Kr dyz 22 -0.393246 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.041231D-01 Symmetry=b1g + MO Center= 8.7D-18, 2.1D-28, 1.1D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765211 5 Kr dxy 19 -0.393246 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.041241D-01 Symmetry=ag + MO Center= -1.3D-26, -8.0D-17, 2.0D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984399 5 Kr dyy 24 -0.720659 5 Kr dxx + 29 -0.263809 5 Kr dzz 21 -0.219305 5 Kr dyy + 18 0.160540 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.803428D+00 Symmetry=ag + MO Center= -3.6D-28, -3.9D-17, -1.9D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.035381 5 Kr s 24 -1.972751 5 Kr dxx + 27 -1.972754 5 Kr dyy 29 -1.972749 5 Kr dzz + 3 -0.944214 5 Kr s 4 -0.519639 5 Kr s + 2 -0.161618 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.125000 -6.562500 -6.562500 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.124909 -6.562455 -6.562455 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.125090 -6.562545 -6.562545 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.385 0.300 18.649 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.99E-02 0.10+100 2.2 + 2 2 0 0.74E-03 0.11E-03 2.2 + 3 3 0 0.23E-01 0.26E-03 2.2 + 4 4 0 0.40E-03 0.14E-03 2.2 + 5 5 1 0.35E-05 0.23E-07 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.093775297358 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.621029021 a.u. 16.8991 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.05457 ZZ -0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.68211 + Occ. 18 b2u --- Virt. 19 b1u -0.73125 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.093775297358 + Excitation energy = 0.621029020530 + Excited state energy = -2752.472746276827 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.385 0.300 18.649 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 2.2 + 2 2 0 0.27E-01 0.20E-02 2.2 + 3 3 0 0.47E-02 0.28E-02 2.2 + 4 4 1 0.87E-04 0.64E-05 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.093775297358 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.611687917 a.u. 16.6449 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70461 + Occ. 18 b2u --- Virt. 19 b1u -0.70934 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.093775297358 + Excitation energy = 0.611687917356 + Excited state energy = -2752.482087380002 + + + Task times cpu: 26.5s wall: 26.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 707.4 + Time prior to 1st pass: 707.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.9682181652 -2.75D+03 8.94D-03 5.90D-01 708.4 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.9710447028 -2.83D-03 4.02D-03 2.40D-03 709.4 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.9724838614 -1.44D-03 9.40D-04 7.03D-04 710.4 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.9725475544 -6.37D-05 2.30D-04 6.42D-06 711.5 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.9725486424 -1.09D-06 8.87D-05 1.30D-06 712.5 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.9725489180 -2.76D-07 1.58D-05 4.69D-08 713.5 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2753.9725489324 -1.44D-08 8.28D-07 1.35D-10 714.5 + + + Total DFT energy = -2753.972548932350 + One electron energy = -3828.510770869767 + Coulomb energy = 1170.684991868572 + Exchange-Corr. energy = -96.146769931155 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059742 + + Total iterative time = 7.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.443604D+00 Symmetry=b3u + MO Center= 8.8D-17, 6.5D-31, -3.7D-30, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091581 5 Kr px 6 -0.450039 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.443603D+00 Symmetry=b2u + MO Center= -4.1D-29, -7.4D-15, -3.1D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091581 5 Kr py 7 -0.450039 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.297070D+00 Symmetry=ag + MO Center= -6.0D-33, 3.7D-19, 2.1D-33, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960462 5 Kr dzz 18 -0.703103 5 Kr dxx + 21 -0.257359 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.297070D+00 Symmetry=b2g + MO Center= 3.1D-29, 5.6D-31, 3.9D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722252 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.297069D+00 Symmetry=b3g + MO Center= -3.8D-44, -1.8D-30, -1.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722252 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.297069D+00 Symmetry=b1g + MO Center= -1.9D-18, -2.5D-30, 9.2D-45, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722252 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.297068D+00 Symmetry=ag + MO Center= 2.6D-31, 5.2D-18, 6.8D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960460 5 Kr dyy 18 -0.703110 5 Kr dxx + 23 -0.257350 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.952227D-01 Symmetry=ag + MO Center= -2.1D-12, 5.1D-11, -2.1D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.675313 5 Kr s 3 0.478195 5 Kr s + 5 -0.440519 5 Kr s 2 0.172582 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.860734D-01 Symmetry=b1u + MO Center= 1.2D-23, -8.0D-25, 2.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.890119 5 Kr pz 11 0.412522 5 Kr pz + 17 0.260845 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.860659D-01 Symmetry=b3u + MO Center= 2.1D-12, -8.0D-25, 1.2D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.890131 5 Kr px 9 0.412526 5 Kr px + 15 0.260831 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.860584D-01 Symmetry=b2u + MO Center= 2.0D-23, -5.0D-11, 2.0D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890143 5 Kr py 10 0.412530 5 Kr py + 16 0.260817 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.043717D-01 Symmetry=b1u + MO Center= -4.4D-26, 3.0D-27, 9.6D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273319 5 Kr pz 14 -1.100190 5 Kr pz + 11 -0.359862 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.043945D-01 Symmetry=b3u + MO Center= 1.0D-15, 3.0D-27, -4.3D-26, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273322 5 Kr px 12 -1.100180 5 Kr px + 9 -0.359858 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.044172D-01 Symmetry=b2u + MO Center= 1.4D-24, -9.4D-13, 1.4D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273325 5 Kr py 13 -1.100170 5 Kr py + 10 -0.359853 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.096898D-01 Symmetry=ag + MO Center= 2.1D-28, 1.1D-16, 1.1D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.523316 5 Kr s 4 1.904509 5 Kr s + 24 -0.696288 5 Kr dxx 27 -0.696323 5 Kr dyy + 29 -0.696252 5 Kr dzz 3 -0.307779 5 Kr s + 2 0.193351 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.035932D-01 Symmetry=ag + MO Center= -2.6D-30, -6.7D-18, -2.0D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984485 5 Kr dzz 24 -0.720665 5 Kr dxx + 27 -0.263751 5 Kr dyy 23 -0.217661 5 Kr dzz + 18 0.159341 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.035941D-01 Symmetry=b2g + MO Center= 4.1D-39, 5.5D-28, 4.6D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765295 5 Kr dxz 20 -0.390299 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.035996D-01 Symmetry=b3g + MO Center= -4.1D-40, 4.7D-30, 1.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765295 5 Kr dyz 22 -0.390299 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.036050D-01 Symmetry=b1g + MO Center= 1.1D-17, 4.2D-30, 8.3D-42, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765295 5 Kr dxy 19 -0.390299 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.036060D-01 Symmetry=ag + MO Center= -9.5D-29, -9.4D-17, -3.5D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984445 5 Kr dyy 24 -0.720692 5 Kr dxx + 29 -0.263823 5 Kr dzz 21 -0.217662 5 Kr dyy + 18 0.159337 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.800424D+00 Symmetry=ag + MO Center= -4.1D-28, -5.0D-17, -5.1D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052360 5 Kr s 24 -1.976168 5 Kr dxx + 27 -1.976170 5 Kr dyy 29 -1.976165 5 Kr dzz + 3 -0.945172 5 Kr s 4 -0.508641 5 Kr s + 2 -0.159701 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.034216 -6.517108 -6.517108 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.034127 -6.517063 -6.517063 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.034304 -6.517152 -6.517152 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.386 0.304 18.788 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.96E-02 0.10+100 2.2 + 2 2 0 0.11E-02 0.11E-03 2.2 + 3 3 0 0.18E-01 0.56E-03 2.2 + 4 4 0 0.25E-03 0.66E-04 2.2 + 5 5 1 0.23E-05 0.86E-08 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.972548932350 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.624872249 a.u. 17.0036 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 1.55400 ZZ -0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.69073 + Occ. 18 b2u --- Virt. 19 b1u -0.72294 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.972548932350 + Excitation energy = 0.624872248990 + Excited state energy = -2753.347676683361 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.386 0.304 18.788 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 2.2 + 2 2 0 0.22E-01 0.13E-02 2.2 + 3 3 0 0.56E-02 0.28E-02 2.2 + 4 4 1 0.10E-03 0.90E-05 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.972548932350 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.618072790 a.u. 16.8186 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70424 + Occ. 18 b2u --- Virt. 19 b1u -0.70969 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.972548932350 + Excitation energy = 0.618072789689 + Excited state energy = -2753.354476142661 + + + Task times cpu: 27.5s wall: 27.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 734.9 + Time prior to 1st pass: 734.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.0041051687 -2.75D+03 7.25D-03 4.00D-01 736.0 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.0066659942 -2.56D-03 1.78D-03 4.64D-04 737.2 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.0086089546 -1.94D-03 3.90D-04 1.05D-04 738.3 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.0086216284 -1.27D-05 9.08D-05 3.84D-06 739.5 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.0086221772 -5.49D-07 2.83D-05 7.90D-08 740.6 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.0086221952 -1.80D-08 8.09D-06 1.86D-08 741.8 + + + Total DFT energy = -2753.008622195193 + One electron energy = -3827.889450173970 + Coulomb energy = 1170.036820059876 + Exchange-Corr. energy = -95.155992081100 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059697 + + Total iterative time = 6.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.481967D+00 Symmetry=b3u + MO Center= -6.0D-13, -2.8D-25, 4.0D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091175 5 Kr px 6 -0.450309 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.481966D+00 Symmetry=b2u + MO Center= -1.5D-23, -3.2D-11, -1.5D-23, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091175 5 Kr py 7 -0.450309 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.310052D+00 Symmetry=ag + MO Center= 3.5D-29, 8.7D-28, -6.4D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960228 5 Kr dzz 18 -0.702936 5 Kr dxx + 21 -0.257292 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.310052D+00 Symmetry=b2g + MO Center= 2.9D-25, 2.7D-35, 2.8D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721834 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.310051D+00 Symmetry=b3g + MO Center= -5.6D-39, -2.0D-26, 3.3D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721834 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.310050D+00 Symmetry=b1g + MO Center= 3.3D-25, -1.9D-26, -5.7D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721834 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.310050D+00 Symmetry=ag + MO Center= -3.1D-29, -1.7D-29, -2.1D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960228 5 Kr dyy 18 -0.702936 5 Kr dxx + 23 -0.257292 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.151287D-01 Symmetry=ag + MO Center= 2.6D-29, 1.9D-28, 6.7D-30, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.668334 5 Kr s 3 0.472083 5 Kr s + 5 -0.437810 5 Kr s 2 0.172022 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.985843D-01 Symmetry=b1u + MO Center= 1.2D-22, -8.4D-24, -1.6D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.885412 5 Kr pz 11 0.411633 5 Kr pz + 17 0.266282 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.985769D-01 Symmetry=b3u + MO Center= -1.6D-13, -8.4D-24, 1.2D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.885424 5 Kr px 9 0.411637 5 Kr px + 15 0.266268 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.985694D-01 Symmetry=b2u + MO Center= 1.7D-22, 3.2D-12, 1.7D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.885436 5 Kr py 10 0.411641 5 Kr py + 16 0.266253 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.117411D-01 Symmetry=ag + MO Center= -6.8D-28, -6.7D-27, -3.7D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.567255 5 Kr s 4 1.900590 5 Kr s + 24 -0.718515 5 Kr dxx 27 -0.718547 5 Kr dyy + 29 -0.718482 5 Kr dzz 3 -0.315869 5 Kr s + 2 0.191983 5 Kr s + + Vector 20 Occ=0.000000D+00 E= 3.137691D-01 Symmetry=b1u + MO Center= 3.8D-23, -2.7D-24, 2.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272194 5 Kr pz 14 -1.103985 5 Kr pz + 11 -0.362079 5 Kr pz + + Vector 21 Occ=0.000000D+00 E= 3.137922D-01 Symmetry=b3u + MO Center= 2.1D-13, -2.7D-24, 3.8D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272197 5 Kr px 12 -1.103975 5 Kr px + 9 -0.362074 5 Kr px + + Vector 22 Occ=0.000000D+00 E= 3.138153D-01 Symmetry=b2u + MO Center= 5.5D-23, -4.3D-12, 5.5D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272200 5 Kr py 13 -1.103965 5 Kr py + 10 -0.362069 5 Kr py + + Vector 23 Occ=0.000000D+00 E= 5.156489D-01 Symmetry=ag + MO Center= -9.3D-29, 6.0D-28, 2.5D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984456 5 Kr dzz 24 -0.720643 5 Kr dxx + 27 -0.263745 5 Kr dyy 23 -0.218686 5 Kr dzz + 18 0.160091 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.156499D-01 Symmetry=b2g + MO Center= 4.3D-38, -2.6D-39, -2.2D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765243 5 Kr dxz 20 -0.392138 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.156553D-01 Symmetry=b3g + MO Center= 4.3D-41, -4.9D-39, 3.3D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765243 5 Kr dyz 22 -0.392138 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.156608D-01 Symmetry=b1g + MO Center= 7.1D-38, -4.9D-39, -6.9D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765243 5 Kr dxy 19 -0.392138 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.156617D-01 Symmetry=ag + MO Center= 3.9D-29, 1.6D-27, 1.3D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984417 5 Kr dyy 24 -0.720672 5 Kr dxx + 29 -0.263813 5 Kr dzz 21 -0.218687 5 Kr dyy + 18 0.160088 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.827814D+00 Symmetry=ag + MO Center= 9.0D-28, -4.3D-26, -2.2D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.014293 5 Kr s 24 -1.968250 5 Kr dxx + 27 -1.968253 5 Kr dyy 29 -1.968248 5 Kr dzz + 3 -0.943429 5 Kr s 4 -0.532473 5 Kr s + 2 -0.162614 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.114567 -6.557284 -6.557284 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.114477 -6.557239 -6.557239 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.114658 -6.557329 -6.557329 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b2u -0.399 0.312 19.329 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 2.2 + 2 2 0 0.58E-02 0.19E-03 2.2 + 3 3 0 0.29E-03 0.11E-04 2.2 + 4 4 1 0.17E-04 0.96E-08 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.008622195193 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.637421985 a.u. 17.3451 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.92144 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.36080 + + Occ. 18 b2u --- Virt. 19 ag 0.99982 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.008622195193 + Excitation energy = 0.637421984936 + Excited state energy = -2752.371200210257 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b2u -0.399 0.312 19.329 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.37E-01 0.10+100 2.2 + 2 2 0 0.26E-02 0.16E-02 2.2 + 3 3 0 0.14E-02 0.12E-04 2.2 + 4 4 0 0.22E-03 0.14E-05 2.2 + 5 5 1 0.18E-05 0.12E-08 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.008622195193 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.609423599 a.u. 16.5833 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 18 b2u --- Virt. 19 ag -0.99871 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.008622195193 + Excitation energy = 0.609423599101 + Excited state energy = -2752.399198596092 + + + Task times cpu: 27.3s wall: 27.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 762.2 + Time prior to 1st pass: 762.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.6712414263 -2.75D+03 1.26D-02 1.30D+00 763.1 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2754.6752093221 -3.97D-03 8.17D-03 8.05D-03 764.0 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2754.6776805988 -2.47D-03 2.79D-03 4.19D-03 764.9 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2754.6781795325 -4.99D-04 3.56D-04 1.21D-05 765.8 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2754.6781816433 -2.11D-06 1.41D-04 3.62D-06 766.7 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2754.6781824225 -7.79D-07 1.90D-05 6.88D-08 767.7 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2754.6781824440 -2.15D-08 6.69D-07 8.73D-11 768.6 + + + Total DFT energy = -2754.678182444030 + One electron energy = -3828.854326357579 + Coulomb energy = 1171.039692818358 + Exchange-Corr. energy = -96.863548904809 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059772 + + Total iterative time = 6.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.213197D+00 Symmetry=b3u + MO Center= 5.7D-15, 4.7D-27, -6.7D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091498 5 Kr px 6 -0.449496 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.213196D+00 Symmetry=b2u + MO Center= -1.5D-27, -1.8D-15, -1.4D-27, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091498 5 Kr py 7 -0.449496 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.170452D+00 Symmetry=ag + MO Center= 5.0D-30, 2.8D-18, -6.3D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960555 5 Kr dzz 18 -0.703172 5 Kr dxx + 21 -0.257383 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.170452D+00 Symmetry=b2g + MO Center= 8.8D-25, 5.3D-29, 8.5D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722418 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.170451D+00 Symmetry=b3g + MO Center= -1.8D-38, -6.0D-26, -3.3D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722418 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.170451D+00 Symmetry=b1g + MO Center= -3.3D-18, -6.0D-26, -1.9D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722418 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.170451D+00 Symmetry=ag + MO Center= -1.6D-29, 3.9D-17, -5.8D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960553 5 Kr dyy 18 -0.703177 5 Kr dxx + 23 -0.257376 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.179939D-01 Symmetry=ag + MO Center= -2.1D-28, -7.4D-17, -2.1D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.687080 5 Kr s 3 0.483584 5 Kr s + 5 -0.447795 5 Kr s 2 0.175032 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.411136D-01 Symmetry=b1u + MO Center= 8.0D-22, -5.5D-23, -4.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891518 5 Kr pz 11 0.413112 5 Kr pz + 17 0.259225 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.411059D-01 Symmetry=b3u + MO Center= -4.0D-13, -5.5D-23, 7.9D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891531 5 Kr px 9 0.413116 5 Kr px + 15 0.259210 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.410982D-01 Symmetry=b2u + MO Center= 1.1D-21, 8.1D-12, 1.1D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891543 5 Kr py 10 0.413120 5 Kr py + 16 0.259196 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.695409D-01 Symmetry=b1u + MO Center= 2.5D-22, -1.8D-23, 5.2D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273650 5 Kr pz 14 -1.099057 5 Kr pz + 11 -0.359467 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.695640D-01 Symmetry=b3u + MO Center= 5.2D-13, -1.8D-23, 2.5D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273653 5 Kr px 12 -1.099047 5 Kr px + 9 -0.359462 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.695871D-01 Symmetry=b2u + MO Center= 3.6D-22, -1.1D-11, 3.6D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273656 5 Kr py 13 -1.099037 5 Kr py + 10 -0.359458 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.744546D-01 Symmetry=ag + MO Center= 6.2D-27, 1.6D-16, 1.4D-27, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.480675 5 Kr s 4 1.907075 5 Kr s + 24 -0.674480 5 Kr dxx 27 -0.674517 5 Kr dyy + 29 -0.674444 5 Kr dzz 3 -0.300373 5 Kr s + 2 0.194825 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.598246D-01 Symmetry=ag + MO Center= -2.3D-29, -9.2D-18, -1.1D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984496 5 Kr dzz 24 -0.720673 5 Kr dxx + 27 -0.263753 5 Kr dyy 23 -0.217250 5 Kr dzz + 18 0.159040 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.598255D-01 Symmetry=b2g + MO Center= 5.3D-38, 2.8D-26, -5.9D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765315 5 Kr dxz 20 -0.389563 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.598309D-01 Symmetry=b3g + MO Center= -8.7D-40, 2.3D-28, 1.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765315 5 Kr dyz 22 -0.389563 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.598364D-01 Symmetry=b1g + MO Center= 1.5D-17, 2.3D-28, 8.8D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765315 5 Kr dxy 19 -0.389563 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.598373D-01 Symmetry=ag + MO Center= -3.0D-28, -1.3D-16, -1.0D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984456 5 Kr dyy 24 -0.720700 5 Kr dxx + 29 -0.263826 5 Kr dzz 21 -0.217251 5 Kr dyy + 18 0.159036 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.724460D+00 Symmetry=ag + MO Center= 5.1D-27, -6.9D-17, 1.9D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.087651 5 Kr s 24 -1.983386 5 Kr dxx + 27 -1.983388 5 Kr dyy 29 -1.983384 5 Kr dzz + 3 -0.948832 5 Kr s 4 -0.483236 5 Kr s + 2 -0.156866 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.996159 -6.498080 -6.498080 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.996069 -6.498035 -6.498035 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -12.996249 -6.498125 -6.498125 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.341 0.270 16.616 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 1.1 + 2 2 0 0.35E-02 0.38E-03 1.1 + 3 3 0 0.19E-03 0.19E-04 1.1 + 4 4 0 0.10E-03 0.69E-07 1.1 + 5 5 1 0.20E-06 0.21E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.678182444030 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.610076047 a.u. 16.6010 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00004 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.55197 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.66994 + Occ. 18 b2u --- Virt. 19 b1u 0.74217 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.678182444030 + Excitation energy = 0.610076046662 + Excited state energy = -2754.068106397368 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.341 0.270 16.616 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.97E-02 0.10+100 1.1 + 2 2 0 0.62E-02 0.65E-03 1.1 + 3 3 0 0.10E-03 0.51E-04 1.1 + 4 4 1 0.95E-06 0.30E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.678182444030 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.609451720 a.u. 16.5840 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.68833 + Occ. 18 b2u --- Virt. 19 b1u -0.72515 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.678182444030 + Excitation energy = 0.609451719690 + Excited state energy = -2754.068730724340 + + + Task times cpu: 17.3s wall: 17.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 779.5 + Time prior to 1st pass: 779.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2755.2189013886 -2.76D+03 1.60D-02 1.45D+00 780.4 + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2755.2231559888 -4.25D-03 1.04D-02 1.49D-02 781.3 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2755.2268786625 -3.72D-03 3.44D-03 6.61D-03 782.2 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2755.2276011157 -7.22D-04 3.41D-04 1.20D-05 783.1 + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2755.2276034684 -2.35D-06 1.43D-04 3.40D-06 784.1 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2755.2276039856 -5.17D-07 2.09D-05 8.17D-08 785.0 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2755.2276040450 -5.94D-08 7.13D-07 9.86D-11 785.9 + + + Total DFT energy = -2755.227604045044 + One electron energy = -3829.563794988047 + Coulomb energy = 1171.782180866982 + Exchange-Corr. energy = -97.445989923978 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059989 + + Total iterative time = 6.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.233867D+00 Symmetry=b3u + MO Center= -1.7D-16, -6.4D-30, 1.0D-28, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.092017 5 Kr px 6 -0.449591 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.233866D+00 Symmetry=b2u + MO Center= 1.1D-28, 2.9D-15, 1.5D-28, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.092017 5 Kr py 7 -0.449591 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.190295D+00 Symmetry=ag + MO Center= 3.7D-33, 3.4D-18, -8.6D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960798 5 Kr dzz 18 -0.703350 5 Kr dxx + 21 -0.257448 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.190295D+00 Symmetry=b2g + MO Center= -3.6D-29, 4.5D-30, 4.6D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722854 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.190294D+00 Symmetry=b3g + MO Center= 2.2D-45, 3.0D-30, -4.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722854 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.190293D+00 Symmetry=b1g + MO Center= -4.0D-18, -2.8D-30, 8.8D-45, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722854 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.190293D+00 Symmetry=ag + MO Center= -1.5D-32, 4.8D-17, -7.7D-34, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960796 5 Kr dyy 18 -0.703354 5 Kr dxx + 23 -0.257442 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.213787D-01 Symmetry=ag + MO Center= -3.5D-12, 8.8D-11, -3.5D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.688543 5 Kr s 3 0.479365 5 Kr s + 5 -0.433332 5 Kr s 2 0.174621 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.444095D-01 Symmetry=b1u + MO Center= 3.5D-23, -2.5D-24, 3.5D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.900058 5 Kr pz 11 0.415062 5 Kr pz + 17 0.249288 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.444019D-01 Symmetry=b3u + MO Center= 3.5D-12, -2.5D-24, 3.5D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.900070 5 Kr px 9 0.415066 5 Kr px + 15 0.249274 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.443942D-01 Symmetry=b2u + MO Center= 6.0D-23, -8.7D-11, 6.0D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.900082 5 Kr py 10 0.415070 5 Kr py + 16 0.249260 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.789765D-01 Symmetry=b1u + MO Center= -1.0D-24, 7.3D-26, -2.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.275631 5 Kr pz 14 -1.092069 5 Kr pz + 11 -0.355626 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.789996D-01 Symmetry=b3u + MO Center= -2.6D-14, 7.3D-26, -1.0D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.275634 5 Kr px 12 -1.092059 5 Kr px + 9 -0.355621 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.790227D-01 Symmetry=b2u + MO Center= 3.6D-24, -1.3D-12, 3.6D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.275636 5 Kr py 13 -1.092049 5 Kr py + 10 -0.355617 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.855141D-01 Symmetry=ag + MO Center= 1.7D-28, 2.0D-16, 3.3D-27, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.459616 5 Kr s 4 1.909111 5 Kr s + 24 -0.663941 5 Kr dxx 27 -0.663982 5 Kr dyy + 29 -0.663899 5 Kr dzz 3 -0.298128 5 Kr s + 2 0.195465 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.529881D-01 Symmetry=ag + MO Center= -2.8D-28, -1.2D-17, 1.2D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984526 5 Kr dzz 24 -0.720693 5 Kr dxx + 27 -0.263756 5 Kr dyy 23 -0.216174 5 Kr dzz + 18 0.158252 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.529891D-01 Symmetry=b2g + MO Center= 1.2D-38, 1.4D-27, 1.4D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765365 5 Kr dxz 20 -0.387633 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.529945D-01 Symmetry=b3g + MO Center= 1.3D-42, 1.2D-29, 2.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765365 5 Kr dyz 22 -0.387632 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.530000D-01 Symmetry=b1g + MO Center= 2.0D-17, 1.1D-29, -1.4D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765365 5 Kr dxy 19 -0.387632 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.530009D-01 Symmetry=ag + MO Center= 2.4D-28, -1.6D-16, 3.3D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984483 5 Kr dyy 24 -0.720722 5 Kr dxx + 29 -0.263838 5 Kr dzz 21 -0.216174 5 Kr dyy + 18 0.158248 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.725428D+00 Symmetry=ag + MO Center= 5.0D-28, -8.7D-17, 4.8D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.106762 5 Kr s 24 -1.986840 5 Kr dxx + 27 -1.986842 5 Kr dyy 29 -1.986837 5 Kr dzz + 3 -0.951169 5 Kr s 4 -0.474926 5 Kr s + 2 -0.155941 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.873372 -6.436686 -6.436686 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.873285 -6.436642 -6.436642 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -12.873459 -6.436729 -6.436729 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.344 0.279 16.963 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.1 + 2 2 0 0.65E-02 0.19E-02 1.1 + 3 3 0 0.13E-03 0.53E-04 1.1 + 4 4 0 0.12E-03 0.28E-09 1.1 + 5 5 1 0.30E-06 0.33E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2755.227604045044 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.619699474 a.u. 16.8629 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00001 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.52787 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70115 + Occ. 18 b2u --- Virt. 19 b1u -0.71274 + + Target root = 1 + Target symmetry = none + Ground state energy = -2755.227604045044 + Excitation energy = 0.619699474412 + Excited state energy = -2754.607904570632 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.344 0.279 16.963 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.96E-02 0.10+100 1.1 + 2 2 0 0.65E-02 0.12E-02 1.1 + 3 3 0 0.12E-03 0.55E-04 1.1 + 4 4 1 0.45E-06 0.38E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2755.227604045044 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.621131998 a.u. 16.9019 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.69705 + Occ. 18 b2u --- Virt. 19 b1u 0.71678 + + Target root = 1 + Target symmetry = none + Ground state energy = -2755.227604045044 + Excitation energy = 0.621131998482 + Excited state energy = -2754.606472046562 + + + Task times cpu: 17.3s wall: 17.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 796.8 + Time prior to 1st pass: 796.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.2739629913 -2.75D+03 8.02D-03 5.93D-01 797.8 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.2772440467 -3.28D-03 2.47D-03 8.06D-04 798.8 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.2782477710 -1.00D-03 4.49D-04 1.95D-04 799.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.2782633244 -1.56D-05 1.84D-04 3.92D-06 800.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.2782641495 -8.25D-07 6.09D-05 7.23D-07 801.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.2782642860 -1.37D-07 1.06D-05 2.14D-08 802.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2753.2782642930 -7.03D-09 6.11D-07 7.51D-11 803.9 + + + Total DFT energy = -2753.278264292983 + One electron energy = -3827.965384556523 + Coulomb energy = 1170.113003770287 + Exchange-Corr. energy = -95.425883506747 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059784 + + Total iterative time = 7.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.424525D+00 Symmetry=b3u + MO Center= 9.1D-14, 4.0D-26, -5.7D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090886 5 Kr px 6 -0.450066 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.424524D+00 Symmetry=b2u + MO Center= -9.9D-25, -2.2D-12, -9.8D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090886 5 Kr py 7 -0.450066 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.280965D+00 Symmetry=ag + MO Center= 2.3D-30, -6.3D-18, -8.4D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960182 5 Kr dzz 18 -0.702897 5 Kr dxx + 21 -0.257285 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.280964D+00 Symmetry=b2g + MO Center= 2.5D-25, 1.8D-29, 2.4D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721748 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.280964D+00 Symmetry=b3g + MO Center= -2.7D-39, -1.7D-26, 2.1D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721748 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.280963D+00 Symmetry=b1g + MO Center= 2.1D-18, -1.7D-26, -2.8D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721748 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.280963D+00 Symmetry=ag + MO Center= -2.9D-30, -8.8D-17, -1.5D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960179 5 Kr dyy 18 -0.702905 5 Kr dxx + 23 -0.257274 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.989557D-01 Symmetry=ag + MO Center= -1.8D-10, 4.5D-09, -1.8D-10, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672590 5 Kr s 3 0.477323 5 Kr s + 5 -0.442004 5 Kr s 2 0.172940 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.892376D-01 Symmetry=b1u + MO Center= 7.7D-20, -5.4D-21, 1.8D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.885886 5 Kr pz 11 0.412247 5 Kr pz + 17 0.265736 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.892301D-01 Symmetry=b3u + MO Center= 1.8D-10, -5.4D-21, 7.7D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.885898 5 Kr px 9 0.412251 5 Kr px + 15 0.265721 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.892226D-01 Symmetry=b2u + MO Center= 1.3D-19, -4.4D-09, 1.3D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.885911 5 Kr py 10 0.412255 5 Kr py + 16 0.265707 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.004045D-01 Symmetry=b1u + MO Center= 2.1D-21, -1.5D-22, 1.4D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272309 5 Kr pz 14 -1.103606 5 Kr pz + 11 -0.362261 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.004272D-01 Symmetry=b3u + MO Center= 1.4D-12, -1.5D-22, 2.1D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272312 5 Kr px 12 -1.103596 5 Kr px + 9 -0.362256 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.004499D-01 Symmetry=b2u + MO Center= 1.2D-20, -1.0D-10, 1.2D-20, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272315 5 Kr py 13 -1.103586 5 Kr py + 10 -0.362251 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.056142D-01 Symmetry=ag + MO Center= 1.7D-26, 9.2D-17, -9.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.538619 5 Kr s 4 1.903331 5 Kr s + 24 -0.704080 5 Kr dxx 27 -0.704114 5 Kr dyy + 29 -0.704046 5 Kr dzz 3 -0.309900 5 Kr s + 2 0.193146 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.047163D-01 Symmetry=ag + MO Center= -9.7D-27, -5.7D-18, -9.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984450 5 Kr dzz 24 -0.720639 5 Kr dxx + 27 -0.263742 5 Kr dyy 23 -0.218896 5 Kr dzz + 18 0.160245 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.047172D-01 Symmetry=b2g + MO Center= 2.1D-35, 2.7D-26, 2.5D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765233 5 Kr dxz 20 -0.392515 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.047227D-01 Symmetry=b3g + MO Center= -2.7D-38, 2.3D-28, 9.2D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765233 5 Kr dyz 22 -0.392515 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.047281D-01 Symmetry=b1g + MO Center= 9.2D-18, 2.3D-28, 3.0D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765233 5 Kr dxy 19 -0.392515 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.047291D-01 Symmetry=ag + MO Center= -4.9D-27, -8.0D-17, -2.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984411 5 Kr dyy 24 -0.720667 5 Kr dxx + 29 -0.263812 5 Kr dzz 21 -0.218897 5 Kr dyy + 18 0.160242 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.803248D+00 Symmetry=ag + MO Center= 2.7D-26, -4.0D-17, 9.5D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.039192 5 Kr s 24 -1.973600 5 Kr dxx + 27 -1.973602 5 Kr dyy 29 -1.973597 5 Kr dzz + 3 -0.943925 5 Kr s 4 -0.517090 5 Kr s + 2 -0.161322 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.101247 -6.550624 -6.550624 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.101157 -6.550579 -6.550579 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.101337 -6.550669 -6.550669 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.389 0.300 18.766 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.99E-02 0.10+100 2.2 + 2 2 0 0.60E-03 0.10E-03 2.2 + 3 3 0 0.21E-01 0.13E-03 2.2 + 4 4 0 0.56E-03 0.18E-03 2.2 + 5 5 1 0.50E-05 0.45E-07 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.278264292983 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.622319680 a.u. 16.9342 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.06819 ZZ -0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.67565 + Occ. 18 b2u --- Virt. 19 b1u -0.73722 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.278264292983 + Excitation energy = 0.622319680031 + Excited state energy = -2752.655944612952 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.389 0.300 18.766 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 2.2 + 2 2 0 0.30E-01 0.23E-02 2.2 + 3 3 0 0.47E-02 0.28E-02 2.2 + 4 4 1 0.91E-04 0.64E-05 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.278264292983 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.612151481 a.u. 16.6575 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70481 + Occ. 18 b2u --- Virt. 19 b1u -0.70915 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.278264292983 + Excitation energy = 0.612151480588 + Excited state energy = -2752.666112812395 + + + Task times cpu: 27.5s wall: 27.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 824.3 + Time prior to 1st pass: 824.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2750.4994441700 -2.75D+03 5.08D-03 7.33D-01 825.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2750.5016484297 -2.20D-03 4.02D-04 1.09D-04 825.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2750.5016569110 -8.48D-06 6.01D-05 1.29D-06 826.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2750.5016570555 -1.45D-07 2.00D-05 1.49D-07 827.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2750.5016570754 -1.98D-08 3.10D-06 6.38D-09 827.7 + + + Total DFT energy = -2750.501657075355 + One electron energy = -3827.634018089780 + Coulomb energy = 1169.770174418760 + Exchange-Corr. energy = -92.637813404335 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059451 + + Total iterative time = 3.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.750542D+00 Symmetry=b3u + MO Center= 1.9D-13, 3.4D-26, -4.8D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091284 5 Kr px 6 -0.450697 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.750541D+00 Symmetry=b2u + MO Center= -3.9D-24, -2.2D-11, -3.9D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091284 5 Kr py 7 -0.450697 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.475001D+00 Symmetry=ag + MO Center= -1.9D-29, 5.6D-28, 3.6D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960378 5 Kr dzz 18 -0.703041 5 Kr dxx + 21 -0.257337 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.475001D+00 Symmetry=b2g + MO Center= 2.8D-26, 1.9D-36, 2.6D-26, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722100 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.475000D+00 Symmetry=b3g + MO Center= -4.2D-40, -1.9D-27, 2.9D-26, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722100 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.475000D+00 Symmetry=b1g + MO Center= 2.9D-26, -1.8D-27, -4.3D-40, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722100 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.475000D+00 Symmetry=ag + MO Center= -7.2D-30, 2.4D-28, -1.7D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960375 5 Kr dyy 18 -0.703048 5 Kr dxx + 23 -0.257327 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.890978D-01 Symmetry=ag + MO Center= -5.8D-11, 1.7D-09, -5.8D-11, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.659935 5 Kr s 3 0.483260 5 Kr s + 5 -0.453467 5 Kr s 2 0.170083 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.354708D-01 Symmetry=b1u + MO Center= 8.2D-21, -5.7D-22, 5.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.881253 5 Kr pz 11 0.410080 5 Kr pz + 17 0.271065 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.354636D-01 Symmetry=b3u + MO Center= 5.8D-11, -5.7D-22, 8.2D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.881265 5 Kr px 9 0.410084 5 Kr px + 15 0.271051 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.354563D-01 Symmetry=b2u + MO Center= 1.6D-20, -1.7D-09, 1.6D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.881278 5 Kr py 10 0.410088 5 Kr py + 16 0.271037 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.501574D-01 Symmetry=b1u + MO Center= 2.6D-22, -1.8D-23, 5.7D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271183 5 Kr pz 14 -1.107306 5 Kr pz + 11 -0.363491 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.501797D-01 Symmetry=b3u + MO Center= 5.7D-13, -1.8D-23, 2.6D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271186 5 Kr px 12 -1.107296 5 Kr px + 9 -0.363487 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.502020D-01 Symmetry=b2u + MO Center= 1.9D-21, -5.3D-11, 1.9D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271189 5 Kr py 13 -1.107287 5 Kr py + 10 -0.363482 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.556991D-01 Symmetry=ag + MO Center= 6.8D-26, -2.3D-24, 1.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.579398 5 Kr s 4 1.900227 5 Kr s + 24 -0.725402 5 Kr dxx 27 -0.725431 5 Kr dyy + 29 -0.725372 5 Kr dzz 3 -0.313772 5 Kr s + 2 0.191383 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.818719D-01 Symmetry=ag + MO Center= -4.9D-29, 5.8D-26, -8.0D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984473 5 Kr dzz 24 -0.720658 5 Kr dxx + 27 -0.263752 5 Kr dyy 23 -0.218034 5 Kr dzz + 18 0.159614 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.818729D-01 Symmetry=b2g + MO Center= 3.4D-36, -3.9D-38, 5.6D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765276 5 Kr dxz 20 -0.390969 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.818783D-01 Symmetry=b3g + MO Center= 1.3D-40, -3.8D-37, 8.3D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765276 5 Kr dyz 22 -0.390969 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.818837D-01 Symmetry=b1g + MO Center= 4.6D-36, -2.0D-37, 1.3D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765276 5 Kr dxy 19 -0.390969 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.818846D-01 Symmetry=ag + MO Center= 2.5D-27, 1.1D-25, 1.8D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984437 5 Kr dyy 24 -0.720684 5 Kr dxx + 29 -0.263816 5 Kr dzz 21 -0.218035 5 Kr dyy + 18 0.159611 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.907945D+00 Symmetry=ag + MO Center= 8.3D-27, -4.4D-25, 6.8D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.002253 5 Kr s 24 -1.965995 5 Kr dxx + 27 -1.965997 5 Kr dyy 29 -1.965993 5 Kr dzz + 3 -0.941052 5 Kr s 4 -0.538082 5 Kr s + 2 -0.163003 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.181003 -6.590501 -6.590501 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.180913 -6.590457 -6.590457 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.181092 -6.590546 -6.590546 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.435 0.350 21.378 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.99E-02 0.10+100 1.7 + 2 2 0 0.19E-02 0.72E-04 1.7 + 3 3 0 0.18E-01 0.74E-04 1.7 + 4 4 0 0.38E-02 0.63E-03 1.7 + 5 5 1 0.91E-04 0.27E-05 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2750.501657075355 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.632350004 a.u. 17.2071 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.03236 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.69241 + Occ. 18 b2u --- Virt. 19 b1u -0.72150 + + Target root = 1 + Target symmetry = none + Ground state energy = -2750.501657075355 + Excitation energy = 0.632350004017 + Excited state energy = -2749.869307071338 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.435 0.350 21.378 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 1.7 + 2 2 0 0.52E-01 0.63E-02 1.7 + 3 3 0 0.14E-01 0.46E-02 1.7 + 4 4 0 0.47E-03 0.44E-04 1.7 + 5 5 1 0.98E-05 0.40E-07 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2750.501657075355 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.610614917 a.u. 16.6157 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70594 + Occ. 18 b2u --- Virt. 19 b1u -0.70795 + + Target root = 1 + Target symmetry = none + Ground state energy = -2750.501657075355 + Excitation energy = 0.610614917163 + Excited state energy = -2749.891042158192 + + + Task times cpu: 20.8s wall: 20.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 845.1 + Time prior to 1st pass: 845.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.2311505377 -2.75D+03 4.45D-03 1.79D-01 845.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.2327841922 -1.63D-03 7.76D-04 1.09D-04 846.7 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.2328042083 -2.00D-05 2.14D-04 2.32D-05 847.5 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.2328070277 -2.82D-06 2.28D-05 2.39D-07 848.3 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.2328070594 -3.17D-08 1.65D-06 5.72D-10 849.0 + + + Total DFT energy = -2753.232807059389 + One electron energy = -3827.891468479287 + Coulomb energy = 1170.044723468490 + Exchange-Corr. energy = -95.386062048591 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059390 + + Total iterative time = 3.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.773575D+00 Symmetry=b3u + MO Center= -1.8D-14, -2.4D-27, 3.4D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091640 5 Kr px 6 -0.450519 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.773574D+00 Symmetry=b2u + MO Center= 4.7D-25, 3.6D-12, 4.5D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091640 5 Kr py 7 -0.450519 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.489506D+00 Symmetry=ag + MO Center= 1.3D-30, 3.6D-18, 6.8D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960444 5 Kr dzz 18 -0.703088 5 Kr dxx + 21 -0.257357 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.489506D+00 Symmetry=b2g + MO Center= 1.3D-26, 1.3D-30, 1.2D-26, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722219 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.489505D+00 Symmetry=b3g + MO Center= -6.7D-41, -8.7D-28, 1.3D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722219 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.489504D+00 Symmetry=b1g + MO Center= 1.4D-19, -8.5D-28, -8.1D-41, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722219 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.489504D+00 Symmetry=ag + MO Center= 2.6D-30, 5.0D-17, 8.0D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960441 5 Kr dyy 18 -0.703098 5 Kr dxx + 23 -0.257343 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-1.000274D+00 Symmetry=ag + MO Center= -6.9D-11, 3.3D-09, -6.9D-11, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663885 5 Kr s 3 0.480006 5 Kr s + 5 -0.451970 5 Kr s 2 0.170313 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.451734D-01 Symmetry=b1u + MO Center= 1.2D-21, -8.9D-23, 6.7D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.882763 5 Kr pz 11 0.410021 5 Kr pz + 17 0.269330 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.451662D-01 Symmetry=b3u + MO Center= 6.6D-11, -9.1D-23, 1.2D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.882775 5 Kr px 9 0.410025 5 Kr px + 15 0.269316 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.451590D-01 Symmetry=b2u + MO Center= 4.2D-21, -3.1D-09, 4.1D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882787 5 Kr py 10 0.410029 5 Kr py + 16 0.269302 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.385031D-01 Symmetry=b1u + MO Center= 1.5D-22, -1.2D-23, 2.3D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271551 5 Kr pz 14 -1.106100 5 Kr pz + 11 -0.362507 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.385252D-01 Symmetry=b3u + MO Center= 2.3D-12, -1.2D-23, 1.5D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271554 5 Kr px 12 -1.106091 5 Kr px + 9 -0.362502 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.385474D-01 Symmetry=b2u + MO Center= 1.1D-21, -2.2D-10, 1.1D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271557 5 Kr py 13 -1.106081 5 Kr py + 10 -0.362498 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.464001D-01 Symmetry=ag + MO Center= 1.3D-25, 3.5D-17, 9.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.583927 5 Kr s 4 1.898767 5 Kr s + 24 -0.727283 5 Kr dxx 27 -0.727312 5 Kr dyy + 29 -0.727253 5 Kr dzz 3 -0.315948 5 Kr s + 2 0.190772 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.733178D-01 Symmetry=ag + MO Center= -1.1D-26, -1.6D-18, 2.3D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984481 5 Kr dzz 24 -0.720664 5 Kr dxx + 27 -0.263754 5 Kr dyy 23 -0.217742 5 Kr dzz + 18 0.159400 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.733188D-01 Symmetry=b2g + MO Center= -5.9D-37, 1.2D-27, 1.4D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765291 5 Kr dxz 20 -0.390446 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.733242D-01 Symmetry=b3g + MO Center= 1.2D-40, 9.8D-30, 2.8D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765291 5 Kr dyz 22 -0.390445 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.733296D-01 Symmetry=b1g + MO Center= 2.8D-18, 9.9D-30, -1.8D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765291 5 Kr dxy 19 -0.390445 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.733306D-01 Symmetry=ag + MO Center= 8.8D-27, -2.1D-17, 5.7D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984445 5 Kr dyy 24 -0.720690 5 Kr dxx + 29 -0.263818 5 Kr dzz 21 -0.217743 5 Kr dyy + 18 0.159397 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.896503D+00 Symmetry=ag + MO Center= 5.9D-26, -1.1D-17, 2.9D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.998943 5 Kr s 24 -1.965678 5 Kr dxx + 27 -1.965680 5 Kr dyy 29 -1.965676 5 Kr dzz + 3 -0.936183 5 Kr s 4 -0.540196 5 Kr s + 2 -0.162886 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.153808 -6.576904 -6.576904 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.153719 -6.576860 -6.576860 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.153896 -6.576948 -6.576948 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.445 0.339 21.325 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.97E-02 0.10+100 1.9 + 2 2 0 0.46E-02 0.10E-03 1.9 + 3 3 0 0.46E-01 0.87E-03 1.9 + 4 4 0 0.18E-02 0.61E-03 1.9 + 5 5 1 0.44E-04 0.61E-06 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.232807059389 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.630458506 a.u. 17.1557 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.01531 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70015 + Occ. 18 b2u --- Virt. 19 b1u -0.71399 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.232807059389 + Excitation energy = 0.630458505899 + Excited state energy = -2752.602348553489 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.445 0.339 21.325 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 1.9 + 2 2 0 0.48E-01 0.47E-02 1.9 + 3 3 0 0.15E-01 0.51E-02 1.9 + 4 4 0 0.51E-03 0.55E-04 1.9 + 5 5 1 0.11E-04 0.48E-07 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.232807059389 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.610958418 a.u. 16.6250 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70581 + Occ. 18 b2u --- Virt. 19 b1u -0.70805 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.232807059389 + Excitation energy = 0.610958418395 + Excited state energy = -2752.621848640993 + + + Task times cpu: 23.4s wall: 23.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 868.5 + Time prior to 1st pass: 868.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.4185455718 -2.75D+03 5.61D-03 2.17D-01 869.4 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.4204516289 -1.91D-03 1.37D-03 3.29D-04 870.2 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.4204993804 -4.78D-05 3.91D-04 9.38D-05 871.1 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.4205107665 -1.14D-05 1.38D-05 1.02D-07 871.9 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.4205107799 -1.34D-08 1.30D-06 5.61D-10 872.8 + + + Total DFT energy = -2753.420510779892 + One electron energy = -3828.161252800741 + Coulomb energy = 1170.324367673667 + Exchange-Corr. energy = -95.583625652818 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059655 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.690749D+00 Symmetry=b3u + MO Center= -1.8D-18, -2.4D-33, 3.4D-32, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091636 5 Kr px 6 -0.450445 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.690748D+00 Symmetry=b2u + MO Center= 5.0D-32, 3.0D-17, 5.0D-32, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091636 5 Kr py 7 -0.450445 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.437765D+00 Symmetry=ag + MO Center= -3.8D-34, -2.1D-33, 1.7D-33, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960385 5 Kr dzz 18 -0.703047 5 Kr dxx + 21 -0.257338 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.437765D+00 Symmetry=b2g + MO Center= -1.0D-32, 7.1D-46, -4.0D-33, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722114 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.437764D+00 Symmetry=b3g + MO Center= -7.2D-47, 7.5D-34, -1.1D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722114 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.437763D+00 Symmetry=b1g + MO Center= -1.0D-32, 2.7D-34, -5.6D-47, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722114 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.437763D+00 Symmetry=ag + MO Center= 1.5D-33, 4.0D-32, 1.5D-33, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960383 5 Kr dyy 18 -0.703053 5 Kr dxx + 23 -0.257331 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.794587D-01 Symmetry=ag + MO Center= -1.1D-10, 2.3D-09, -1.1D-10, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663885 5 Kr s 3 0.476837 5 Kr s + 5 -0.440944 5 Kr s 2 0.170278 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.367226D-01 Symmetry=b1u + MO Center= 3.7D-20, -2.6D-21, 1.1D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.887930 5 Kr pz 11 0.411722 5 Kr pz + 17 0.263376 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.367153D-01 Symmetry=b3u + MO Center= 1.1D-10, -2.6D-21, 3.7D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.887942 5 Kr px 9 0.411726 5 Kr px + 15 0.263362 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.367080D-01 Symmetry=b2u + MO Center= 5.2D-20, -2.3D-09, 5.2D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.887954 5 Kr py 10 0.411730 5 Kr py + 16 0.263348 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.353670D-01 Symmetry=b1u + MO Center= -8.4D-22, 5.9D-23, -6.8D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272798 5 Kr pz 14 -1.101957 5 Kr pz + 11 -0.360591 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.353895D-01 Symmetry=b3u + MO Center= -6.8D-13, 5.8D-23, -8.4D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272801 5 Kr px 12 -1.101947 5 Kr px + 9 -0.360586 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.354120D-01 Symmetry=b2u + MO Center= -1.1D-21, 1.3D-11, -1.1D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272803 5 Kr py 13 -1.101937 5 Kr py + 10 -0.360582 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.393728D-01 Symmetry=ag + MO Center= 2.7D-25, -4.8D-24, 4.4D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.556138 5 Kr s 4 1.902854 5 Kr s + 24 -0.713424 5 Kr dxx 27 -0.713457 5 Kr dyy + 29 -0.713391 5 Kr dzz 3 -0.312734 5 Kr s + 2 0.192275 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.464672D-01 Symmetry=ag + MO Center= 1.6D-26, -9.4D-26, 3.7D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984475 5 Kr dzz 24 -0.720658 5 Kr dxx + 27 -0.263750 5 Kr dyy 23 -0.217999 5 Kr dzz + 18 0.159588 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.464681D-01 Symmetry=b2g + MO Center= -2.4D-36, 1.5D-37, 1.5D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765278 5 Kr dxz 20 -0.390905 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.464736D-01 Symmetry=b3g + MO Center= -1.0D-38, 1.0D-36, -6.7D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765278 5 Kr dyz 22 -0.390905 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.464790D-01 Symmetry=b1g + MO Center= -7.5D-37, -1.0D-36, 1.4D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765278 5 Kr dxy 19 -0.390905 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.464799D-01 Symmetry=ag + MO Center= -6.8D-27, 9.5D-26, 8.1D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984437 5 Kr dyy 24 -0.720685 5 Kr dxx + 29 -0.263819 5 Kr dzz 21 -0.217999 5 Kr dyy + 18 0.159585 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.872549D+00 Symmetry=ag + MO Center= 2.9D-28, 5.2D-25, 4.4D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.024120 5 Kr s 24 -1.970367 5 Kr dxx + 27 -1.970370 5 Kr dyy 29 -1.970365 5 Kr dzz + 3 -0.941466 5 Kr s 4 -0.528211 5 Kr s + 2 -0.161814 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.082060 -6.541030 -6.541030 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.081973 -6.540986 -6.540986 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.082148 -6.541074 -6.541074 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.437 0.335 21.009 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.96E-02 0.10+100 2.0 + 2 2 0 0.22E-02 0.84E-04 2.0 + 3 3 0 0.37E-01 0.36E-03 2.1 + 4 4 0 0.19E-02 0.58E-03 2.0 + 5 5 1 0.37E-04 0.63E-06 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.420510779892 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.639118825 a.u. 17.3913 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.55729 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.69601 + Occ. 18 b2u --- Virt. 19 b1u 0.71792 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.420510779892 + Excitation energy = 0.639118825487 + Excited state energy = -2752.781391954406 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.437 0.335 21.009 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 2.0 + 2 2 0 0.49E-01 0.80E-02 2.0 + 3 3 0 0.93E-02 0.34E-02 2.0 + 4 4 0 0.30E-03 0.22E-04 2.0 + 5 5 1 0.52E-05 0.16E-07 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.420510779892 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.618527656 a.u. 16.8310 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70599 + Occ. 18 b2u --- Virt. 19 b1u 0.70793 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.420510779892 + Excitation energy = 0.618527655597 + Excited state energy = -2752.801983124295 + + + Task times cpu: 25.4s wall: 25.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 893.9 + Time prior to 1st pass: 893.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2752.8399236684 -2.75D+03 8.55D-03 7.13D-01 894.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2752.8451975738 -5.27D-03 1.67D-03 1.12D-03 895.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2752.8452654400 -6.79D-05 7.99D-04 9.61D-05 896.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2752.8452789339 -1.35D-05 2.59D-04 3.32D-05 896.8 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2752.8452834504 -4.52D-06 5.63D-07 1.05D-10 897.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2752.8452834505 -1.41D-11 1.28D-09 6.67D-15 898.2 + + + Total DFT energy = -2752.845283450461 + One electron energy = -3827.473504341648 + Coulomb energy = 1169.594343213313 + Exchange-Corr. energy = -94.966122322126 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059778 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.141623D+00 Symmetry=b3u + MO Center= 2.1D-14, 1.2D-26, -1.7D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090097 5 Kr px 6 -0.449556 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.141622D+00 Symmetry=b2u + MO Center= -2.2D-25, -3.8D-13, -2.2D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090097 5 Kr py 7 -0.449556 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.092819D+00 Symmetry=ag + MO Center= -1.5D-18, 1.3D-18, -1.9D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959672 5 Kr dzz 18 -0.702523 5 Kr dxx + 21 -0.257150 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.092819D+00 Symmetry=b2g + MO Center= -3.4D-20, 2.8D-29, 7.1D-21, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720834 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.092818D+00 Symmetry=b3g + MO Center= -2.0D-30, 3.0D-17, -2.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720834 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.092818D+00 Symmetry=b1g + MO Center= -2.2D-18, 3.0D-17, -2.0D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720834 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.092817D+00 Symmetry=ag + MO Center= -1.2D-19, 1.9D-17, 1.8D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959669 5 Kr dyy 18 -0.702533 5 Kr dxx + 23 -0.257136 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.153225D-01 Symmetry=ag + MO Center= -2.3D-10, 6.0D-09, -2.4D-10, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678317 5 Kr s 3 0.480887 5 Kr s + 5 -0.442932 5 Kr s 2 0.174600 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.407952D-01 Symmetry=b1u + MO Center= 1.1D-19, -7.6D-21, 2.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.882022 5 Kr pz 11 0.412231 5 Kr pz + 17 0.270181 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.407873D-01 Symmetry=b3u + MO Center= 2.3D-10, -7.6D-21, 1.1D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.882035 5 Kr px 9 0.412235 5 Kr px + 15 0.270167 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.407795D-01 Symmetry=b2u + MO Center= 1.9D-19, -5.9D-09, 1.9D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882048 5 Kr py 10 0.412239 5 Kr py + 16 0.270152 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.660223D-01 Symmetry=b1u + MO Center= 4.3D-21, -3.0D-22, 2.4D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271374 5 Kr pz 14 -1.106699 5 Kr pz + 11 -0.364658 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.660451D-01 Symmetry=b3u + MO Center= 2.4D-12, -3.0D-22, 4.3D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271377 5 Kr px 12 -1.106689 5 Kr px + 9 -0.364653 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.660680D-01 Symmetry=b2u + MO Center= 2.1D-20, -1.5D-10, 2.1D-20, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271380 5 Kr py 13 -1.106679 5 Kr py + 10 -0.364648 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.705377D-01 Symmetry=ag + MO Center= -5.5D-18, 1.1D-16, -5.5D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.505340 5 Kr s 4 1.906181 5 Kr s + 24 -0.687286 5 Kr dxx 27 -0.687322 5 Kr dyy + 29 -0.687250 5 Kr dzz 3 -0.303047 5 Kr s + 2 0.194672 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.575606D-01 Symmetry=ag + MO Center= 7.6D-18, -6.7D-18, 9.9D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984384 5 Kr dzz 24 -0.720590 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.221120 5 Kr dzz + 18 0.161873 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.575616D-01 Symmetry=b2g + MO Center= 7.9D-21, 4.1D-26, -1.7D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765113 5 Kr dxz 20 -0.396502 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.575670D-01 Symmetry=b3g + MO Center= -2.9D-27, -1.5D-16, 1.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765113 5 Kr dyz 22 -0.396502 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.575725D-01 Symmetry=b1g + MO Center= 1.1D-17, -1.5D-16, -2.9D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765113 5 Kr dxy 19 -0.396502 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.575735D-01 Symmetry=ag + MO Center= 1.2D-18, -9.3D-17, -1.0D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984344 5 Kr dyy 24 -0.720619 5 Kr dxx + 29 -0.263796 5 Kr dzz 21 -0.221121 5 Kr dyy + 18 0.161869 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.729569D+00 Symmetry=ag + MO Center= 2.4D-18, -4.8D-17, 2.5D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.067011 5 Kr s 24 -1.978883 5 Kr dxx + 27 -1.978885 5 Kr dyy 29 -1.978880 5 Kr dzz + 3 -0.951601 5 Kr s 4 -0.498130 5 Kr s + 2 -0.159349 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.151910 -6.575955 -6.575955 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.151817 -6.575909 -6.575909 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.152003 -6.576002 -6.576002 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.341 0.266 16.512 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.0 + 2 2 0 0.84E-02 0.16E-02 1.0 + 3 3 1 0.83E-04 0.85E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2752.845283450461 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.606832181 a.u. 16.5128 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00045 XY -0.00003 XZ 0.00000 + Transition Moments YY 0.00050 YZ -0.01566 ZZ 0.00043 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70005 + Occ. 18 b2u --- Virt. 19 b1u 0.71409 + + Target root = 1 + Target symmetry = none + Ground state energy = -2752.845283450461 + Excitation energy = 0.606832181208 + Excited state energy = -2752.238451269253 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.341 0.266 16.512 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.0 + 2 2 0 0.53E-02 0.87E-02 1.0 + 3 3 1 0.83E-04 0.34E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2752.845283450461 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.589518590 a.u. 16.0416 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70579 + Occ. 18 b2u --- Virt. 19 b1u -0.70829 + + Target root = 1 + Target symmetry = none + Ground state energy = -2752.845283450461 + Excitation energy = 0.589518590215 + Excited state energy = -2752.255764860246 + + + Task times cpu: 11.3s wall: 11.3s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 905.1 + Time prior to 1st pass: 905.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.0106069333 -2.75D+03 8.52D-03 6.12D-01 905.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.0154666803 -4.86D-03 1.77D-03 1.05D-03 906.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.0155358809 -6.92D-05 8.42D-04 1.20D-04 907.3 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.0155536118 -1.77D-05 2.49D-04 3.19D-05 908.0 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.0155578227 -4.21D-06 4.63D-07 7.53D-11 908.8 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.0155578227 -1.73D-11 2.11D-09 1.12D-14 909.5 + + + Total DFT energy = -2753.015557822738 + One electron energy = -3827.526701513582 + Coulomb energy = 1169.650902255156 + Exchange-Corr. energy = -95.139758564312 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059805 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.140470D+00 Symmetry=b3u + MO Center= 2.4D-16, 1.5D-30, -2.5D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090228 5 Kr px 6 -0.449600 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.140469D+00 Symmetry=b2u + MO Center= -3.5D-29, -4.8D-15, -3.5D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090228 5 Kr py 7 -0.449600 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.089938D+00 Symmetry=ag + MO Center= -1.9D-18, 1.7D-18, -2.4D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959697 5 Kr dzz 18 -0.702541 5 Kr dxx + 21 -0.257156 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.089938D+00 Symmetry=b2g + MO Center= 4.8D-20, 4.7D-31, 2.2D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720879 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.089937D+00 Symmetry=b3g + MO Center= -3.2D-32, 3.8D-17, -2.8D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720879 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.089936D+00 Symmetry=b1g + MO Center= -2.8D-18, 3.8D-17, -3.2D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720879 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.089936D+00 Symmetry=ag + MO Center= -2.7D-19, 2.3D-17, 2.5D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959694 5 Kr dyy 18 -0.702551 5 Kr dxx + 23 -0.257143 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.133965D-01 Symmetry=ag + MO Center= -2.8D-10, 7.3D-09, -2.8D-10, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677346 5 Kr s 3 0.478219 5 Kr s + 5 -0.437377 5 Kr s 2 0.174262 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.393155D-01 Symmetry=b1u + MO Center= 1.6D-19, -1.1D-20, 2.8D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.883003 5 Kr pz 11 0.412350 5 Kr pz + 17 0.269054 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.393077D-01 Symmetry=b3u + MO Center= 2.8D-10, -1.1D-20, 1.6D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.883016 5 Kr px 9 0.412354 5 Kr px + 15 0.269039 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.392999D-01 Symmetry=b2u + MO Center= 2.8D-19, -7.1D-09, 2.8D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.883029 5 Kr py 10 0.412358 5 Kr py + 16 0.269025 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.699831D-01 Symmetry=b1u + MO Center= 3.7D-21, -2.6D-22, 1.5D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271613 5 Kr pz 14 -1.105916 5 Kr pz + 11 -0.364131 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.700058D-01 Symmetry=b3u + MO Center= 1.5D-12, -2.6D-22, 3.7D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271616 5 Kr px 12 -1.105906 5 Kr px + 9 -0.364127 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.700286D-01 Symmetry=b2u + MO Center= 2.8D-20, -1.6D-10, 2.8D-20, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271619 5 Kr py 13 -1.105896 5 Kr py + 10 -0.364122 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.762997D-01 Symmetry=ag + MO Center= -7.0D-18, 1.5D-16, -7.0D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.502699 5 Kr s 4 1.906790 5 Kr s + 24 -0.686024 5 Kr dxx 27 -0.686062 5 Kr dyy + 29 -0.685987 5 Kr dzz 3 -0.303177 5 Kr s + 2 0.194814 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.572527D-01 Symmetry=ag + MO Center= 1.0D-17, -8.7D-18, 1.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984388 5 Kr dzz 24 -0.720592 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.221012 5 Kr dzz + 18 0.161794 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.572537D-01 Symmetry=b2g + MO Center= 1.9D-21, 3.8D-26, -9.6D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765119 5 Kr dxz 20 -0.396309 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.572592D-01 Symmetry=b3g + MO Center= -2.7D-27, -2.0D-16, 1.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765119 5 Kr dyz 22 -0.396308 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.572647D-01 Symmetry=b1g + MO Center= 1.5D-17, -2.0D-16, -2.7D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765119 5 Kr dxy 19 -0.396308 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.572656D-01 Symmetry=ag + MO Center= 1.6D-18, -1.2D-16, -1.3D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984347 5 Kr dyy 24 -0.720622 5 Kr dxx + 29 -0.263798 5 Kr dzz 21 -0.221013 5 Kr dyy + 18 0.161790 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.733327D+00 Symmetry=ag + MO Center= 3.1D-18, -6.1D-17, 3.1D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.069892 5 Kr s 24 -1.979345 5 Kr dxx + 27 -1.979348 5 Kr dyy 29 -1.979343 5 Kr dzz + 3 -0.951763 5 Kr s 4 -0.498190 5 Kr s + 2 -0.159419 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.139545 -6.569773 -6.569773 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.139452 -6.569726 -6.569726 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.139638 -6.569819 -6.569819 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.339 0.270 16.579 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.0 + 2 2 0 0.80E-02 0.10E-02 1.0 + 3 3 0 0.11E-03 0.79E-04 1.0 + 4 4 1 0.67E-04 0.24E-07 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.015557822738 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.609313053 a.u. 16.5803 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00085 XY 0.00005 XZ 0.00000 + Transition Moments YY -0.00051 YZ 0.02485 ZZ -0.00042 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.69588 + Occ. 18 b2u --- Virt. 19 b1u -0.71816 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.015557822738 + Excitation energy = 0.609313053198 + Excited state energy = -2752.406244769540 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.339 0.270 16.579 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.0 + 2 2 0 0.55E-02 0.92E-02 1.0 + 3 3 1 0.94E-04 0.36E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.015557822738 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.590887061 a.u. 16.0789 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70586 + Occ. 18 b2u --- Virt. 19 b1u -0.70821 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.015557822738 + Excitation energy = 0.590887061105 + Excited state energy = -2752.424670761633 + + + Task times cpu: 12.3s wall: 12.3s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 917.4 + Time prior to 1st pass: 917.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.0752096790 -2.75D+03 8.46D-03 5.74D-01 918.2 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.0799268671 -4.72D-03 1.55D-03 1.02D-03 918.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.0799887810 -6.19D-05 7.36D-04 7.79D-05 919.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.0799995567 -1.08D-05 2.46D-04 2.94D-05 920.4 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.0800036178 -4.06D-06 5.38D-07 9.76D-11 921.1 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.0800036178 -1.68D-11 3.43D-09 1.44D-14 921.8 + + + Total DFT energy = -2753.080003617790 + One electron energy = -3827.485509451295 + Coulomb energy = 1169.608599408980 + Exchange-Corr. energy = -95.203093575475 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059755 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.141931D+00 Symmetry=b3u + MO Center= -4.1D-15, -3.2D-27, 4.5D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090285 5 Kr px 6 -0.449618 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.141930D+00 Symmetry=b2u + MO Center= 9.0D-26, 1.2D-13, 8.9D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090285 5 Kr py 7 -0.449618 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.090697D+00 Symmetry=ag + MO Center= -3.6D-29, 2.6D-18, 5.0D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959714 5 Kr dzz 18 -0.702551 5 Kr dxx + 21 -0.257163 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.090697D+00 Symmetry=b2g + MO Center= 9.4D-25, 5.3D-29, 9.2D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720908 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.090696D+00 Symmetry=b3g + MO Center= -1.6D-38, -6.5D-26, -3.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720908 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.090695D+00 Symmetry=b1g + MO Center= -3.3D-18, -6.5D-26, -1.6D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720908 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.090695D+00 Symmetry=ag + MO Center= 4.8D-30, 3.7D-17, 1.9D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959710 5 Kr dyy 18 -0.702565 5 Kr dxx + 23 -0.257145 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.136280D-01 Symmetry=ag + MO Center= 5.7D-28, -6.7D-17, 5.8D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677838 5 Kr s 3 0.477209 5 Kr s + 5 -0.435358 5 Kr s 2 0.174269 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.396087D-01 Symmetry=b1u + MO Center= 6.7D-22, -4.7D-23, -3.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.882200 5 Kr pz 11 0.411997 5 Kr pz + 17 0.269977 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.396009D-01 Symmetry=b3u + MO Center= -3.7D-13, -4.7D-23, 6.7D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.882213 5 Kr px 9 0.412001 5 Kr px + 15 0.269963 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.395931D-01 Symmetry=b2u + MO Center= 9.3D-22, 7.5D-12, 9.3D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882225 5 Kr py 10 0.412006 5 Kr py + 16 0.269948 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.663607D-01 Symmetry=b1u + MO Center= 2.0D-22, -1.4D-23, 4.8D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271417 5 Kr pz 14 -1.106557 5 Kr pz + 11 -0.364362 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.663833D-01 Symmetry=b3u + MO Center= 4.8D-13, -1.4D-23, 2.0D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271420 5 Kr px 12 -1.106547 5 Kr px + 9 -0.364357 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.664059D-01 Symmetry=b2u + MO Center= 2.8D-22, -9.6D-12, 2.8D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271423 5 Kr py 13 -1.106537 5 Kr py + 10 -0.364352 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.764516D-01 Symmetry=ag + MO Center= -1.3D-25, 1.4D-16, -1.2D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.508844 5 Kr s 4 1.905708 5 Kr s + 24 -0.688981 5 Kr dxx 27 -0.689019 5 Kr dyy + 29 -0.688944 5 Kr dzz 3 -0.304052 5 Kr s + 2 0.194410 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.569085D-01 Symmetry=ag + MO Center= -2.2D-28, -8.4D-18, 7.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984391 5 Kr dzz 24 -0.720594 5 Kr dxx + 27 -0.263723 5 Kr dyy 23 -0.220940 5 Kr dzz + 18 0.161742 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.569095D-01 Symmetry=b2g + MO Center= 5.6D-36, 1.8D-26, 4.7D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765123 5 Kr dxz 20 -0.396180 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.569150D-01 Symmetry=b3g + MO Center= -2.6D-38, 1.5D-28, 1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765123 5 Kr dyz 22 -0.396180 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.569205D-01 Symmetry=b1g + MO Center= 1.4D-17, 1.5D-28, -9.8D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765123 5 Kr dxy 19 -0.396180 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.569215D-01 Symmetry=ag + MO Center= 4.2D-28, -1.2D-16, 6.3D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984349 5 Kr dyy 24 -0.720623 5 Kr dxx + 29 -0.263799 5 Kr dzz 21 -0.220941 5 Kr dyy + 18 0.161738 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.731548D+00 Symmetry=ag + MO Center= -1.3D-27, -5.7D-17, -4.3D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.065054 5 Kr s 24 -1.978436 5 Kr dxx + 27 -1.978438 5 Kr dyy 29 -1.978433 5 Kr dzz + 3 -0.950575 5 Kr s 4 -0.501352 5 Kr s + 2 -0.159793 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.150108 -6.575054 -6.575054 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.150015 -6.575008 -6.575008 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.150201 -6.575101 -6.575101 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.340 0.266 16.489 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.0 + 2 2 0 0.84E-02 0.20E-02 1.0 + 3 3 0 0.11E-03 0.86E-04 1.0 + 4 4 1 0.75E-04 0.20E-07 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.080003617790 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.605983998 a.u. 16.4897 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00075 XY 0.00008 XZ 0.00000 + Transition Moments YY -0.00048 YZ 0.01232 ZZ -0.00038 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.70155 + Occ. 18 b2u --- Virt. 19 b1u -0.71262 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.080003617790 + Excitation energy = 0.605983997718 + Excited state energy = -2752.474019620072 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.340 0.266 16.489 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.0 + 2 2 0 0.54E-02 0.83E-02 1.0 + 3 3 1 0.98E-04 0.35E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.080003617790 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.589472409 a.u. 16.0404 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70573 + Occ. 18 b2u --- Virt. 19 b1u -0.70835 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.080003617790 + Excitation energy = 0.589472409426 + Excited state energy = -2752.490531208364 + + + Task times cpu: 12.3s wall: 12.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 929.7 + Time prior to 1st pass: 929.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.8930323872 -2.75D+03 1.36D-02 1.15D+00 930.8 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2754.8964113768 -3.38D-03 8.87D-03 9.95D-03 931.8 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2754.8999315485 -3.52D-03 2.90D-03 4.64D-03 932.9 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2754.9003984202 -4.67D-04 3.76D-04 1.31D-05 933.9 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2754.9004009615 -2.54D-06 1.66D-04 4.53D-06 935.0 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2754.9004016876 -7.26D-07 2.56D-05 1.26D-07 936.0 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2754.9004017685 -8.10D-08 8.15D-07 1.30D-10 937.1 + + + Total DFT energy = -2754.900401768548 + One electron energy = -3829.099689112777 + Coulomb energy = 1171.298391170884 + Exchange-Corr. energy = -97.099103826655 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059804 + + Total iterative time = 7.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.223583D+00 Symmetry=b3u + MO Center= 1.2D-16, 1.6D-30, -2.3D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091925 5 Kr px 6 -0.449653 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.223582D+00 Symmetry=b2u + MO Center= 5.4D-28, 4.1D-14, 5.4D-28, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091925 5 Kr py 7 -0.449653 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.177220D+00 Symmetry=ag + MO Center= 8.4D-32, -7.7D-31, -1.1D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960704 5 Kr dzz 18 -0.703280 5 Kr dxx + 21 -0.257424 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.177220D+00 Symmetry=b2g + MO Center= 2.3D-28, 5.2D-40, 2.2D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722684 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.177219D+00 Symmetry=b3g + MO Center= 2.5D-43, -1.6D-29, 3.4D-28, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722684 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.177219D+00 Symmetry=b1g + MO Center= 3.4D-28, -1.6D-29, -4.6D-43, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722684 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.177219D+00 Symmetry=ag + MO Center= 1.0D-31, 4.9D-30, 4.3D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960701 5 Kr dyy 18 -0.703286 5 Kr dxx + 23 -0.257415 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.185735D-01 Symmetry=ag + MO Center= -3.0D-12, 7.8D-11, -3.0D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.687259 5 Kr s 3 0.476360 5 Kr s + 5 -0.434793 5 Kr s 2 0.174666 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.423238D-01 Symmetry=b1u + MO Center= 2.0D-23, -1.4D-24, 3.0D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.894353 5 Kr pz 11 0.413355 5 Kr pz + 17 0.255934 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.423162D-01 Symmetry=b3u + MO Center= 3.0D-12, -1.4D-24, 2.0D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.894366 5 Kr px 9 0.413359 5 Kr px + 15 0.255919 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.423085D-01 Symmetry=b2u + MO Center= 3.6D-23, -7.6D-11, 3.6D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.894378 5 Kr py 10 0.413363 5 Kr py + 16 0.255905 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.720718D-01 Symmetry=b1u + MO Center= -2.2D-26, 1.5D-27, 3.7D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.274314 5 Kr pz 14 -1.096747 5 Kr pz + 11 -0.357885 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.720948D-01 Symmetry=b3u + MO Center= 3.7D-15, 1.5D-27, -2.1D-26, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.274317 5 Kr px 12 -1.096736 5 Kr px + 9 -0.357881 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.721179D-01 Symmetry=b2u + MO Center= 3.9D-24, -2.0D-12, 3.9D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.274320 5 Kr py 13 -1.096726 5 Kr py + 10 -0.357876 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.794324D-01 Symmetry=ag + MO Center= -7.8D-28, -1.7D-26, 6.2D-28, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.493108 5 Kr s 4 1.905374 5 Kr s + 24 -0.680424 5 Kr dxx 27 -0.680463 5 Kr dyy + 29 -0.680386 5 Kr dzz 3 -0.304022 5 Kr s + 2 0.194093 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.561531D-01 Symmetry=ag + MO Center= -2.4D-28, 2.1D-27, -4.8D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984515 5 Kr dzz 24 -0.720685 5 Kr dxx + 27 -0.263755 5 Kr dyy 23 -0.216593 5 Kr dzz + 18 0.158559 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.561540D-01 Symmetry=b2g + MO Center= 5.2D-39, 6.9D-39, -7.2D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765346 5 Kr dxz 20 -0.388385 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.561595D-01 Symmetry=b3g + MO Center= -5.4D-40, -3.9D-40, -4.6D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765346 5 Kr dyz 22 -0.388385 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.561650D-01 Symmetry=b1g + MO Center= -9.9D-39, 4.3D-40, -4.8D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765346 5 Kr dxy 19 -0.388385 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.561660D-01 Symmetry=ag + MO Center= 5.9D-28, 1.0D-26, 2.2D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984473 5 Kr dyy 24 -0.720714 5 Kr dxx + 29 -0.263833 5 Kr dzz 21 -0.216594 5 Kr dyy + 18 0.158556 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.727740D+00 Symmetry=ag + MO Center= -1.1D-28, -1.5D-26, 1.6D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.078543 5 Kr s 24 -1.981396 5 Kr dxx + 27 -1.981398 5 Kr dyy 29 -1.981393 5 Kr dzz + 3 -0.948197 5 Kr s 4 -0.491120 5 Kr s + 2 -0.157653 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.956099 -6.478049 -6.478049 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.956010 -6.478005 -6.478005 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -12.956188 -6.478094 -6.478094 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.342 0.272 16.718 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.1 + 2 2 0 0.49E-02 0.50E-03 1.1 + 3 3 0 0.12E-03 0.33E-04 1.1 + 4 4 0 0.11E-03 0.46E-09 1.1 + 5 5 1 0.28E-06 0.29E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.900401768548 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.613555198 a.u. 16.6957 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00001 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.54441 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.68149 + Occ. 18 b2u --- Virt. 19 b1u 0.73157 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.900401768548 + Excitation energy = 0.613555198264 + Excited state energy = -2754.286846570284 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.342 0.272 16.718 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.1 + 2 2 0 0.66E-02 0.56E-02 1.1 + 3 3 0 0.12E-03 0.54E-04 1.1 + 4 4 1 0.36E-06 0.40E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.900401768548 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.603233803 a.u. 16.4148 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70502 + Occ. 18 b2u --- Virt. 19 b1u 0.70897 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.900401768548 + Excitation energy = 0.603233803324 + Excited state energy = -2754.297167965224 + + + Task times cpu: 18.3s wall: 18.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 948.0 + Time prior to 1st pass: 948.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.8183450850 -2.75D+03 1.23D-02 1.23D+00 949.1 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2754.8217605040 -3.42D-03 8.28D-03 8.09D-03 950.1 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2754.8235639496 -1.80D-03 3.01D-03 4.56D-03 951.2 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2754.8241414546 -5.78D-04 3.02D-04 8.44D-06 952.2 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2754.8241429646 -1.51D-06 1.19D-04 2.59D-06 953.3 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2754.8241435237 -5.59D-07 1.60D-05 5.07D-08 954.3 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2754.8241435399 -1.63D-08 4.61D-07 4.25D-11 955.4 + + + Total DFT energy = -2754.824143539932 + One electron energy = -3828.903235847265 + Coulomb energy = 1171.092728183926 + Exchange-Corr. energy = -97.013635876592 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059673 + + Total iterative time = 7.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.228742D+00 Symmetry=b3u + MO Center= -1.0D-13, -1.0D-25, 1.5D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091812 5 Kr px 6 -0.449630 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.228741D+00 Symmetry=b2u + MO Center= 4.3D-24, 4.2D-12, 4.3D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091812 5 Kr py 7 -0.449630 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.183067D+00 Symmetry=ag + MO Center= 1.4D-29, -2.5D-28, -2.7D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960680 5 Kr dzz 18 -0.703258 5 Kr dxx + 21 -0.257422 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.183067D+00 Symmetry=b2g + MO Center= 1.4D-24, 2.4D-34, 1.4D-24, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722640 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.183066D+00 Symmetry=b3g + MO Center= -6.0D-38, -9.7D-26, 2.0D-24, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722640 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.183065D+00 Symmetry=b1g + MO Center= 2.0D-24, -9.5D-26, -6.0D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722640 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.183065D+00 Symmetry=ag + MO Center= -2.1D-29, -8.5D-28, -8.0D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960675 5 Kr dyy 18 -0.703272 5 Kr dxx + 23 -0.257403 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.229362D-01 Symmetry=ag + MO Center= -2.9D-28, 5.6D-27, -2.8D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.688716 5 Kr s 3 0.479808 5 Kr s + 5 -0.441332 5 Kr s 2 0.174986 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.460860D-01 Symmetry=b1u + MO Center= 5.7D-22, -4.0D-23, -3.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.890966 5 Kr pz 11 0.412427 5 Kr pz + 17 0.259864 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.460783D-01 Symmetry=b3u + MO Center= -3.4D-13, -4.0D-23, 5.7D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.890978 5 Kr px 9 0.412431 5 Kr px + 15 0.259850 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.460706D-01 Symmetry=b2u + MO Center= 8.0D-22, 6.9D-12, 8.0D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890990 5 Kr py 10 0.412435 5 Kr py + 16 0.259835 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.589374D-01 Symmetry=b1u + MO Center= 1.8D-22, -1.3D-23, 4.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273519 5 Kr pz 14 -1.099502 5 Kr pz + 11 -0.359298 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.589603D-01 Symmetry=b3u + MO Center= 4.5D-13, -1.3D-23, 1.8D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273522 5 Kr px 12 -1.099492 5 Kr px + 9 -0.359293 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.589831D-01 Symmetry=b2u + MO Center= 2.5D-22, -9.0D-12, 2.5D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273525 5 Kr py 13 -1.099481 5 Kr py + 10 -0.359289 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.700938D-01 Symmetry=ag + MO Center= 1.3D-25, -2.6D-25, -1.2D-25, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.501150 5 Kr s 4 1.903713 5 Kr s + 24 -0.684306 5 Kr dxx 27 -0.684343 5 Kr dyy + 29 -0.684269 5 Kr dzz 3 -0.304083 5 Kr s + 2 0.193538 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.547532D-01 Symmetry=ag + MO Center= 2.8D-28, -1.2D-27, -2.2D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984511 5 Kr dzz 24 -0.720683 5 Kr dxx + 27 -0.263756 5 Kr dyy 23 -0.216703 5 Kr dzz + 18 0.158640 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.547541D-01 Symmetry=b2g + MO Center= -6.0D-36, -1.1D-37, -8.1D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765341 5 Kr dxz 20 -0.388582 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.547596D-01 Symmetry=b3g + MO Center= 3.7D-38, 4.4D-37, -7.7D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765341 5 Kr dyz 22 -0.388582 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.547651D-01 Symmetry=b1g + MO Center= -7.7D-36, 4.7D-38, -3.7D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765341 5 Kr dxy 19 -0.388581 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.547661D-01 Symmetry=ag + MO Center= -8.5D-29, 2.9D-27, 4.4D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984470 5 Kr dyy 24 -0.720712 5 Kr dxx + 29 -0.263831 5 Kr dzz 21 -0.216704 5 Kr dyy + 18 0.158636 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.718168D+00 Symmetry=ag + MO Center= -7.4D-27, -2.0D-26, -1.9D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.071269 5 Kr s 24 -1.980199 5 Kr dxx + 27 -1.980201 5 Kr dyy 29 -1.980196 5 Kr dzz + 3 -0.946315 5 Kr s 4 -0.493387 5 Kr s + 2 -0.157834 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.000762 -6.500381 -6.500381 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.000672 -6.500336 -6.500336 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.000852 -6.500426 -6.500426 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.346 0.259 16.463 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.1 + 2 2 0 0.77E-02 0.16E-02 1.1 + 3 3 1 0.92E-04 0.72E-04 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.824143539932 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.605038308 a.u. 16.4639 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00085 XY -0.00006 XZ 0.00000 + Transition Moments YY 0.00095 YZ -0.01532 ZZ 0.00080 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70007 + Occ. 18 b2u --- Virt. 19 b1u 0.71407 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.824143539932 + Excitation energy = 0.605038307822 + Excited state energy = -2754.219105232110 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.346 0.259 16.463 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 1.1 + 2 2 0 0.71E-02 0.25E-02 1.1 + 3 3 0 0.13E-03 0.65E-04 1.1 + 4 4 1 0.41E-06 0.48E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.824143539932 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.600069423 a.u. 16.3287 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70251 + Occ. 18 b2u --- Virt. 19 b1u 0.71141 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.824143539932 + Excitation energy = 0.600069422748 + Excited state energy = -2754.224074117184 + + + Task times cpu: 16.0s wall: 16.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 964.0 + Time prior to 1st pass: 964.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.6750308995 -2.75D+03 1.26D-02 1.26D+00 965.0 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2754.6785243267 -3.49D-03 8.43D-03 8.53D-03 966.1 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2754.6807901186 -2.27D-03 2.98D-03 4.57D-03 967.1 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2754.6813532858 -5.63D-04 3.39D-04 1.04D-05 968.1 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2754.6813550856 -1.80D-06 1.38D-04 3.39D-06 969.2 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2754.6813558256 -7.40D-07 1.89D-05 6.96D-08 970.2 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2754.6813558472 -2.16D-08 5.67D-07 6.42D-11 971.2 + + + Total DFT energy = -2754.681355847250 + One electron energy = -3828.935519745032 + Coulomb energy = 1171.125824882167 + Exchange-Corr. energy = -96.871660984385 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059730 + + Total iterative time = 7.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.226718D+00 Symmetry=b3u + MO Center= 3.6D-14, 2.4D-26, -3.4D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091767 5 Kr px 6 -0.449656 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.226717D+00 Symmetry=b2u + MO Center= -4.9D-25, -7.2D-13, -4.8D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091767 5 Kr py 7 -0.449656 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.180896D+00 Symmetry=ag + MO Center= -1.6D-18, 1.4D-18, 1.6D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960653 5 Kr dzz 18 -0.703239 5 Kr dxx + 21 -0.257414 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.180896D+00 Symmetry=b2g + MO Center= 5.2D-25, 3.2D-29, -1.2D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722592 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.180895D+00 Symmetry=b3g + MO Center= -2.2D-30, -3.5D-26, -2.3D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722592 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.180894D+00 Symmetry=b1g + MO Center= -2.3D-18, 3.2D-17, -8.5D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722592 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.180894D+00 Symmetry=ag + MO Center= -1.9D-19, 2.0D-17, -1.5D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960649 5 Kr dyy 18 -0.703251 5 Kr dxx + 23 -0.257397 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.232163D-01 Symmetry=ag + MO Center= 3.4D-18, -6.4D-17, -1.7D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.688036 5 Kr s 3 0.480171 5 Kr s + 5 -0.440072 5 Kr s 2 0.174825 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.464016D-01 Symmetry=b1u + MO Center= 6.6D-22, -4.6D-23, -3.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891909 5 Kr pz 11 0.412804 5 Kr pz + 17 0.258771 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.463939D-01 Symmetry=b3u + MO Center= -3.7D-13, -4.6D-23, 6.6D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891922 5 Kr px 9 0.412808 5 Kr px + 15 0.258756 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.463862D-01 Symmetry=b2u + MO Center= 9.2D-22, 7.4D-12, 9.2D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891934 5 Kr py 10 0.412812 5 Kr py + 16 0.258742 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.616965D-01 Symmetry=b1u + MO Center= 2.1D-22, -1.5D-23, 4.8D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273742 5 Kr pz 14 -1.098737 5 Kr pz + 11 -0.358996 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.617194D-01 Symmetry=b3u + MO Center= 4.8D-13, -1.5D-23, 2.1D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273745 5 Kr px 12 -1.098727 5 Kr px + 9 -0.358992 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.617423D-01 Symmetry=b2u + MO Center= 3.0D-22, -9.7D-12, 3.0D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273748 5 Kr py 13 -1.098716 5 Kr py + 10 -0.358987 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.716250D-01 Symmetry=ag + MO Center= -6.5D-18, 1.4D-16, -1.1D-25, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.494944 5 Kr s 4 1.904641 5 Kr s + 24 -0.681311 5 Kr dxx 27 -0.681348 5 Kr dyy + 29 -0.681273 5 Kr dzz 3 -0.302907 5 Kr s + 2 0.193857 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.536847D-01 Symmetry=ag + MO Center= 9.3D-18, -8.1D-18, -9.1D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984508 5 Kr dzz 24 -0.720681 5 Kr dxx + 27 -0.263755 5 Kr dyy 23 -0.216822 5 Kr dzz + 18 0.158727 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.536857D-01 Symmetry=b2g + MO Center= -2.1D-30, 1.8D-26, 1.4D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765335 5 Kr dxz 20 -0.388796 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.536912D-01 Symmetry=b3g + MO Center= -1.2D-27, 1.4D-28, 1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765335 5 Kr dyz 22 -0.388795 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.536967D-01 Symmetry=b1g + MO Center= 1.4D-17, -1.8D-16, -1.8D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765335 5 Kr dxy 19 -0.388795 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.536976D-01 Symmetry=ag + MO Center= 1.5D-18, -1.1D-16, -3.7D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984467 5 Kr dyy 24 -0.720709 5 Kr dxx + 29 -0.263830 5 Kr dzz 21 -0.216823 5 Kr dyy + 18 0.158723 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.718790D+00 Symmetry=ag + MO Center= 2.9D-18, -5.8D-17, 3.7D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.076543 5 Kr s 24 -1.981127 5 Kr dxx + 27 -1.981130 5 Kr dyy 29 -1.981125 5 Kr dzz + 3 -0.947766 5 Kr s 4 -0.490642 5 Kr s + 2 -0.157540 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.988644 -6.494322 -6.494322 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.988554 -6.494277 -6.494277 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -12.988734 -6.494367 -6.494367 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.346 0.262 16.547 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.1 + 2 2 0 0.74E-02 0.95E-03 1.2 + 3 3 0 0.11E-03 0.70E-04 1.1 + 4 4 1 0.52E-04 0.25E-07 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.681355847250 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.608112798 a.u. 16.5476 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00087 XY 0.00005 XZ 0.00000 + Transition Moments YY -0.00053 YZ 0.02566 ZZ -0.00041 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u 0.69529 + Occ. 18 b2u --- Virt. 19 b1u -0.71873 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.681355847250 + Excitation energy = 0.608112797751 + Excited state energy = -2754.073243049499 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.346 0.262 16.547 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 1.2 + 2 2 0 0.70E-02 0.33E-02 1.2 + 3 3 0 0.13E-03 0.64E-04 1.2 + 4 4 1 0.39E-06 0.44E-08 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.681355847250 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.601640430 a.u. 16.3715 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70355 + Occ. 18 b2u --- Virt. 19 b1u -0.71039 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.681355847250 + Excitation energy = 0.601640430184 + Excited state energy = -2754.079715417065 + + + Task times cpu: 17.3s wall: 17.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 981.3 + Time prior to 1st pass: 981.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7441544725 -2.75D+03 1.28D-02 1.35D+00 982.4 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2754.7477258252 -3.57D-03 8.79D-03 8.78D-03 983.5 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2754.7489760625 -1.25D-03 3.34D-03 5.36D-03 984.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2754.7496869821 -7.11D-04 2.36D-04 5.84D-06 985.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2754.7496881245 -1.14D-06 8.14D-05 1.29D-06 986.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2754.7496883891 -2.65D-07 1.05D-05 2.18D-08 987.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2754.7496883969 -7.72D-09 3.26D-07 2.15D-11 988.7 + + + Total DFT energy = -2754.749688396852 + One electron energy = -3828.953256164980 + Coulomb energy = 1171.143630212489 + Exchange-Corr. energy = -96.940062444360 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059750 + + Total iterative time = 7.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.228381D+00 Symmetry=b3u + MO Center= -7.0D-17, -2.7D-30, 4.8D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091758 5 Kr px 6 -0.449611 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.228380D+00 Symmetry=b2u + MO Center= 4.2D-29, 1.0D-15, 6.7D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091758 5 Kr py 7 -0.449611 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.180893D+00 Symmetry=ag + MO Center= -3.8D-32, 2.4D-18, 7.2D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960629 5 Kr dzz 18 -0.703216 5 Kr dxx + 21 -0.257412 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.180893D+00 Symmetry=b2g + MO Center= 3.5D-29, 2.4D-30, 9.1D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722545 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.180892D+00 Symmetry=b3g + MO Center= -2.9D-44, -1.9D-30, -2.8D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722546 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.180892D+00 Symmetry=b1g + MO Center= -2.8D-18, -5.9D-30, 1.3D-44, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722546 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.180892D+00 Symmetry=ag + MO Center= 2.0D-33, 3.4D-17, -2.2D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960621 5 Kr dyy 18 -0.703236 5 Kr dxx + 23 -0.257385 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.253713D-01 Symmetry=ag + MO Center= -3.4D-12, 7.2D-11, -3.4D-12, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.690516 5 Kr s 3 0.478477 5 Kr s + 5 -0.434391 5 Kr s 2 0.175234 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.483925D-01 Symmetry=b1u + MO Center= 1.4D-23, -1.0D-24, 3.3D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.892192 5 Kr pz 11 0.412915 5 Kr pz + 17 0.258442 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.483848D-01 Symmetry=b3u + MO Center= 3.3D-12, -1.0D-24, 1.4D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.892205 5 Kr px 9 0.412919 5 Kr px + 15 0.258428 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.483771D-01 Symmetry=b2u + MO Center= 2.1D-23, -7.0D-11, 2.1D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.892217 5 Kr py 10 0.412923 5 Kr py + 16 0.258414 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.534157D-01 Symmetry=b1u + MO Center= 1.6D-24, -1.1D-25, 8.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273808 5 Kr pz 14 -1.098507 5 Kr pz + 11 -0.358898 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.534384D-01 Symmetry=b3u + MO Center= 8.3D-14, -1.1D-25, 1.6D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273811 5 Kr px 12 -1.098497 5 Kr px + 9 -0.358894 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.534611D-01 Symmetry=b2u + MO Center= 2.7D-24, -2.0D-12, 2.7D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273814 5 Kr py 13 -1.098487 5 Kr py + 10 -0.358889 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.712911D-01 Symmetry=ag + MO Center= -8.5D-28, 1.2D-16, -1.4D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.510494 5 Kr s 4 1.901479 5 Kr s + 24 -0.688682 5 Kr dxx 27 -0.688719 5 Kr dyy + 29 -0.688644 5 Kr dzz 3 -0.304808 5 Kr s + 2 0.192823 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.522034D-01 Symmetry=ag + MO Center= -9.9D-29, -7.5D-18, -3.1D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984506 5 Kr dzz 24 -0.720678 5 Kr dxx + 27 -0.263754 5 Kr dyy 23 -0.216936 5 Kr dzz + 18 0.158811 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.522043D-01 Symmetry=b2g + MO Center= -1.2D-39, 6.9D-28, 4.1D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765330 5 Kr dxz 20 -0.389001 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.522098D-01 Symmetry=b3g + MO Center= -1.6D-42, 6.0D-30, 1.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765330 5 Kr dyz 22 -0.389000 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.522154D-01 Symmetry=b1g + MO Center= 1.3D-17, 5.4D-30, 2.6D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765330 5 Kr dxy 19 -0.389000 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.522163D-01 Symmetry=ag + MO Center= 2.1D-28, -1.0D-16, 7.9D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984463 5 Kr dyy 24 -0.720708 5 Kr dxx + 29 -0.263830 5 Kr dzz 21 -0.216937 5 Kr dyy + 18 0.158807 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.712486D+00 Symmetry=ag + MO Center= -1.4D-27, -5.1D-17, -3.7D-30, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.064220 5 Kr s 24 -1.978749 5 Kr dxx + 27 -1.978752 5 Kr dyy 29 -1.978747 5 Kr dzz + 3 -0.946242 5 Kr s 4 -0.497929 5 Kr s + 2 -0.158478 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.981611 -6.490806 -6.490806 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.981521 -6.490761 -6.490761 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -12.981701 -6.490851 -6.490851 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.348 0.253 16.376 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.2 + 2 2 0 0.81E-02 0.26E-02 1.2 + 3 3 1 0.76E-04 0.81E-04 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.749688396852 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.601823001 a.u. 16.3764 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00050 XY -0.00006 XZ 0.00000 + Transition Moments YY 0.00056 YZ -0.00906 ZZ 0.00048 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70293 + Occ. 18 b2u --- Virt. 19 b1u 0.71126 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.749688396852 + Excitation energy = 0.601823000961 + Excited state energy = -2754.147865395890 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.348 0.253 16.376 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.88E-02 0.10+100 1.1 + 2 2 0 0.55E-02 0.86E-03 1.1 + 3 3 1 0.64E-05 0.38E-04 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.749688396852 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.601822578 a.u. 16.3764 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.69366 + Occ. 18 b2u --- Virt. 19 b1u 0.72030 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.749688396852 + Excitation energy = 0.601822577546 + Excited state energy = -2754.147865819305 + + + Task times cpu: 15.1s wall: 15.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 996.4 + Time prior to 1st pass: 996.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2754.7587397426 -2.75D+03 1.23D-02 1.28D+00 997.4 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2754.7619819942 -3.24D-03 8.36D-03 7.72D-03 998.5 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2754.7622541652 -2.72D-04 3.32D-03 5.13D-03 999.5 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2754.7629634674 -7.09D-04 1.60D-04 3.04D-06 1000.7 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2754.7629640640 -5.97D-07 4.88D-05 4.95D-07 1001.8 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2754.7629641589 -9.49D-08 6.03D-06 7.14D-09 1002.8 + + + Total DFT energy = -2754.762964158908 + One electron energy = -3828.896072795339 + Coulomb energy = 1171.085136349050 + Exchange-Corr. energy = -96.952027712619 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059671 + + Total iterative time = 6.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.229853D+00 Symmetry=b3u + MO Center= 2.7D-14, 1.7D-26, -2.5D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091910 5 Kr px 6 -0.449645 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.229852D+00 Symmetry=b2u + MO Center= -3.5D-25, -5.5D-13, -3.4D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091910 5 Kr py 7 -0.449645 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.180705D+00 Symmetry=ag + MO Center= 2.1D-30, -2.2D-29, -7.9D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960678 5 Kr dzz 18 -0.703250 5 Kr dxx + 21 -0.257428 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.180705D+00 Symmetry=b2g + MO Center= 4.4D-25, 3.0D-35, 4.2D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.722633 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.180704D+00 Symmetry=b3g + MO Center= -7.2D-39, -3.0D-26, 5.8D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.722633 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.180703D+00 Symmetry=b1g + MO Center= 6.0D-25, -3.0D-26, -7.5D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.722633 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.180703D+00 Symmetry=ag + MO Center= 9.8D-30, 2.7D-28, 3.2D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960669 5 Kr dyy 18 -0.703274 5 Kr dxx + 23 -0.257395 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.231058D-01 Symmetry=ag + MO Center= -3.6D-12, 6.9D-11, -3.6D-12, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.690946 5 Kr s 3 0.475359 5 Kr s + 5 -0.430686 5 Kr s 2 0.175270 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.465676D-01 Symmetry=b1u + MO Center= 5.9D-22, -4.1D-23, 3.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.891008 5 Kr pz 11 0.412289 5 Kr pz + 17 0.259815 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.465599D-01 Symmetry=b3u + MO Center= 3.1D-12, -4.1D-23, 5.8D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891020 5 Kr px 9 0.412293 5 Kr px + 15 0.259801 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.465522D-01 Symmetry=b2u + MO Center= 8.2D-22, -6.0D-11, 8.1D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891033 5 Kr py 10 0.412297 5 Kr py + 16 0.259786 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.508075D-01 Symmetry=b1u + MO Center= 1.9D-22, -1.3D-23, 5.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273529 5 Kr pz 14 -1.099466 5 Kr pz + 11 -0.359159 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.508301D-01 Symmetry=b3u + MO Center= 5.5D-13, -1.3D-23, 1.9D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273532 5 Kr px 12 -1.099456 5 Kr px + 9 -0.359154 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.508526D-01 Symmetry=b2u + MO Center= 2.6D-22, -1.1D-11, 2.6D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273535 5 Kr py 13 -1.099446 5 Kr py + 10 -0.359149 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.729910D-01 Symmetry=ag + MO Center= -4.7D-27, 1.5D-26, -2.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.524538 5 Kr s 4 1.899498 5 Kr s + 24 -0.695506 5 Kr dxx 27 -0.695544 5 Kr dyy + 29 -0.695469 5 Kr dzz 3 -0.307704 5 Kr s + 2 0.192106 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.539670D-01 Symmetry=ag + MO Center= -4.6D-29, -3.0D-27, -2.7D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984512 5 Kr dzz 24 -0.720681 5 Kr dxx + 27 -0.263756 5 Kr dyy 23 -0.216720 5 Kr dzz + 18 0.158652 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.539680D-01 Symmetry=b2g + MO Center= -1.5D-37, -3.9D-40, 7.7D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765340 5 Kr dxz 20 -0.388612 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.539735D-01 Symmetry=b3g + MO Center= -1.1D-41, 9.8D-40, 1.6D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765340 5 Kr dyz 22 -0.388612 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.539791D-01 Symmetry=b1g + MO Center= -1.5D-39, -2.7D-38, -1.1D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765340 5 Kr dxy 19 -0.388612 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.539800D-01 Symmetry=ag + MO Center= -3.7D-29, 3.2D-27, -6.1D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984469 5 Kr dyy 24 -0.720713 5 Kr dxx + 29 -0.263831 5 Kr dzz 21 -0.216721 5 Kr dyy + 18 0.158648 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.714697D+00 Symmetry=ag + MO Center= -6.3D-27, 8.7D-26, -5.1D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.052778 5 Kr s 24 -1.976533 5 Kr dxx + 27 -1.976536 5 Kr dyy 29 -1.976530 5 Kr dzz + 3 -0.944098 5 Kr s 4 -0.505324 5 Kr s + 2 -0.159342 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -12.997689 -6.498845 -6.498845 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -12.997599 -6.498799 -6.498799 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -12.997780 -6.498890 -6.498890 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.347 0.251 16.255 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.2 + 2 2 0 0.80E-02 0.35E-02 1.1 + 3 3 1 0.80E-04 0.77E-04 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.762964158908 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.597389842 a.u. 16.2558 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00060 XY -0.00009 XZ 0.00000 + Transition Moments YY 0.00067 YZ -0.00666 ZZ 0.00057 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.70404 + Occ. 18 b2u --- Virt. 19 b1u 0.71016 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.762964158908 + Excitation energy = 0.597389842368 + Excited state energy = -2754.165574316540 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.347 0.251 16.255 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.98E-02 0.10+100 1.2 + 2 2 0 0.59E-02 0.43E-02 1.2 + 3 3 1 0.19E-04 0.42E-04 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2754.762964158908 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.597389846 a.u. 16.2558 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70446 + Occ. 18 b2u --- Virt. 19 b1u 0.70974 + + Target root = 1 + Target symmetry = none + Ground state energy = -2754.762964158908 + Excitation energy = 0.597389846080 + Excited state energy = -2754.165574312828 + + + Task times cpu: 14.1s wall: 14.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1010.5 + Time prior to 1st pass: 1010.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.2787912289 -2.75D+03 1.23D-02 1.83D+00 1011.6 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.2842218918 -5.43D-03 7.14D-03 5.54D-03 1012.7 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.2871099781 -2.89D-03 2.29D-03 2.82D-03 1013.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.2874377023 -3.28D-04 3.71D-04 1.43D-05 1014.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.2874407270 -3.02D-06 1.21D-04 3.05D-06 1016.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2753.2874413388 -6.12D-07 1.55D-05 4.65D-08 1017.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2753.2874413536 -1.48D-08 6.15D-07 7.61D-11 1018.2 + + + Total DFT energy = -2753.287441353585 + One electron energy = -3828.404649586626 + Coulomb energy = 1170.562186849501 + Exchange-Corr. energy = -95.444978616460 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000060059 + + Total iterative time = 7.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.202060D+00 Symmetry=b3u + MO Center= 1.8D-14, 1.0D-26, -1.5D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090541 5 Kr px 6 -0.449835 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.202059D+00 Symmetry=b2u + MO Center= -1.8D-25, -3.0D-13, -1.8D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090541 5 Kr py 7 -0.449835 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.162439D+00 Symmetry=ag + MO Center= -1.5D-18, 1.9D-28, -2.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960103 5 Kr dzz 18 -0.702838 5 Kr dxx + 21 -0.257265 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.162439D+00 Symmetry=b2g + MO Center= -2.5D-20, 2.3D-35, -2.3D-20, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721606 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.162438D+00 Symmetry=b3g + MO Center= -2.0D-30, 3.1D-17, 5.8D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721606 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.162437D+00 Symmetry=b1g + MO Center= 6.0D-25, 3.1D-17, -2.0D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721606 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.162437D+00 Symmetry=ag + MO Center= -3.1D-19, 2.9D-28, 2.1D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960099 5 Kr dyy 18 -0.702848 5 Kr dxx + 23 -0.257252 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.459441D-01 Symmetry=ag + MO Center= -2.4D-12, 6.6D-11, -2.4D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.685403 5 Kr s 3 0.483422 5 Kr s + 5 -0.437691 5 Kr s 2 0.175293 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.695554D-01 Symmetry=b1u + MO Center= 4.5D-22, -3.1D-23, 2.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.890781 5 Kr pz 11 0.414382 5 Kr pz + 17 0.260079 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.695477D-01 Symmetry=b3u + MO Center= 2.1D-12, -3.1D-23, 4.5D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.890794 5 Kr px 9 0.414386 5 Kr px + 15 0.260064 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.695400D-01 Symmetry=b2u + MO Center= 6.3D-22, -5.8D-11, 6.3D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890806 5 Kr py 10 0.414390 5 Kr py + 16 0.260050 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.415562D-01 Symmetry=b1u + MO Center= 1.4D-22, -9.9D-24, 4.2D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.273478 5 Kr pz 14 -1.099660 5 Kr pz + 11 -0.360866 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.415791D-01 Symmetry=b3u + MO Center= 4.2D-13, -9.9D-24, 1.4D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.273481 5 Kr px 12 -1.099650 5 Kr px + 9 -0.360861 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.416021D-01 Symmetry=b2u + MO Center= 2.0D-22, -9.9D-12, 2.0D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.273484 5 Kr py 13 -1.099640 5 Kr py + 10 -0.360856 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.462494D-01 Symmetry=ag + MO Center= -5.8D-18, 1.3D-25, -5.8D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.499772 5 Kr s 4 1.904390 5 Kr s + 24 -0.683854 5 Kr dxx 27 -0.683891 5 Kr dyy + 29 -0.683818 5 Kr dzz 3 -0.302082 5 Kr s + 2 0.194175 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.304628D-01 Symmetry=ag + MO Center= 8.1D-18, -1.6D-27, 1.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984441 5 Kr dzz 24 -0.720632 5 Kr dxx + 27 -0.263738 5 Kr dyy 23 -0.219243 5 Kr dzz + 18 0.160499 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.304637D-01 Symmetry=b2g + MO Center= -3.7D-21, -1.4D-39, -2.9D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765215 5 Kr dxz 20 -0.393136 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.304692D-01 Symmetry=b3g + MO Center= -1.1D-27, -1.6D-16, -1.8D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765215 5 Kr dyz 22 -0.393136 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.304747D-01 Symmetry=b1g + MO Center= -1.8D-27, -1.6D-16, -1.1D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765215 5 Kr dxy 19 -0.393136 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.304756D-01 Symmetry=ag + MO Center= 1.3D-18, -9.8D-27, -1.1D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984400 5 Kr dyy 24 -0.720660 5 Kr dxx + 29 -0.263812 5 Kr dzz 21 -0.219243 5 Kr dyy + 18 0.160495 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.700499D+00 Symmetry=ag + MO Center= 2.6D-18, 2.9D-26, 2.6D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.071847 5 Kr s 24 -1.979668 5 Kr dxx + 27 -1.979670 5 Kr dyy 29 -1.979665 5 Kr dzz + 3 -0.954978 5 Kr s 4 -0.492498 5 Kr s + 2 -0.158315 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.013323 -6.506661 -6.506661 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.013233 -6.506616 -6.506616 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.013412 -6.506706 -6.506706 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.370 0.242 16.629 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.2 + 2 2 0 0.81E-02 0.15E-02 1.2 + 3 3 1 0.68E-04 0.83E-04 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.287441353585 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.611126484 a.u. 16.6296 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00021 XY -0.00001 XZ 0.00000 + Transition Moments YY 0.00023 YZ -0.01640 ZZ 0.00020 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.69959 + Occ. 18 b2u --- Virt. 19 b1u 0.71455 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.287441353585 + Excitation energy = 0.611126483738 + Excited state energy = -2752.676314869847 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.370 0.242 16.629 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 1.2 + 2 2 0 0.65E-02 0.11E-01 1.2 + 3 3 0 0.13E-03 0.52E-04 1.2 + 4 4 1 0.40E-06 0.50E-08 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.287441353585 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.589845276 a.u. 16.0505 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70599 + Occ. 18 b2u --- Virt. 19 b1u -0.70803 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.287441353585 + Excitation energy = 0.589845275781 + Excited state energy = -2752.697596077804 + + + Task times cpu: 16.9s wall: 17.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1027.5 + Time prior to 1st pass: 1027.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2758.3794970869 -2.76D+03 8.36D-03 3.25D-01 1028.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2758.3817780015 -2.28D-03 1.30D-03 6.82D-04 1028.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2758.3818001680 -2.22D-05 7.12D-04 1.94D-04 1029.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2758.3818236989 -2.35D-05 1.20D-04 5.37D-06 1030.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2758.3818246132 -9.14D-07 3.20D-07 3.16D-11 1031.2 + + + Total DFT energy = -2758.381824613227 + One electron energy = -3827.345863624765 + Coulomb energy = 1169.484937968571 + Exchange-Corr. energy = -100.520898957033 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000058784 + + Total iterative time = 3.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.200100D+00 Symmetry=b3u + MO Center= 6.4D-15, 3.3D-27, -4.7D-26, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091859 5 Kr px 6 -0.449546 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.200099D+00 Symmetry=b2u + MO Center= 1.0D-24, 2.1D-12, 1.0D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091859 5 Kr py 7 -0.449546 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.128978D+00 Symmetry=ag + MO Center= -2.6D-30, 1.5D-28, 5.3D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960264 5 Kr dzz 18 -0.702957 5 Kr dxx + 21 -0.257307 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.128978D+00 Symmetry=b2g + MO Center= 3.1D-25, 4.5D-35, 2.8D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721896 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.128977D+00 Symmetry=b3g + MO Center= -1.1D-38, -2.1D-26, 4.4D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721896 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.128976D+00 Symmetry=b1g + MO Center= 4.6D-25, -2.0D-26, -1.1D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721896 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.128976D+00 Symmetry=ag + MO Center= 2.5D-31, -3.4D-29, 1.4D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960261 5 Kr dyy 18 -0.702965 5 Kr dxx + 23 -0.257297 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.160754D-01 Symmetry=ag + MO Center= -1.4D-10, 3.7D-09, -1.4D-10, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672195 5 Kr s 3 0.472440 5 Kr s + 5 -0.455292 5 Kr s 2 0.172361 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.429810D-01 Symmetry=b1u + MO Center= 4.7D-20, -3.3D-21, 1.4D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.873504 5 Kr pz 11 0.406655 5 Kr pz + 17 0.279928 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.429731D-01 Symmetry=b3u + MO Center= 1.4D-10, -3.3D-21, 4.7D-20, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.873517 5 Kr px 9 0.406660 5 Kr px + 15 0.279914 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.429652D-01 Symmetry=b2u + MO Center= 8.5D-20, -3.6D-09, 8.5D-20, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.873530 5 Kr py 10 0.406664 5 Kr py + 16 0.279899 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.604069D-01 Symmetry=ag + MO Center= -7.3D-27, -2.4D-24, -3.6D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.512780 5 Kr s 4 1.908341 5 Kr s + 24 -0.691632 5 Kr dxx 27 -0.691667 5 Kr dyy + 29 -0.691598 5 Kr dzz 3 -0.308337 5 Kr s + 2 0.194431 5 Kr s + + Vector 20 Occ=0.000000D+00 E= 2.618314D-01 Symmetry=b1u + MO Center= 1.5D-21, -1.0D-22, 1.2D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269259 5 Kr pz 14 -1.113424 5 Kr pz + 11 -0.365683 5 Kr pz + + Vector 21 Occ=0.000000D+00 E= 2.618543D-01 Symmetry=b3u + MO Center= 1.2D-12, -1.1D-22, 1.5D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.269263 5 Kr px 12 -1.113414 5 Kr px + 9 -0.365678 5 Kr px + + Vector 22 Occ=0.000000D+00 E= 2.618771D-01 Symmetry=b2u + MO Center= 1.1D-20, -1.1D-10, 1.1D-20, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.269266 5 Kr py 13 -1.113404 5 Kr py + 10 -0.365673 5 Kr py + + Vector 23 Occ=0.000000D+00 E= 4.536607D-01 Symmetry=ag + MO Center= -3.7D-26, 2.3D-25, 3.7D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984460 5 Kr dzz 24 -0.720647 5 Kr dxx + 27 -0.263745 5 Kr dyy 23 -0.218534 5 Kr dzz + 18 0.159980 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.536616D-01 Symmetry=b2g + MO Center= 9.3D-36, 1.8D-37, 1.4D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765251 5 Kr dxz 20 -0.391865 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.536670D-01 Symmetry=b3g + MO Center= -5.3D-40, 7.3D-37, 9.2D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765251 5 Kr dyz 22 -0.391865 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.536725D-01 Symmetry=b1g + MO Center= -9.0D-37, -1.6D-36, -6.2D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765251 5 Kr dxy 19 -0.391865 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.536734D-01 Symmetry=ag + MO Center= 1.5D-26, 4.6D-25, -2.7D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984421 5 Kr dyy 24 -0.720674 5 Kr dxx + 29 -0.263815 5 Kr dzz 21 -0.218535 5 Kr dyy + 18 0.159976 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.729680D+00 Symmetry=ag + MO Center= -6.9D-27, -2.7D-24, -4.0D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.060460 5 Kr s 24 -1.978357 5 Kr dxx + 27 -1.978360 5 Kr dyy 29 -1.978355 5 Kr dzz + 3 -0.938036 5 Kr s 4 -0.505380 5 Kr s + 2 -0.159078 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.277278 -6.638639 -6.638639 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.277182 -6.638591 -6.638591 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.277374 -6.638687 -6.638687 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b2u -0.343 0.260 16.419 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 1.1 + 2 2 0 0.12E-01 0.60E-03 1.1 + 3 3 0 0.17E-03 0.16E-03 1.1 + 4 4 1 0.16E-05 0.71E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2758.381824613227 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.616828742 a.u. 16.7848 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.91858 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.34698 + + Occ. 18 b2u --- Virt. 19 ag -0.99922 + + Target root = 1 + Target symmetry = none + Ground state energy = -2758.381824613227 + Excitation energy = 0.616828741543 + Excited state energy = -2757.764995871684 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b2u -0.343 0.260 16.419 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 1.1 + 2 2 0 0.24E-03 0.34E-03 1.1 + 3 3 1 0.49E-04 0.63E-07 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2758.381824613227 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.587903838 a.u. 15.9977 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 18 b2u --- Virt. 19 ag -0.99967 + + Target root = 1 + Target symmetry = none + Ground state energy = -2758.381824613227 + Excitation energy = 0.587903838459 + Excited state energy = -2757.793920774769 + + + Task times cpu: 12.1s wall: 12.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1039.6 + Time prior to 1st pass: 1039.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2763.3420863496 -2.76D+03 1.28D-02 8.51D-01 1040.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2763.3445261280 -2.44D-03 5.30D-03 4.13D-03 1041.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2763.3447539271 -2.28D-04 2.32D-03 2.43D-03 1041.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2763.3451051914 -3.51D-04 1.53D-05 5.25D-08 1042.6 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2763.3451052018 -1.03D-08 1.74D-06 1.04D-09 1043.3 + + + Total DFT energy = -2763.345105201789 + One electron energy = -3828.886739027091 + Coulomb energy = 1171.107031339648 + Exchange-Corr. energy = -105.565397514347 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000058765 + + Total iterative time = 3.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.279653D+00 Symmetry=b3u + MO Center= 2.2D-14, 1.0D-26, -1.5D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093595 5 Kr px 6 -0.449057 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.279652D+00 Symmetry=b2u + MO Center= 6.5D-25, 1.4D-12, 6.3D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093595 5 Kr py 7 -0.449057 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.199297D+00 Symmetry=ag + MO Center= 1.9D-30, -3.5D-29, -5.7D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961076 5 Kr dzz 18 -0.703551 5 Kr dxx + 21 -0.257524 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.199296D+00 Symmetry=b2g + MO Center= 2.0D-25, 4.2D-35, 1.8D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723351 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.199296D+00 Symmetry=b3g + MO Center= -9.5D-39, -1.4D-26, 2.6D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723352 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.199295D+00 Symmetry=b1g + MO Center= 2.6D-25, -1.2D-26, -9.8D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723352 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.199295D+00 Symmetry=ag + MO Center= -3.4D-30, -1.4D-31, -1.4D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961073 5 Kr dyy 18 -0.703559 5 Kr dxx + 23 -0.257514 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.201611D-01 Symmetry=ag + MO Center= 4.5D-29, -9.8D-28, 4.6D-29, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.684009 5 Kr s 3 0.467521 5 Kr s + 5 -0.455962 5 Kr s 2 0.173025 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.438285D-01 Symmetry=b1u + MO Center= 1.0D-22, -7.2D-24, -1.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.884543 5 Kr pz 11 0.407516 5 Kr pz + 17 0.267272 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.438207D-01 Symmetry=b3u + MO Center= -1.4D-13, -7.2D-24, 1.0D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.884556 5 Kr px 9 0.407520 5 Kr px + 15 0.267258 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.438130D-01 Symmetry=b2u + MO Center= 1.5D-22, 3.0D-12, 1.5D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.884568 5 Kr py 10 0.407524 5 Kr py + 16 0.267243 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.645641D-01 Symmetry=b1u + MO Center= 3.3D-23, -2.3D-24, 2.1D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271979 5 Kr pz 14 -1.104648 5 Kr pz + 11 -0.359547 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.645871D-01 Symmetry=b3u + MO Center= 2.1D-13, -2.3D-24, 3.3D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271982 5 Kr px 12 -1.104638 5 Kr px + 9 -0.359543 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.646101D-01 Symmetry=b2u + MO Center= 4.8D-23, -4.4D-12, 4.8D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271985 5 Kr py 13 -1.104628 5 Kr py + 10 -0.359538 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.655202D-01 Symmetry=ag + MO Center= 2.3D-27, 1.8D-26, -7.1D-28, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.498759 5 Kr s 4 1.907667 5 Kr s + 24 -0.683735 5 Kr dxx 27 -0.683771 5 Kr dyy + 29 -0.683700 5 Kr dzz 3 -0.309892 5 Kr s + 2 0.193893 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.553801D-01 Symmetry=ag + MO Center= -1.7D-28, 1.1D-27, 2.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984555 5 Kr dzz 24 -0.720716 5 Kr dxx + 27 -0.263770 5 Kr dyy 23 -0.214936 5 Kr dzz + 18 0.157346 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.553810D-01 Symmetry=b2g + MO Center= -4.2D-49, 6.3D-40, 4.8D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765421 5 Kr dxz 20 -0.385414 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.553864D-01 Symmetry=b3g + MO Center= 4.4D-41, 2.4D-39, -3.9D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765421 5 Kr dyz 22 -0.385414 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.553919D-01 Symmetry=b1g + MO Center= 7.8D-38, 6.7D-39, -1.7D-40, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765421 5 Kr dxy 19 -0.385414 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.553928D-01 Symmetry=ag + MO Center= 1.3D-29, 6.0D-28, -1.2D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984516 5 Kr dyy 24 -0.720744 5 Kr dxx + 29 -0.263841 5 Kr dzz 21 -0.214937 5 Kr dyy + 18 0.157343 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.722283D+00 Symmetry=ag + MO Center= -9.3D-28, -1.2D-26, -4.6D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.073388 5 Kr s 24 -1.981792 5 Kr dxx + 27 -1.981795 5 Kr dyy 29 -1.981790 5 Kr dzz + 3 -0.928306 5 Kr s 4 -0.496989 5 Kr s + 2 -0.157143 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.096528 -6.548264 -6.548264 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.096436 -6.548218 -6.548218 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.096620 -6.548310 -6.548310 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.344 0.265 16.555 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.95E-02 0.10+100 1.0 + 2 2 0 0.59E-02 0.33E-03 1.0 + 3 3 1 0.11E-04 0.45E-04 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2763.345105201789 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.608406317 a.u. 16.5556 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00002 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00003 YZ -0.07888 ZZ 0.00002 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.67072 + Occ. 18 b2u --- Virt. 19 b1u 0.74171 + + Target root = 1 + Target symmetry = none + Ground state energy = -2763.345105201789 + Excitation energy = 0.608406316771 + Excited state energy = -2762.736698885017 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.344 0.265 16.555 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 1.0 + 2 2 0 0.72E-02 0.11E-01 1.0 + 3 3 0 0.11E-03 0.63E-04 1.0 + 4 4 1 0.38E-06 0.31E-08 1.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2763.345105201789 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.586801481 a.u. 15.9677 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70598 + Occ. 18 b2u --- Virt. 19 b1u -0.70799 + + Target root = 1 + Target symmetry = none + Ground state energy = -2763.345105201789 + Excitation energy = 0.586801481386 + Excited state energy = -2762.758303720403 + + + Task times cpu: 11.6s wall: 11.6s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1051.1 + Time prior to 1st pass: 1051.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.4825434868 -2.75D+03 7.78D-03 4.08D-01 1051.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.4852472886 -2.70D-03 2.35D-03 6.50D-04 1052.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.4853028422 -5.56D-05 9.82D-04 3.56D-04 1053.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.4853607156 -5.79D-05 3.62D-05 2.12D-06 1054.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.4853608352 -1.20D-07 2.62D-07 3.35D-11 1055.0 + + + Total DFT energy = -2753.485360835200 + One electron energy = -3827.874462258864 + Coulomb energy = 1170.021427632439 + Exchange-Corr. energy = -95.632326208775 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059505 + + Total iterative time = 3.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.183324D+00 Symmetry=b3u + MO Center= 2.5D-16, 1.4D-30, -1.7D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091409 5 Kr px 6 -0.449961 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.183323D+00 Symmetry=b2u + MO Center= -3.0D-29, -5.3D-15, -2.0D-29, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091409 5 Kr py 7 -0.449961 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.124866D+00 Symmetry=ag + MO Center= -1.3D-18, 1.2D-18, -1.7D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960210 5 Kr dzz 18 -0.702915 5 Kr dxx + 21 -0.257295 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.124866D+00 Symmetry=b2g + MO Center= -2.2D-19, 5.0D-31, -1.3D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721798 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.124865D+00 Symmetry=b3g + MO Center= -5.6D-32, 2.7D-17, -2.0D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721798 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.124865D+00 Symmetry=b1g + MO Center= -2.0D-18, 2.7D-17, -1.9D-32, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721798 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.124864D+00 Symmetry=ag + MO Center= -2.3D-19, 1.7D-17, 1.8D-19, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960206 5 Kr dyy 18 -0.702927 5 Kr dxx + 23 -0.257279 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.167978D-01 Symmetry=ag + MO Center= -2.4D-12, 6.0D-11, -2.4D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.678754 5 Kr s 3 0.467552 5 Kr s + 5 -0.427274 5 Kr s 2 0.173618 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.431946D-01 Symmetry=b1u + MO Center= 1.0D-23, -7.0D-25, 2.3D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.883197 5 Kr pz 11 0.410534 5 Kr pz + 17 0.268831 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.431868D-01 Symmetry=b3u + MO Center= 2.3D-12, -7.0D-25, 1.0D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.883209 5 Kr px 9 0.410538 5 Kr px + 15 0.268817 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.431790D-01 Symmetry=b2u + MO Center= 1.7D-23, -5.8D-11, 1.7D-23, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.883222 5 Kr py 10 0.410542 5 Kr py + 16 0.268802 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.644104D-01 Symmetry=b1u + MO Center= 5.5D-25, -3.8D-26, 2.9D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271657 5 Kr pz 14 -1.105755 5 Kr pz + 11 -0.362643 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.644331D-01 Symmetry=b3u + MO Center= 3.0D-14, -3.8D-26, 5.5D-25, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271660 5 Kr px 12 -1.105745 5 Kr px + 9 -0.362639 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.644559D-01 Symmetry=b2u + MO Center= 2.1D-24, -1.5D-12, 2.1D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271663 5 Kr py 13 -1.105735 5 Kr py + 10 -0.362634 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.718271D-01 Symmetry=ag + MO Center= -5.2D-18, 1.1D-16, -5.2D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.535506 5 Kr s 4 1.902436 5 Kr s + 24 -0.701878 5 Kr dxx 27 -0.701915 5 Kr dyy + 29 -0.701841 5 Kr dzz 3 -0.312580 5 Kr s + 2 0.192924 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.524062D-01 Symmetry=ag + MO Center= 7.2D-18, -6.3D-18, 9.4D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984455 5 Kr dzz 24 -0.720640 5 Kr dxx + 27 -0.263741 5 Kr dyy 23 -0.218775 5 Kr dzz + 18 0.160157 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.524072D-01 Symmetry=b2g + MO Center= -4.3D-21, -2.7D-27, 6.9D-21, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765239 5 Kr dxz 20 -0.392298 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.524127D-01 Symmetry=b3g + MO Center= 1.9D-28, -1.4D-16, 1.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765239 5 Kr dyz 22 -0.392298 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.524182D-01 Symmetry=b1g + MO Center= 1.1D-17, -1.4D-16, 1.9D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765239 5 Kr dxy 19 -0.392297 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.524192D-01 Symmetry=ag + MO Center= 1.1D-18, -8.8D-17, -9.7D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984413 5 Kr dyy 24 -0.720671 5 Kr dxx + 29 -0.263816 5 Kr dzz 21 -0.218776 5 Kr dyy + 18 0.160153 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.737770D+00 Symmetry=ag + MO Center= 2.3D-18, -4.6D-17, 2.3D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.042671 5 Kr s 24 -1.973824 5 Kr dxx + 27 -1.973826 5 Kr dyy 29 -1.973821 5 Kr dzz + 3 -0.947603 5 Kr s 4 -0.515224 5 Kr s + 2 -0.160420 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.131376 -6.565688 -6.565688 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.131284 -6.565642 -6.565642 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.131469 -6.565734 -6.565734 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.343 0.264 16.533 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 1.1 + 2 2 0 0.78E-02 0.14E-02 1.1 + 3 3 1 0.65E-04 0.69E-04 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.485360835200 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.607619564 a.u. 16.5342 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00029 XY -0.00002 XZ 0.00000 + Transition Moments YY 0.00032 YZ -0.01785 ZZ 0.00027 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.69903 + Occ. 18 b2u --- Virt. 19 b1u 0.71509 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.485360835200 + Excitation energy = 0.607619564089 + Excited state energy = -2752.877741271111 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.343 0.264 16.533 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 1.1 + 2 2 0 0.61E-02 0.89E-02 1.2 + 3 3 0 0.12E-03 0.48E-04 1.2 + 4 4 1 0.45E-06 0.46E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.485360835200 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.589838850 a.u. 16.0503 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70579 + Occ. 18 b2u --- Virt. 19 b1u -0.70823 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.485360835200 + Excitation energy = 0.589838850347 + Excited state energy = -2752.895521984853 + + + Task times cpu: 12.4s wall: 12.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1063.5 + Time prior to 1st pass: 1063.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.1904249656 -2.75D+03 5.16D-03 1.70D-01 1064.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.1922399224 -1.81D-03 1.03D-03 1.92D-04 1065.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.1922642693 -2.43D-05 3.56D-04 4.71D-05 1066.1 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.1922710871 -6.82D-06 3.73D-05 9.43D-07 1067.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.1922711817 -9.46D-08 1.23D-06 9.11D-10 1067.9 + + + Total DFT energy = -2753.192271181703 + One electron energy = -3827.822168392310 + Coulomb energy = 1169.971334743427 + Exchange-Corr. energy = -95.341437532820 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059389 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.482321D+00 Symmetry=b3u + MO Center= 7.9D-14, 2.9D-26, -4.1D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091656 5 Kr px 6 -0.450312 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.482320D+00 Symmetry=b2u + MO Center= -5.8D-25, -1.6D-12, -5.7D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091656 5 Kr py 7 -0.450312 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.302592D+00 Symmetry=ag + MO Center= 3.5D-30, -4.7D-29, -7.2D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960286 5 Kr dzz 18 -0.702973 5 Kr dxx + 21 -0.257314 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.302592D+00 Symmetry=b2g + MO Center= 1.6D-25, 6.8D-36, 1.5D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721935 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.302591D+00 Symmetry=b3g + MO Center= -1.6D-39, -1.1D-26, 2.1D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721936 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.302590D+00 Symmetry=b1g + MO Center= 2.1D-25, -1.1D-26, -1.6D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721936 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.302590D+00 Symmetry=ag + MO Center= -5.4D-31, 5.6D-29, -6.9D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960283 5 Kr dyy 18 -0.702982 5 Kr dxx + 23 -0.257301 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.102972D-01 Symmetry=ag + MO Center= 6.9D-28, -1.4D-26, 6.9D-28, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.668898 5 Kr s 3 0.472798 5 Kr s + 5 -0.438126 5 Kr s 2 0.171219 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.960044D-01 Symmetry=b1u + MO Center= 1.8D-22, -1.3D-23, -1.9D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.882709 5 Kr pz 11 0.409977 5 Kr pz + 17 0.269391 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.959969D-01 Symmetry=b3u + MO Center= -1.9D-13, -1.3D-23, 1.8D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.882722 5 Kr px 9 0.409981 5 Kr px + 15 0.269377 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.959894D-01 Symmetry=b2u + MO Center= 2.6D-22, 3.8D-12, 2.5D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882734 5 Kr py 10 0.409985 5 Kr py + 16 0.269362 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.036942D-01 Symmetry=b1u + MO Center= 5.6D-23, -3.9D-24, 2.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271538 5 Kr pz 14 -1.106142 5 Kr pz + 11 -0.362517 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.037168D-01 Symmetry=b3u + MO Center= 2.5D-13, -3.9D-24, 5.6D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271541 5 Kr px 12 -1.106132 5 Kr px + 9 -0.362513 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.037393D-01 Symmetry=b2u + MO Center= 8.0D-23, -5.2D-12, 8.0D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271544 5 Kr py 13 -1.106122 5 Kr py + 10 -0.362508 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.088534D-01 Symmetry=ag + MO Center= -1.2D-25, -2.2D-24, 5.0D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.556518 5 Kr s 4 1.901804 5 Kr s + 24 -0.713162 5 Kr dxx 27 -0.713195 5 Kr dyy + 29 -0.713128 5 Kr dzz 3 -0.314230 5 Kr s + 2 0.192067 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.094743D-01 Symmetry=ag + MO Center= 1.2D-28, -6.0D-31, -8.9D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984463 5 Kr dzz 24 -0.720649 5 Kr dxx + 27 -0.263746 5 Kr dyy 23 -0.218437 5 Kr dzz + 18 0.159909 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.094752D-01 Symmetry=b2g + MO Center= -6.0D-38, 2.7D-38, -3.1D-36, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765256 5 Kr dxz 20 -0.391692 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.094807D-01 Symmetry=b3g + MO Center= 3.0D-39, 1.1D-38, -5.0D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765256 5 Kr dyz 22 -0.391692 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.094862D-01 Symmetry=b1g + MO Center= -2.7D-37, 2.1D-37, 1.9D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765256 5 Kr dxy 19 -0.391692 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.094871D-01 Symmetry=ag + MO Center= 5.7D-29, 5.4D-27, 3.8D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984424 5 Kr dyy 24 -0.720677 5 Kr dxx + 29 -0.263816 5 Kr dzz 21 -0.218438 5 Kr dyy + 18 0.159906 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.818197D+00 Symmetry=ag + MO Center= -3.3D-27, 3.5D-26, -2.2D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.023606 5 Kr s 24 -1.970115 5 Kr dxx + 27 -1.970117 5 Kr dyy 29 -1.970112 5 Kr dzz + 3 -0.943429 5 Kr s 4 -0.526835 5 Kr s + 2 -0.161218 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.150038 -6.575019 -6.575019 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.149948 -6.574974 -6.574974 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.150129 -6.575064 -6.575064 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.396 0.304 19.039 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.98E-02 0.10+100 2.1 + 2 2 0 0.77E-03 0.83E-04 2.1 + 3 3 0 0.18E-01 0.73E-04 2.1 + 4 4 0 0.11E-02 0.25E-03 2.2 + 5 5 1 0.11E-04 0.16E-06 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.192271181703 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.623096021 a.u. 16.9553 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ -0.06604 ZZ 0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.67680 + Occ. 18 b2u --- Virt. 19 b1u 0.73616 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.192271181703 + Excitation energy = 0.623096021231 + Excited state energy = -2752.569175160472 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.396 0.304 19.039 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 2.1 + 2 2 0 0.34E-01 0.84E-02 2.1 + 3 3 0 0.32E-02 0.17E-02 2.1 + 4 4 1 0.68E-04 0.29E-05 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.192271181703 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.603128126 a.u. 16.4120 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70587 + Occ. 18 b2u --- Virt. 19 b1u 0.70805 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.192271181703 + Excitation energy = 0.603128126355 + Excited state energy = -2752.589143055347 + + + Task times cpu: 23.9s wall: 24.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1087.4 + Time prior to 1st pass: 1087.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795536 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2757.9810417100 -2.76D+03 8.91D-03 1.34D-01 1088.2 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2757.9821500106 -1.11D-03 4.19D-03 2.37D-03 1088.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2757.9823287638 -1.79D-04 1.71D-03 1.34D-03 1089.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2757.9825256999 -1.97D-04 2.69D-05 2.22D-07 1090.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2757.9825257421 -4.22D-08 3.94D-07 4.23D-11 1091.3 + + + Total DFT energy = -2757.982525742094 + One electron energy = -3828.630418964423 + Coulomb energy = 1170.830212129000 + Exchange-Corr. energy = -100.182318906672 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059047 + + Total iterative time = 3.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.257541D+00 Symmetry=b3u + MO Center= 1.8D-14, 1.4D-26, -2.0D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.093369 5 Kr px 6 -0.449972 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.257540D+00 Symmetry=b2u + MO Center= 9.5D-25, 1.2D-12, 9.4D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.093369 5 Kr py 7 -0.449972 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.178261D+00 Symmetry=ag + MO Center= 6.4D-30, -2.2D-29, -8.8D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960938 5 Kr dzz 18 -0.703448 5 Kr dxx + 21 -0.257490 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.178261D+00 Symmetry=b2g + MO Center= 7.6D-25, 1.4D-34, 7.4D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723102 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.178260D+00 Symmetry=b3g + MO Center= -3.4D-38, -5.3D-26, 1.1D-24, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723102 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.178260D+00 Symmetry=b1g + MO Center= 1.1D-24, -5.2D-26, -3.4D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723102 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.178260D+00 Symmetry=ag + MO Center= 1.2D-30, -3.4D-30, 8.7D-31, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960933 5 Kr dyy 18 -0.703459 5 Kr dxx + 23 -0.257474 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.228324D-01 Symmetry=ag + MO Center= -2.3D-10, 5.7D-09, -2.3D-10, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.680657 5 Kr s 3 0.454499 5 Kr s + 5 -0.420061 5 Kr s 2 0.172314 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.489521D-01 Symmetry=b1u + MO Center= 9.5D-20, -6.6D-21, 2.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.885894 5 Kr pz 11 0.408296 5 Kr pz + 17 0.265717 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.489444D-01 Symmetry=b3u + MO Center= 2.3D-10, -6.6D-21, 9.5D-20, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.885907 5 Kr px 9 0.408300 5 Kr px + 15 0.265702 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.489366D-01 Symmetry=b2u + MO Center= 1.6D-19, -5.5D-09, 1.6D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.885919 5 Kr py 10 0.408304 5 Kr py + 16 0.265688 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.625632D-01 Symmetry=b1u + MO Center= 5.5D-21, -3.9D-22, 3.1D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272305 5 Kr pz 14 -1.103568 5 Kr pz + 11 -0.359290 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.625860D-01 Symmetry=b3u + MO Center= 3.1D-12, -3.9D-22, 5.5D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272308 5 Kr px 12 -1.103558 5 Kr px + 9 -0.359285 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.626088D-01 Symmetry=b2u + MO Center= 2.2D-20, -1.6D-10, 2.2D-20, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272311 5 Kr py 13 -1.103547 5 Kr py + 10 -0.359280 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.708330D-01 Symmetry=ag + MO Center= 1.6D-26, -8.4D-24, -6.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.542987 5 Kr s 4 1.901851 5 Kr s + 24 -0.705324 5 Kr dxx 27 -0.705363 5 Kr dyy + 29 -0.705285 5 Kr dzz 3 -0.319313 5 Kr s + 2 0.191997 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.443172D-01 Symmetry=ag + MO Center= -2.2D-26, 7.5D-26, -2.1D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984543 5 Kr dzz 24 -0.720703 5 Kr dxx + 27 -0.263762 5 Kr dyy 23 -0.215557 5 Kr dzz + 18 0.157801 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.443181D-01 Symmetry=b2g + MO Center= -2.9D-37, -3.0D-39, -3.8D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765394 5 Kr dxz 20 -0.386527 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.443237D-01 Symmetry=b3g + MO Center= -2.1D-38, -9.0D-37, -3.4D-35, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765394 5 Kr dyz 22 -0.386527 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.443292D-01 Symmetry=b1g + MO Center= -3.5D-35, 4.2D-36, -2.1D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765394 5 Kr dxy 19 -0.386527 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.443302D-01 Symmetry=ag + MO Center= -1.3D-26, -4.7D-25, -1.1D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984498 5 Kr dyy 24 -0.720735 5 Kr dxx + 29 -0.263841 5 Kr dzz 21 -0.215558 5 Kr dyy + 18 0.157797 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.737200D+00 Symmetry=ag + MO Center= -3.6D-26, -4.4D-24, 1.3D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.037679 5 Kr s 24 -1.973228 5 Kr dxx + 27 -1.973230 5 Kr dyy 29 -1.973225 5 Kr dzz + 3 -0.937451 5 Kr s 4 -0.521695 5 Kr s + 2 -0.159939 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.085408 -6.542704 -6.542704 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.085316 -6.542658 -6.542658 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.085499 -6.542750 -6.542750 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26209970 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.349 0.263 16.640 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.98E-02 0.10+100 1.1 + 2 2 0 0.59E-02 0.30E-03 1.1 + 3 3 1 0.47E-04 0.40E-04 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2757.982525742094 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.611528697 a.u. 16.6405 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00054 XY -0.00001 XZ 0.00000 + Transition Moments YY 0.00068 YZ -0.08732 ZZ 0.00049 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.66659 + Occ. 18 b2u --- Virt. 19 b1u 0.74542 + + Target root = 1 + Target symmetry = none + Ground state energy = -2757.982525742094 + Excitation energy = 0.611528696779 + Excited state energy = -2757.370997045316 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.349 0.263 16.640 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 1.1 + 2 2 0 0.72E-02 0.10E-01 1.1 + 3 3 0 0.17E-03 0.70E-04 1.1 + 4 4 1 0.72E-06 0.82E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2757.982525742094 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.591431864 a.u. 16.0937 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70589 + Occ. 18 b2u --- Virt. 19 b1u -0.70805 + + Target root = 1 + Target symmetry = none + Ground state energy = -2757.982525742094 + Excitation energy = 0.591431864370 + Excited state energy = -2757.391093877725 + + + Task times cpu: 12.1s wall: 12.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1099.1 + Time prior to 1st pass: 1099.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799348 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.0088646730 -2.75D+03 7.12D-03 3.86D-01 1099.7 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.0118454096 -2.98D-03 1.91D-03 5.07D-04 1100.3 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.0118965952 -5.12D-05 7.63D-04 2.09D-04 1100.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.0119297921 -3.32D-05 4.77D-05 2.28D-06 1101.5 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.0119299695 -1.77D-07 4.10D-07 1.38D-10 1102.1 + + + Total DFT energy = -2753.011929969454 + One electron energy = -3827.815450967948 + Coulomb energy = 1169.958535893496 + Exchange-Corr. energy = -95.155014895001 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059605 + + Total iterative time = 2.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.415219D+00 Symmetry=b3u + MO Center= -5.1D-14, -3.8D-26, 5.5D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091077 5 Kr px 6 -0.450129 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.415218D+00 Symmetry=b2u + MO Center= 2.8D-24, 3.7D-12, 2.8D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091077 5 Kr py 7 -0.450129 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.247300D+00 Symmetry=ag + MO Center= 1.8D-29, -1.5D-28, -2.2D-29, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960127 5 Kr dzz 18 -0.702856 5 Kr dxx + 21 -0.257271 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.247300D+00 Symmetry=b2g + MO Center= 8.5D-25, 9.2D-35, 8.2D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721650 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.247299D+00 Symmetry=b3g + MO Center= -2.3D-38, -5.9D-26, 1.2D-24, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721650 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.247299D+00 Symmetry=b1g + MO Center= 1.2D-24, -5.8D-26, -2.3D-38, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721650 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.247299D+00 Symmetry=ag + MO Center= 6.9D-30, 3.2D-28, 2.7D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960124 5 Kr dyy 18 -0.702865 5 Kr dxx + 23 -0.257258 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-8.635560D-01 Symmetry=ag + MO Center= -7.9D-28, 1.6D-26, -7.9D-28, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.676269 5 Kr s 3 0.476694 5 Kr s + 5 -0.429264 5 Kr s 2 0.172642 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-3.593033D-01 Symmetry=b1u + MO Center= 3.5D-22, -2.4D-23, -2.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.883284 5 Kr pz 11 0.411078 5 Kr pz + 17 0.268732 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-3.592957D-01 Symmetry=b3u + MO Center= -2.7D-13, -2.4D-23, 3.5D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.883296 5 Kr px 9 0.411082 5 Kr px + 15 0.268717 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-3.592880D-01 Symmetry=b2u + MO Center= 4.9D-22, 5.4D-12, 4.9D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.883309 5 Kr py 10 0.411086 5 Kr py + 16 0.268703 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 2.768557D-01 Symmetry=b1u + MO Center= 1.1D-22, -7.4D-24, 3.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271679 5 Kr pz 14 -1.105689 5 Kr pz + 11 -0.363013 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 2.768784D-01 Symmetry=b3u + MO Center= 3.5D-13, -7.5D-24, 1.1D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271682 5 Kr px 12 -1.105679 5 Kr px + 9 -0.363008 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 2.769011D-01 Symmetry=b2u + MO Center= 1.5D-22, -7.0D-12, 1.5D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271685 5 Kr py 13 -1.105669 5 Kr py + 10 -0.363003 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 2.812048D-01 Symmetry=ag + MO Center= 1.1D-26, -1.5D-25, 9.3D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.533291 5 Kr s 4 1.902527 5 Kr s + 24 -0.700942 5 Kr dxx 27 -0.700977 5 Kr dyy + 29 -0.700907 5 Kr dzz 3 -0.309901 5 Kr s + 2 0.192841 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 4.747100D-01 Symmetry=ag + MO Center= -5.8D-29, -2.1D-28, 9.8D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984444 5 Kr dzz 24 -0.720634 5 Kr dxx + 27 -0.263740 5 Kr dyy 23 -0.219137 5 Kr dzz + 18 0.160421 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 4.747109D-01 Symmetry=b2g + MO Center= 1.5D-37, -2.8D-39, -1.5D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765220 5 Kr dxz 20 -0.392946 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 4.747164D-01 Symmetry=b3g + MO Center= -9.7D-41, 8.6D-40, -3.0D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765220 5 Kr dyz 22 -0.392946 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 4.747218D-01 Symmetry=b1g + MO Center= 1.5D-37, 5.8D-39, -3.9D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765220 5 Kr dxy 19 -0.392946 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 4.747228D-01 Symmetry=ag + MO Center= -4.4D-29, -2.0D-27, -6.7D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984404 5 Kr dyy 24 -0.720662 5 Kr dxx + 29 -0.263811 5 Kr dzz 21 -0.219137 5 Kr dyy + 18 0.160418 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.775641D+00 Symmetry=ag + MO Center= 2.7D-27, -2.3D-26, 2.7D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.044679 5 Kr s 24 -1.974348 5 Kr dxx + 27 -1.974350 5 Kr dyy 29 -1.974346 5 Kr dzz + 3 -0.947243 5 Kr s 4 -0.513991 5 Kr s + 2 -0.160430 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.131732 -6.565866 -6.565866 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.131641 -6.565820 -6.565820 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.131822 -6.565911 -6.565911 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26213782 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.359 0.277 17.310 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.98E-02 0.10+100 1.4 + 2 2 0 0.62E-03 0.10E-03 1.4 + 3 3 0 0.44E-02 0.21E-03 1.4 + 4 4 1 0.41E-04 0.46E-05 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.011929969454 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.620405018 a.u. 16.8821 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00032 XY 0.00001 XZ 0.00000 + Transition Moments YY -0.00032 YZ -0.09207 ZZ -0.00032 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.66453 + Occ. 18 b2u --- Virt. 19 b1u 0.74726 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.011929969454 + Excitation energy = 0.620405018407 + Excited state energy = -2752.391524951046 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.359 0.277 17.310 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 1.3 + 2 2 0 0.38E-02 0.10E-01 1.3 + 3 3 0 0.23E-03 0.98E-05 1.3 + 4 4 1 0.22E-05 0.11E-07 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.011929969454 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.600347593 a.u. 16.3363 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70590 + Occ. 18 b2u --- Virt. 19 b1u -0.70807 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.011929969454 + Excitation energy = 0.600347593136 + Excited state energy = -2752.411582376318 + + + Task times cpu: 14.1s wall: 14.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1113.2 + Time prior to 1st pass: 1113.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799348 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.2834235819 -2.75D+03 6.58D-03 3.33D-01 1113.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.2859604470 -2.54D-03 9.79D-04 2.27D-04 1114.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.2859864962 -2.60D-05 3.11D-04 3.54D-05 1114.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.2859913198 -4.82D-06 4.33D-05 1.21D-06 1115.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.2859914462 -1.26D-07 1.45D-06 1.07D-09 1116.0 + + + Total DFT energy = -2753.285991446236 + One electron energy = -3827.831848784024 + Coulomb energy = 1169.976935176722 + Exchange-Corr. energy = -95.431077838933 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059834 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.437619D+00 Symmetry=b3u + MO Center= -3.7D-14, -1.9D-26, 2.7D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.090850 5 Kr px 6 -0.450140 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.437618D+00 Symmetry=b2u + MO Center= 1.1D-24, 2.1D-12, 1.1D-24, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.090850 5 Kr py 7 -0.450140 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.317583D+00 Symmetry=ag + MO Center= 5.4D-30, -8.0D-29, -6.6D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960220 5 Kr dzz 18 -0.702924 5 Kr dxx + 21 -0.257296 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.317583D+00 Symmetry=b2g + MO Center= 3.8D-25, 3.1D-35, 3.8D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721817 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.317582D+00 Symmetry=b3g + MO Center= -7.8D-39, -2.7D-26, 5.6D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721817 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.317582D+00 Symmetry=b1g + MO Center= 5.6D-25, -2.6D-26, -7.8D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721817 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.317581D+00 Symmetry=ag + MO Center= -1.0D-29, -2.7D-28, -3.2D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960217 5 Kr dyy 18 -0.702933 5 Kr dxx + 23 -0.257283 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.427593D-01 Symmetry=ag + MO Center= -1.4D-12, 3.3D-11, -1.4D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.665063 5 Kr s 3 0.469918 5 Kr s + 5 -0.438463 5 Kr s 2 0.172244 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.173196D-01 Symmetry=b1u + MO Center= 1.4D-22, -9.9D-24, 1.2D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.885883 5 Kr pz 11 0.412420 5 Kr pz + 17 0.265738 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.173122D-01 Symmetry=b3u + MO Center= 1.2D-12, -9.9D-24, 1.4D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.885896 5 Kr px 9 0.412424 5 Kr px + 15 0.265724 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.173049D-01 Symmetry=b2u + MO Center= 2.0D-22, -2.9D-11, 2.0D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.885908 5 Kr py 10 0.412428 5 Kr py + 16 0.265710 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.174068D-01 Symmetry=b1u + MO Center= 4.3D-23, -3.0D-24, 2.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.272308 5 Kr pz 14 -1.103608 5 Kr pz + 11 -0.362167 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.174293D-01 Symmetry=b3u + MO Center= 2.4D-13, -3.0D-24, 4.3D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.272311 5 Kr px 12 -1.103598 5 Kr px + 9 -0.362162 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.174518D-01 Symmetry=b2u + MO Center= 6.1D-23, -5.4D-12, 6.1D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272314 5 Kr py 13 -1.103588 5 Kr py + 10 -0.362158 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.254185D-01 Symmetry=ag + MO Center= -2.1D-27, 5.8D-26, 1.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.573967 5 Kr s 4 1.900744 5 Kr s + 24 -0.722165 5 Kr dxx 27 -0.722198 5 Kr dyy + 29 -0.722131 5 Kr dzz 3 -0.316831 5 Kr s + 2 0.192151 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.270767D-01 Symmetry=ag + MO Center= 2.7D-28, -1.1D-28, -2.1D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984455 5 Kr dzz 24 -0.720642 5 Kr dxx + 27 -0.263744 5 Kr dyy 23 -0.218729 5 Kr dzz + 18 0.160123 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.270776D-01 Symmetry=b2g + MO Center= -7.7D-38, -9.4D-40, 4.2D-38, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765241 5 Kr dxz 20 -0.392215 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.270831D-01 Symmetry=b3g + MO Center= 6.6D-41, -4.5D-39, 1.1D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765241 5 Kr dyz 22 -0.392214 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.270886D-01 Symmetry=b1g + MO Center= 7.3D-38, 4.5D-39, 6.6D-41, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765241 5 Kr dxy 19 -0.392214 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.270895D-01 Symmetry=ag + MO Center= -2.6D-28, -6.9D-27, -1.3D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984416 5 Kr dyy 24 -0.720671 5 Kr dxx + 29 -0.263814 5 Kr dzz 21 -0.218730 5 Kr dyy + 18 0.160119 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.843518D+00 Symmetry=ag + MO Center= -1.5D-27, 5.3D-26, 3.5D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.009322 5 Kr s 24 -1.967642 5 Kr dxx + 27 -1.967644 5 Kr dyy 29 -1.967640 5 Kr dzz + 3 -0.937355 5 Kr s 4 -0.538527 5 Kr s + 2 -0.164234 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.114077 -6.557039 -6.557039 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.113988 -6.556994 -6.556994 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.114166 -6.557083 -6.557083 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26213782 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.417 0.317 19.993 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.92E-02 0.10+100 1.3 + 2 2 0 0.69E-03 0.72E-04 1.3 + 3 3 1 0.25E-04 0.90E-07 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.285991446236 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.629723159 a.u. 17.1356 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.10526 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 18 b2u --- Virt. 19 b1u -0.99995 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.285991446236 + Excitation energy = 0.629723158530 + Excited state energy = -2752.656268287706 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.417 0.317 19.993 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 1.3 + 2 2 0 0.42E-01 0.77E-02 1.3 + 3 3 0 0.60E-02 0.27E-02 1.3 + 4 4 0 0.15E-03 0.11E-04 1.3 + 5 5 1 0.17E-05 0.41E-08 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.285991446236 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.609179025 a.u. 16.5766 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u 0.70590 + Occ. 18 b2u --- Virt. 19 b1u 0.70802 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.285991446236 + Excitation energy = 0.609179024989 + Excited state energy = -2752.676812421247 + + + Task times cpu: 13.6s wall: 13.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Kr user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Kr 1.15 112 5.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2751.43658543 + + Non-variational initial energy + ------------------------------ + + Total energy = -2751.436585 + 1-e energy = -3827.731820 + 2-e energy = 1076.295235 + HOMO = -0.525431 + LUMO = 0.441876 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 b1u 20 b3u + 21 b2u 22 ag 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1126.8 + Time prior to 1st pass: 1126.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799348 + Stack Space remaining (MW): 13.11 13106921 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2753.1450907114 -2.75D+03 4.69D-03 1.45D-01 1127.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2753.1469402691 -1.85D-03 7.09D-04 1.56D-04 1127.9 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2753.1469564164 -1.61D-05 2.25D-04 1.46D-05 1128.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2753.1469582938 -1.88D-06 5.38D-05 1.58D-06 1129.0 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2753.1469584860 -1.92D-07 1.65D-06 1.56D-09 1129.6 + + + Total DFT energy = -2753.146958486028 + One electron energy = -3827.746074702331 + Coulomb energy = 1169.891792209396 + Exchange-Corr. energy = -95.292675993094 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 36.000000059421 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 3.0 + b2g 1.0 1.0 + b2u 3.0 3.0 + b3g 1.0 1.0 + b3u 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 8 Occ=2.000000D+00 E=-7.507934D+00 Symmetry=b3u + MO Center= -2.8D-14, -1.4D-26, 1.9D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.091523 5 Kr px 6 -0.450283 5 Kr px + + Vector 9 Occ=2.000000D+00 E=-7.507933D+00 Symmetry=b2u + MO Center= 9.5D-25, 2.0D-12, 9.5D-25, r^2= 9.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.091523 5 Kr py 7 -0.450283 5 Kr py + + Vector 10 Occ=2.000000D+00 E=-3.325726D+00 Symmetry=ag + MO Center= 4.4D-30, -7.6D-29, -2.2D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960204 5 Kr dzz 18 -0.702913 5 Kr dxx + 21 -0.257291 5 Kr dyy + + Vector 11 Occ=2.000000D+00 E=-3.325726D+00 Symmetry=b2g + MO Center= 3.4D-25, 2.8D-35, 3.3D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721788 5 Kr dxz + + Vector 12 Occ=2.000000D+00 E=-3.325725D+00 Symmetry=b3g + MO Center= -6.7D-39, -2.4D-26, 4.9D-25, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721788 5 Kr dyz + + Vector 13 Occ=2.000000D+00 E=-3.325725D+00 Symmetry=b1g + MO Center= 4.9D-25, -2.3D-26, -6.7D-39, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721788 5 Kr dxy + + Vector 14 Occ=2.000000D+00 E=-3.325724D+00 Symmetry=ag + MO Center= 7.3D-30, 1.1D-28, 2.9D-30, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960201 5 Kr dyy 18 -0.702921 5 Kr dxx + 23 -0.257280 5 Kr dzz + + Vector 15 Occ=2.000000D+00 E=-9.377822D-01 Symmetry=ag + MO Center= -1.3D-12, 3.3D-11, -1.3D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.664360 5 Kr s 3 0.474494 5 Kr s + 5 -0.446331 5 Kr s 2 0.170738 5 Kr s + + Vector 16 Occ=2.000000D+00 E=-4.149977D-01 Symmetry=b1u + MO Center= 1.4D-22, -9.4D-24, 1.2D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.882961 5 Kr pz 11 0.410288 5 Kr pz + 17 0.269102 5 Kr pz + + Vector 17 Occ=2.000000D+00 E=-4.149902D-01 Symmetry=b3u + MO Center= 1.2D-12, -9.4D-24, 1.3D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.882974 5 Kr px 9 0.410292 5 Kr px + 15 0.269088 5 Kr px + + Vector 18 Occ=2.000000D+00 E=-4.149828D-01 Symmetry=b2u + MO Center= 1.9D-22, -2.9D-11, 1.9D-22, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882986 5 Kr py 10 0.410296 5 Kr py + 16 0.269074 5 Kr py + + Vector 19 Occ=0.000000D+00 E= 3.178628D-01 Symmetry=b1u + MO Center= 4.0D-23, -2.8D-24, 2.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.271600 5 Kr pz 14 -1.105943 5 Kr pz + 11 -0.362567 5 Kr pz + + Vector 20 Occ=0.000000D+00 E= 3.178852D-01 Symmetry=b3u + MO Center= 2.3D-13, -2.8D-24, 4.0D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.271603 5 Kr px 12 -1.105933 5 Kr px + 9 -0.362563 5 Kr px + + Vector 21 Occ=0.000000D+00 E= 3.179077D-01 Symmetry=b2u + MO Center= -2.5D-13, -7.3D-09, -2.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.271606 5 Kr py 13 -1.105923 5 Kr py + 10 -0.362558 5 Kr py + + Vector 22 Occ=0.000000D+00 E= 3.232605D-01 Symmetry=ag + MO Center= -3.7D-21, 7.3D-09, -3.7D-21, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.561203 5 Kr s 4 1.902424 5 Kr s + 24 -0.715997 5 Kr dxx 27 -0.716029 5 Kr dyy + 29 -0.715964 5 Kr dzz 3 -0.313725 5 Kr s + 2 0.192151 5 Kr s + + Vector 23 Occ=0.000000D+00 E= 5.289885D-01 Symmetry=ag + MO Center= -1.6D-28, -1.7D-13, 2.2D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.984453 5 Kr dzz 24 -0.720641 5 Kr dxx + 27 -0.263744 5 Kr dyy 23 -0.218799 5 Kr dzz + 18 0.160174 5 Kr dxx + + Vector 24 Occ=0.000000D+00 E= 5.289894D-01 Symmetry=b2g + MO Center= -1.1D-33, 1.6D-21, -1.1D-33, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.765238 5 Kr dxz 20 -0.392340 5 Kr dxz + + Vector 25 Occ=0.000000D+00 E= 5.289949D-01 Symmetry=b3g + MO Center= -9.5D-36, 1.3D-23, 2.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.765238 5 Kr dyz 22 -0.392340 5 Kr dyz + + Vector 26 Occ=0.000000D+00 E= 5.290003D-01 Symmetry=b1g + MO Center= 2.5D-13, 1.3D-23, 2.2D-39, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.765238 5 Kr dxy 19 -0.392340 5 Kr dxy + + Vector 27 Occ=0.000000D+00 E= 5.290013D-01 Symmetry=ag + MO Center= -1.7D-28, -2.4D-12, -1.6D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.984414 5 Kr dyy 24 -0.720669 5 Kr dxx + 29 -0.263812 5 Kr dzz 21 -0.218799 5 Kr dyy + 18 0.160170 5 Kr dxx + + Vector 28 Occ=0.000000D+00 E= 1.839299D+00 Symmetry=ag + MO Center= -6.7D-28, -2.1D-11, -1.4D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.018797 5 Kr s 24 -1.969227 5 Kr dxx + 27 -1.969229 5 Kr dyy 29 -1.969225 5 Kr dzz + 3 -0.942180 5 Kr s 4 -0.529668 5 Kr s + 2 -0.161611 5 Kr s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -18.000000 36.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.154008 -6.577004 -6.577004 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.153918 -6.576959 -6.576959 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.154099 -6.577049 -6.577049 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 36 + Alpha electrons : 18 + Beta electrons : 18 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213559 doubles + Available MA space size is 26213782 doubles + Length of a trial vector is 198 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2504249 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.415 0.318 19.942 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.10E-01 0.10+100 1.3 + 2 2 0 0.93E-03 0.82E-04 1.3 + 3 3 0 0.84E-02 0.15E-04 1.3 + 4 4 0 0.30E-02 0.29E-03 1.3 + 5 5 1 0.47E-04 0.13E-05 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.146958486028 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 0.626340758 a.u. 17.0436 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.07026 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 16 b1u --- Virt. 21 b2u -0.67481 + Occ. 18 b2u --- Virt. 19 b1u 0.73799 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.146958486028 + Excitation energy = 0.626340758209 + Excited state energy = -2752.520617727820 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 18 19 b3g -0.415 0.318 19.942 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 1.3 + 2 2 0 0.42E-01 0.73E-02 1.3 + 3 3 0 0.59E-02 0.28E-02 1.3 + 4 4 0 0.15E-03 0.99E-05 1.3 + 5 5 1 0.19E-05 0.39E-08 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2753.146958486028 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 0.606339629 a.u. 16.4993 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 16 b1u --- Virt. 21 b2u -0.70587 + Occ. 18 b2u --- Virt. 19 b1u -0.70805 + + Target root = 1 + Target symmetry = none + Ground state energy = -2753.146958486028 + Excitation energy = 0.606339629261 + Excited state energy = -2752.540618856768 + + + Task times cpu: 16.1s wall: 16.2s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2.63e+04 2.63e+04 1.52e+07 5.94e+05 3.47e+06 2022 0 4.45e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 1.84e+09 1.81e+08 5.19e+08 1.36e+07 0.00e+00 3.56e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 13394648 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 48 + current total bytes 0 0 + maximum total bytes 3541864 22510912 + maximum total K-bytes 3542 22511 + maximum total M-bytes 4 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 1142.7s wall: 1146.4s diff --git a/QA/tests/nwxc_mx_tddft_1ne/nwxc_mx_tddft_1ne.nw b/QA/tests/nwxc_mx_tddft_1ne/nwxc_mx_tddft_1ne.nw new file mode 100644 index 0000000000..18acef815c --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1ne/nwxc_mx_tddft_1ne.nw @@ -0,0 +1,932 @@ +# $Id: nwxc_nwdft_1ne.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Ne 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +Ne S + 7883.8261000 0.0020375 + 1184.4055000 0.0155468 + 269.6730900 0.0759638 + 75.9416520 0.2511027 + 24.3210950 0.4804765 + 8.1832559 0.3251142 +Ne S + 17.4495240 -0.0790100 + 1.5516316 0.5676274 +Ne S + 0.4476985 1.0000000 +Ne P + 52.9038080 0.0187911 + 12.1233610 0.1157605 + 3.5859225 0.3342627 + 1.0921634 0.4778038 +Ne P + 0.2994419 1.0000000 +Ne D + 1.2000000 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch 1.00 +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch 1.00 +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch 1.00 +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_1ne/nwxc_mx_tddft_1ne.out b/QA/tests/nwxc_mx_tddft_1ne/nwxc_mx_tddft_1ne.out new file mode 100644 index 0000000000..7d3aa2f3ef --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1ne/nwxc_mx_tddft_1ne.out @@ -0,0 +1,26982 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_1ne.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_1ne.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Ne 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +Ne S + 7883.8261000 0.0020375 + 1184.4055000 0.0155468 + 269.6730900 0.0759638 + 75.9416520 0.2511027 + 24.3210950 0.4804765 + 8.1832559 0.3251142 +Ne S + 17.4495240 -0.0790100 + 1.5516316 0.5676274 +Ne S + 0.4476985 1.0000000 +Ne P + 52.9038080 0.0187911 + 12.1233610 0.1157605 + 3.5859225 0.3342627 + 1.0921634 0.4778038 +Ne P + 0.2994419 1.0000000 +Ne D + 1.2000000 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xbnl07 hfexch 1.00 + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamb88 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamlsd hfexch 1.00 + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hcth +end +task tddft energy + +dft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + vectors input atomic + xc s12g +end +task tddft energy + +dft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Wed Mar 26 10:21:31 2014 + + compiled = Tue_Mar_25_18:03:27_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_1ne.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bq 0.0100 0.00000000 0.00000000 10.00000000 + 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 + 3 bq -0.0100 0.00000000 10.00000000 0.00000000 + 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 + 5 Ne 10.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + Ne 19.992440 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 3 5 + + + XYZ format geometry + ------------------- + 5 + geometry + bq 0.00000000 0.00000000 10.00000000 + bq 0.00000000 0.00000000 -10.00000000 + bq 0.00000000 10.00000000 0.00000000 + bq 0.00000000 -10.00000000 0.00000000 + Ne 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + Ne (Neon) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.88382610E+03 0.002038 + 1 S 1.18440550E+03 0.015547 + 1 S 2.69673090E+02 0.075964 + 1 S 7.59416520E+01 0.251103 + 1 S 2.43210950E+01 0.480477 + 1 S 8.18325590E+00 0.325114 + + 2 S 1.74495240E+01 -0.079010 + 2 S 1.55163160E+00 0.567627 + + 3 S 4.47698500E-01 1.000000 + + 4 P 5.29038080E+01 0.018791 + 4 P 1.21233610E+01 0.115761 + 4 P 3.58592250E+00 0.334263 + 4 P 1.09216340E+00 0.477804 + + 5 P 2.99441900E-01 1.000000 + + 6 D 1.20000000E+00 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864077 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -127.4544920845 -1.27D+02 1.43D-02 3.05D-01 0.1 + d= 0,ls=0.0,diis 2 -127.4540880406 4.04D-04 1.16D-02 8.17D-02 0.1 + d= 0,ls=0.0,diis 3 -127.4572914885 -3.20D-03 4.68D-03 3.47D-02 0.2 + d= 0,ls=0.0,diis 4 -127.4597877652 -2.50D-03 1.84D-05 7.86D-07 0.2 + d= 0,ls=0.0,diis 5 -127.4597878160 -5.08D-08 1.83D-06 5.84D-09 0.2 + + + Total DFT energy = -127.459787815995 + One electron energy = -182.070773671045 + Coulomb energy = 65.552509362751 + Exchange-Corr. energy = -10.941523507702 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999342628 + + Total iterative time = 0.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.022863D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997609 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.253941D+00 Symmetry=ag + MO Center= 7.5D-16, 4.1D-10, 7.0D-16, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.556074 5 Ne s 3 0.536644 5 Ne s + 1 -0.260439 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.315208D-01 Symmetry=b1u + MO Center= 1.9D-33, -1.8D-32, -7.4D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.798664 5 Ne pz 9 0.338115 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.315185D-01 Symmetry=b3u + MO Center= -8.1D-16, -6.7D-11, 9.9D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.798665 5 Ne px 7 0.338112 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.315161D-01 Symmetry=b2u + MO Center= -4.8D-22, -4.3D-10, -1.0D-26, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.798667 5 Ne py 8 0.338110 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.147111D-01 Symmetry=b1u + MO Center= -2.4D-17, -2.7D-10, 2.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.073485 5 Ne pz 6 -0.792986 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.147183D-01 Symmetry=b3u + MO Center= 2.0D-15, -2.7D-10, -9.0D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.073485 5 Ne px 4 -0.792985 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.147255D-01 Symmetry=b2u + MO Center= 1.0D-21, 1.6D-11, -1.8D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.073486 5 Ne py 5 -0.792983 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.087708D+00 Symmetry=ag + MO Center= -1.9D-15, 7.2D-26, -2.2D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.618567 5 Ne s 2 -1.482583 5 Ne s + 10 -0.546654 5 Ne dxx 13 -0.546655 5 Ne dyy + 15 -0.546653 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.650265D+00 Symmetry=ag + MO Center= -4.7D-17, -1.2D-26, 1.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.650266D+00 Symmetry=b2g + MO Center= 2.4D-17, -2.0D-26, -9.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.650268D+00 Symmetry=b3g + MO Center= -8.5D-20, 2.7D-10, -2.6D-26, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.650269D+00 Symmetry=b1g + MO Center= 1.7D-26, 3.4D-10, -1.0D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.650270D+00 Symmetry=ag + MO Center= -5.9D-17, -1.3D-25, -1.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.806081D+00 Symmetry=ag + MO Center= 4.8D-17, -1.3D-26, 2.0D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.651570 5 Ne s 10 -1.416252 5 Ne dxx + 13 -1.416252 5 Ne dyy 15 -1.416251 5 Ne dzz + 1 -0.442698 5 Ne s 2 0.394288 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.253868 -1.626934 -1.626934 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.253862 -1.626931 -1.626931 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.253874 -1.626937 -1.626937 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.432 0.815 33.912 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 0.0 + 2 2 0 0.11E-01 0.98E-02 0.0 + 3 3 1 0.19E-04 0.43E-04 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -127.459787815995 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.246236738 a.u. 33.9118 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00029 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70676 + Occ. 5 b2u --- Virt. 6 b1u 0.70745 + + Target root = 1 + Target symmetry = none + Ground state energy = -127.459787815995 + Excitation energy = 1.246236737721 + Excited state energy = -126.213551078275 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.432 0.815 33.912 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.0 + 2 2 0 0.49E-02 0.24E-01 0.0 + 3 3 1 0.39E-04 0.78E-05 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -127.459787815995 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.198583920 a.u. 32.6151 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -127.459787815995 + Excitation energy = 1.198583919951 + Excited state energy = -126.261203896044 + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864077 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5544139808 -1.29D+02 1.02D-02 8.99D-02 0.6 + d= 0,ls=0.0,diis 2 -128.5545494993 -1.36D-04 6.60D-03 2.71D-02 0.7 + d= 0,ls=0.0,diis 3 -128.5557224955 -1.17D-03 2.55D-03 1.03D-02 0.7 + d= 0,ls=0.0,diis 4 -128.5564640000 -7.42D-04 7.10D-06 1.00D-07 0.7 + d= 0,ls=0.0,diis 5 -128.5564640068 -6.75D-09 3.24D-07 1.68D-10 0.8 + + + Total DFT energy = -128.556464006754 + One electron energy = -182.269022431329 + Coulomb energy = 65.783675024161 + Exchange-Corr. energy = -12.071116599585 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999357637 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.049530D+01 Symmetry=ag + MO Center= -1.2D-19, 1.5D-12, -1.7D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999152 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.280574D+00 Symmetry=ag + MO Center= 7.9D-17, 1.1D-09, -1.5D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564402 5 Ne s 3 0.532798 5 Ne s + 1 -0.259925 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.433960D-01 Symmetry=b1u + MO Center= -2.3D-34, 7.5D-33, 1.8D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.801558 5 Ne pz 9 0.334188 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.433937D-01 Symmetry=b3u + MO Center= -8.3D-17, -8.0D-10, -2.1D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.801559 5 Ne px 7 0.334185 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.433914D-01 Symmetry=b2u + MO Center= 1.5D-20, -1.2D-09, -4.9D-25, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801561 5 Ne py 8 0.334183 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.072995D-01 Symmetry=b1u + MO Center= -1.7D-33, -2.0D-33, -3.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074714 5 Ne pz 6 -0.790061 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.073067D-01 Symmetry=b3u + MO Center= 9.9D-18, 7.1D-26, 1.7D-33, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074714 5 Ne px 4 -0.790059 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.073139D-01 Symmetry=b2u + MO Center= -2.2D-26, 2.8D-11, 1.5D-26, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074715 5 Ne py 5 -0.790057 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.079482D+00 Symmetry=ag + MO Center= -6.8D-18, 3.8D-25, -1.9D-34, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.615515 5 Ne s 2 -1.480753 5 Ne s + 10 -0.543666 5 Ne dxx 13 -0.543667 5 Ne dyy + 15 -0.543664 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.641978D+00 Symmetry=ag + MO Center= 1.6D-17, 6.1D-26, 1.7D-33, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 Ne dzz 10 -0.707102 5 Ne dxx + 13 -0.258823 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.641978D+00 Symmetry=b2g + MO Center= 6.0D-28, -1.0D-27, 2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.641980D+00 Symmetry=b3g + MO Center= -2.0D-33, -3.5D-40, 7.2D-30, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.641982D+00 Symmetry=b1g + MO Center= 6.2D-25, 8.0D-10, 3.9D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.641982D+00 Symmetry=ag + MO Center= -1.6D-17, -5.2D-26, 6.9D-28, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 Ne dyy 10 -0.707112 5 Ne dxx + 15 -0.258815 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.777062D+00 Symmetry=ag + MO Center= 2.2D-20, 6.7D-27, -2.8D-33, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.655347 5 Ne s 10 -1.417399 5 Ne dxx + 13 -1.417399 5 Ne dyy 15 -1.417398 5 Ne dzz + 1 -0.439528 5 Ne s 2 0.389365 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.225383 -1.612692 -1.612692 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.225378 -1.612689 -1.612689 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.225389 -1.612695 -1.612695 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.443 0.807 34.033 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.1 + 2 2 0 0.96E-02 0.24E-02 0.1 + 3 3 1 0.70E-06 0.33E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.556464006754 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.250700434 a.u. 34.0333 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00118 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70572 + Occ. 5 b2u --- Virt. 6 b1u 0.70849 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.556464006754 + Excitation energy = 1.250700434006 + Excited state energy = -127.305763572748 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.443 0.807 34.033 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.32E-01 0.10+100 0.1 + 2 2 0 0.62E-02 0.31E-01 0.1 + 3 3 1 0.69E-04 0.12E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.556464006754 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.188780836 a.u. 32.3484 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70699 + Occ. 5 b2u --- Virt. 6 b1u -0.70721 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.556464006754 + Excitation energy = 1.188780836305 + Excited state energy = -127.367683170449 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864077 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.4257108296 -1.28D+02 6.90D-03 5.55D-02 1.4 + d= 0,ls=0.0,diis 2 -128.4260135223 -3.03D-04 4.32D-03 1.36D-02 1.6 + d= 0,ls=0.0,diis 3 -128.4270252836 -1.01D-03 1.50D-03 3.56D-03 1.7 + d= 0,ls=0.0,diis 4 -128.4272835368 -2.58D-04 1.65D-05 1.39D-07 1.9 + d= 0,ls=0.0,diis 5 -128.4272835511 -1.43D-08 3.68D-06 2.00D-08 2.0 + + + Total DFT energy = -128.427283551098 + One electron energy = -182.302664689235 + Coulomb energy = 65.823040707277 + Exchange-Corr. energy = -11.947659569139 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999359351 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.088888D+01 Symmetry=ag + MO Center= -1.9D-19, 3.7D-13, -2.4D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999409 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.403920D+00 Symmetry=ag + MO Center= 2.1D-18, 2.2D-10, -5.6D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569123 5 Ne s 3 0.517799 5 Ne s + 1 -0.258951 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.147238D-01 Symmetry=b1u + MO Center= -3.9D-18, -2.2D-10, 5.7D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.801889 5 Ne pz 9 0.333737 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.147216D-01 Symmetry=b3u + MO Center= -4.5D-18, -1.5D-27, -6.9D-27, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.801891 5 Ne px 7 0.333734 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.147195D-01 Symmetry=b2u + MO Center= 6.8D-18, -6.0D-11, 5.0D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801893 5 Ne py 8 0.333732 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.736970D-01 Symmetry=b1u + MO Center= -1.1D-17, -5.6D-10, 2.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074854 5 Ne pz 6 -0.789724 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.737040D-01 Symmetry=b3u + MO Center= 2.5D-18, 8.7D-30, -4.2D-29, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074855 5 Ne px 4 -0.789723 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.737111D-01 Symmetry=b2u + MO Center= -2.7D-27, 1.8D-11, 3.4D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074855 5 Ne py 5 -0.789721 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.143538D+00 Symmetry=ag + MO Center= -1.4D-33, -1.2D-09, -1.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.628513 5 Ne s 2 -1.477010 5 Ne s + 10 -0.549562 5 Ne dxx 13 -0.549563 5 Ne dyy + 15 -0.549560 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.717572D+00 Symmetry=ag + MO Center= -2.4D-35, 6.8D-11, -5.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.717572D+00 Symmetry=b2g + MO Center= 1.5D-17, 1.5D-26, -1.5D-26, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.717574D+00 Symmetry=b3g + MO Center= -5.7D-19, 7.8D-10, -5.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.717576D+00 Symmetry=b1g + MO Center= -5.9D-18, 2.1D-26, 4.8D-30, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.717576D+00 Symmetry=ag + MO Center= -9.0D-19, 9.4D-10, 5.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.897684D+00 Symmetry=ag + MO Center= -1.0D-26, 3.3D-12, -1.7D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645458 5 Ne s 10 -1.415116 5 Ne dxx + 13 -1.415117 5 Ne dyy 15 -1.415116 5 Ne dzz + 1 -0.439562 5 Ne s 2 0.396652 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.218418 -1.609209 -1.609209 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.218412 -1.609206 -1.609206 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.218424 -1.609212 -1.609212 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.515 0.874 37.781 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.17E-01 0.36E-03 0.3 + 3 3 0 0.62E-03 0.29E-02 0.3 + 4 4 1 0.24E-07 0.12E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.427283551098 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.268665147 a.u. 34.5221 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00088 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70607 + Occ. 5 b2u --- Virt. 6 b1u -0.70814 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.427283551098 + Excitation energy = 1.268665146708 + Excited state energy = -127.158618404390 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.515 0.874 37.781 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 0.3 + 2 2 0 0.15E-01 0.30E-01 0.3 + 3 3 0 0.69E-03 0.59E-04 0.3 + 4 4 1 0.10E-09 0.15E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.427283551098 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.208433901 a.u. 32.8832 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70699 + Occ. 5 b2u --- Virt. 6 b1u -0.70721 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.427283551098 + Excitation energy = 1.208433901255 + Excited state energy = -127.218849649843 + + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 4.2 + Time prior to 1st pass: 4.2 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864077 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.4574559731 -1.28D+02 7.00D-03 5.07D-02 4.3 + d= 0,ls=0.0,diis 2 -128.4577405334 -2.85D-04 4.24D-03 1.39D-02 4.5 + d= 0,ls=0.0,diis 3 -128.4588097716 -1.07D-03 1.38D-03 3.04D-03 4.6 + d= 0,ls=0.0,diis 4 -128.4590302171 -2.20D-04 1.52D-05 1.10D-07 4.7 + d= 0,ls=0.0,diis 5 -128.4590302279 -1.08D-08 3.79D-06 1.98D-08 4.9 + + + Total DFT energy = -128.459030227890 + One electron energy = -182.297348189704 + Coulomb energy = 65.817328508827 + Exchange-Corr. energy = -11.979010547013 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999358350 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.093464D+01 Symmetry=ag + MO Center= -8.4D-20, 3.4D-13, -4.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999489 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.413865D+00 Symmetry=ag + MO Center= -3.9D-17, 2.0D-10, 8.8D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569423 5 Ne s 3 0.517859 5 Ne s + 1 -0.258940 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.205914D-01 Symmetry=b1u + MO Center= -5.7D-18, -2.2D-10, 4.8D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.801695 5 Ne pz 9 0.334001 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.205893D-01 Symmetry=b3u + MO Center= -2.4D-17, -2.1D-10, 4.4D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.801697 5 Ne px 7 0.333999 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.205872D-01 Symmetry=b2u + MO Center= 2.6D-21, -2.2D-10, 6.6D-21, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801698 5 Ne py 8 0.333996 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.767180D-01 Symmetry=b1u + MO Center= 8.5D-18, -5.4D-10, -2.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074772 5 Ne pz 6 -0.789922 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.767250D-01 Symmetry=b3u + MO Center= 3.7D-16, -5.4D-10, 8.5D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074772 5 Ne px 4 -0.789920 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.767321D-01 Symmetry=b2u + MO Center= 2.8D-21, 1.7D-11, 2.2D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074773 5 Ne py 5 -0.789918 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.146615D+00 Symmetry=ag + MO Center= -3.6D-16, -4.8D-26, 1.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.630257 5 Ne s 2 -1.476672 5 Ne s + 10 -0.550451 5 Ne dxx 13 -0.550452 5 Ne dyy + 15 -0.550450 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.724925D+00 Symmetry=ag + MO Center= -5.6D-18, -1.7D-26, -1.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.724925D+00 Symmetry=b2g + MO Center= -2.9D-18, -3.4D-27, -1.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.724927D+00 Symmetry=b3g + MO Center= 1.3D-19, 7.6D-10, 9.5D-22, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.724929D+00 Symmetry=b1g + MO Center= -3.4D-18, 7.6D-10, -2.3D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.724930D+00 Symmetry=ag + MO Center= 8.1D-17, 5.3D-25, -3.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.905970D+00 Symmetry=ag + MO Center= -1.3D-17, 4.4D-26, 7.6D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.643712 5 Ne s 10 -1.414770 5 Ne dxx + 13 -1.414771 5 Ne dyy 15 -1.414770 5 Ne dzz + 1 -0.439391 5 Ne s 2 0.397480 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.219682 -1.609841 -1.609841 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.219676 -1.609838 -1.609838 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.219688 -1.609844 -1.609844 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.521 0.877 38.023 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.18E-01 0.36E-03 0.3 + 3 3 0 0.57E-03 0.30E-02 0.3 + 4 4 1 0.21E-07 0.10E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.459030227890 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.267865721 a.u. 34.5004 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00085 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70610 + Occ. 5 b2u --- Virt. 6 b1u -0.70811 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.459030227890 + Excitation energy = 1.267865720641 + Excited state energy = -127.191164507249 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.521 0.877 38.023 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 0.3 + 2 2 0 0.18E-01 0.30E-01 0.3 + 3 3 0 0.83E-03 0.78E-04 0.3 + 4 4 1 0.80E-10 0.22E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.459030227890 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.207828265 a.u. 32.8667 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70699 + Occ. 5 b2u --- Virt. 6 b1u -0.70721 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.459030227890 + Excitation energy = 1.207828265426 + Excited state energy = -127.251201962464 + + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864077 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5535886284 -1.29D+02 1.02D-02 9.08D-02 7.1 + d= 0,ls=0.0,diis 2 -128.5537213569 -1.33D-04 6.64D-03 2.72D-02 7.2 + d= 0,ls=0.0,diis 3 -128.5548837717 -1.16D-03 2.58D-03 1.06D-02 7.2 + d= 0,ls=0.0,diis 4 -128.5556448530 -7.61D-04 7.64D-06 1.10D-07 7.2 + d= 0,ls=0.0,diis 5 -128.5556448605 -7.54D-09 2.33D-07 8.54D-11 7.3 + + + Total DFT energy = -128.555644860524 + One electron energy = -182.270042533277 + Coulomb energy = 65.784836213970 + Exchange-Corr. energy = -12.070438541217 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999357686 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.049699D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999143 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.280509D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564467 5 Ne s 3 0.532919 5 Ne s + 1 -0.259965 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.438050D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.801567 5 Ne pz 9 0.334175 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.438027D-01 Symmetry=b3u + MO Center= -1.6D-17, 3.2D-11, 2.1D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.801569 5 Ne px 7 0.334173 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.438004D-01 Symmetry=b2u + MO Center= 5.9D-22, -9.1D-28, -1.2D-28, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801570 5 Ne py 8 0.334170 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.056956D-01 Symmetry=b1u + MO Center= -5.2D-18, 7.5D-11, 1.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074718 5 Ne pz 6 -0.790051 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.057028D-01 Symmetry=b3u + MO Center= 8.5D-16, 7.5D-11, -5.4D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074718 5 Ne px 4 -0.790050 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.057100D-01 Symmetry=b2u + MO Center= 2.7D-22, 2.8D-27, -2.1D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074719 5 Ne py 5 -0.790048 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.079375D+00 Symmetry=ag + MO Center= -8.1D-16, 3.5D-41, -1.0D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.615581 5 Ne s 2 -1.480731 5 Ne s + 10 -0.543694 5 Ne dxx 13 -0.543695 5 Ne dyy + 15 -0.543693 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.642327D+00 Symmetry=ag + MO Center= -2.3D-18, 4.7D-43, -2.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.642328D+00 Symmetry=b2g + MO Center= 5.2D-18, -7.9D-44, -1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.642329D+00 Symmetry=b3g + MO Center= -1.1D-27, -7.5D-11, 8.6D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.642331D+00 Symmetry=b1g + MO Center= 6.5D-31, -1.1D-10, -7.3D-39, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.642332D+00 Symmetry=ag + MO Center= 3.5D-19, -1.8D-27, -1.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.776865D+00 Symmetry=ag + MO Center= -2.0D-17, 1.3D-34, -9.4D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.655257 5 Ne s 10 -1.417388 5 Ne dxx + 13 -1.417388 5 Ne dyy 15 -1.417387 5 Ne dzz + 1 -0.439525 5 Ne s 2 0.389355 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.225275 -1.612638 -1.612638 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.225269 -1.612635 -1.612635 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.225281 -1.612640 -1.612640 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.444 0.806 34.001 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.1 + 2 2 0 0.97E-02 0.34E-02 0.1 + 3 3 1 0.28E-05 0.34E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.555644860524 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.249505504 a.u. 34.0008 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00083 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70614 + Occ. 5 b2u --- Virt. 6 b1u 0.70808 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.555644860524 + Excitation energy = 1.249505504080 + Excited state energy = -127.306139356445 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.444 0.806 34.001 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 0.1 + 2 2 0 0.61E-02 0.30E-01 0.1 + 3 3 1 0.68E-04 0.12E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.555644860524 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.189625282 a.u. 32.3714 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70699 + Occ. 5 b2u --- Virt. 6 b1u -0.70721 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.555644860524 + Excitation energy = 1.189625281682 + Excited state energy = -127.366019578842 + + + Task times cpu: 0.7s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864077 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5326706710 -1.29D+02 1.04D-02 9.41D-02 7.9 + d= 0,ls=0.0,diis 2 -128.5327396861 -6.90D-05 6.84D-03 2.91D-02 7.9 + d= 0,ls=0.0,diis 3 -128.5339957416 -1.26D-03 2.65D-03 1.12D-02 7.9 + d= 0,ls=0.0,diis 4 -128.5347979669 -8.02D-04 8.89D-06 1.37D-07 8.0 + d= 0,ls=0.0,diis 5 -128.5347979765 -9.61D-09 6.34D-08 5.04D-12 8.0 + + + Total DFT energy = -128.534797976512 + One electron energy = -182.263100355785 + Coulomb energy = 65.776848978286 + Exchange-Corr. energy = -12.048546599013 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999356807 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.049415D+01 Symmetry=ag + MO Center= 2.2D-19, -5.8D-14, -4.1D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999112 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.280217D+00 Symmetry=ag + MO Center= 1.1D-34, -6.0D-30, -6.3D-35, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564551 5 Ne s 3 0.532888 5 Ne s + 1 -0.260019 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.441468D-01 Symmetry=b1u + MO Center= -6.5D-18, 3.3D-11, -6.2D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.801396 5 Ne pz 9 0.334408 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.441445D-01 Symmetry=b3u + MO Center= 8.9D-18, 3.3D-11, 7.3D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.801398 5 Ne px 7 0.334405 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.441422D-01 Symmetry=b2u + MO Center= -1.5D-17, -3.4D-11, -6.3D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801399 5 Ne py 8 0.334403 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.032235D-01 Symmetry=b1u + MO Center= -2.3D-18, 8.6D-11, 9.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074645 5 Ne pz 6 -0.790225 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.032307D-01 Symmetry=b3u + MO Center= -6.6D-16, 8.6D-11, -3.4D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074646 5 Ne px 4 -0.790223 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.032378D-01 Symmetry=b2u + MO Center= 3.6D-22, 3.9D-14, -3.2D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074647 5 Ne py 5 -0.790221 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.079365D+00 Symmetry=ag + MO Center= 6.5D-16, 2.0D-10, -8.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.615992 5 Ne s 2 -1.480647 5 Ne s + 10 -0.543900 5 Ne dxx 13 -0.543901 5 Ne dyy + 15 -0.543898 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.642833D+00 Symmetry=ag + MO Center= 1.4D-18, -1.1D-11, -6.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.642833D+00 Symmetry=b2g + MO Center= 8.8D-18, -1.1D-26, -7.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.642835D+00 Symmetry=b3g + MO Center= -7.5D-20, -1.2D-10, 6.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.642837D+00 Symmetry=b1g + MO Center= 1.5D-17, -1.2D-10, -1.8D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.642837D+00 Symmetry=ag + MO Center= -1.4D-18, -1.5D-10, 8.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.776807D+00 Symmetry=ag + MO Center= 5.9D-18, -3.2D-13, -9.6D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.654859 5 Ne s 10 -1.417309 5 Ne dxx + 13 -1.417309 5 Ne dyy 15 -1.417308 5 Ne dzz + 1 -0.439563 5 Ne s 2 0.389549 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.226515 -1.613258 -1.613258 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.226509 -1.613255 -1.613255 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.226521 -1.613260 -1.613260 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.444 0.803 33.943 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.1 + 2 2 0 0.99E-02 0.49E-02 0.1 + 3 3 1 0.12E-05 0.36E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.534797976512 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.247375176 a.u. 33.9428 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00058 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70643 + Occ. 5 b2u --- Virt. 6 b1u 0.70779 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.534797976512 + Excitation energy = 1.247375175838 + Excited state energy = -127.287422800673 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.444 0.803 33.943 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.30E-01 0.10+100 0.1 + 2 2 0 0.60E-02 0.29E-01 0.1 + 3 3 1 0.67E-04 0.11E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.534797976512 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.190375280 a.u. 32.3918 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70698 + Occ. 5 b2u --- Virt. 6 b1u -0.70722 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.534797976512 + Excitation energy = 1.190375279553 + Excited state energy = -127.344422696959 + + + Task times cpu: 0.7s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996024 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -127.6838862826 -1.28D+02 1.26D-02 3.11D-01 8.6 + d= 0,ls=0.0,diis 2 -127.6879037033 -4.02D-03 5.87D-03 2.78D-02 8.6 + d= 0,ls=0.0,diis 3 -127.6893519587 -1.45D-03 2.02D-03 7.05D-03 8.6 + d= 0,ls=0.0,diis 4 -127.6898222344 -4.70D-04 8.65D-05 1.72D-06 8.7 + d= 0,ls=0.0,diis 5 -127.6898224035 -1.69D-07 1.61D-06 5.91D-09 8.7 + + + Total DFT energy = -127.689822403498 + One electron energy = -182.089329294274 + Coulomb energy = 65.573214057273 + Exchange-Corr. energy = -11.173707166498 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999351190 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.051305D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.6D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997556 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.545461D+00 Symmetry=ag + MO Center= 5.0D-16, 1.7D-13, 4.5D-16, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551888 5 Ne s 2 0.546891 5 Ne s + 1 -0.260446 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.842429D-01 Symmetry=b1u + MO Center= -2.7D-17, -1.2D-12, -5.0D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.800321 5 Ne pz 9 0.335868 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.842407D-01 Symmetry=b3u + MO Center= -5.4D-16, -1.9D-27, -2.4D-25, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.800323 5 Ne px 7 0.335866 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.842385D-01 Symmetry=b2u + MO Center= -5.0D-19, 4.8D-14, 3.3D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.800325 5 Ne py 8 0.335863 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.905252D-01 Symmetry=b1u + MO Center= 2.4D-17, -2.9D-12, 2.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074190 5 Ne pz 6 -0.791313 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.905323D-01 Symmetry=b3u + MO Center= 4.9D-17, -2.2D-28, -4.1D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074190 5 Ne px 4 -0.791312 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.905393D-01 Symmetry=b2u + MO Center= 7.7D-30, -1.3D-14, -7.6D-24, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074191 5 Ne py 5 -0.791310 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.272727D+00 Symmetry=ag + MO Center= -5.8D-27, -5.4D-12, -1.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.634073 5 Ne s 2 -1.483105 5 Ne s + 10 -0.556732 5 Ne dxx 13 -0.556733 5 Ne dyy + 15 -0.556731 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.866842D+00 Symmetry=ag + MO Center= -9.8D-33, 3.5D-13, 2.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.866842D+00 Symmetry=b2g + MO Center= 2.4D-18, -1.6D-33, 4.0D-33, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.866844D+00 Symmetry=b3g + MO Center= 2.4D-28, 4.1D-12, -3.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.866846D+00 Symmetry=b1g + MO Center= 5.1D-19, -2.8D-28, -4.4D-28, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.866846D+00 Symmetry=ag + MO Center= -1.0D-20, 4.8D-12, -2.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.033895D+00 Symmetry=ag + MO Center= 2.1D-28, 2.2D-14, 1.3D-16, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.633018 5 Ne s 10 -1.412320 5 Ne dxx + 13 -1.412320 5 Ne dyy 15 -1.412319 5 Ne dzz + 1 -0.442841 5 Ne s 2 0.405024 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.249023 -1.624511 -1.624511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.249017 -1.624508 -1.624508 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.249028 -1.624514 -1.624514 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213876 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.684 0.991 45.573 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 0.1 + 2 2 0 0.62E-01 0.23E-02 0.1 + 3 3 0 0.75E-02 0.99E-02 0.1 + 4 4 1 0.38E-09 0.18E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -127.689822403498 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.265292802 a.u. 34.4304 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00023 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70683 + Occ. 5 b2u --- Virt. 6 b1u -0.70738 + + Target root = 1 + Target symmetry = none + Ground state energy = -127.689822403498 + Excitation energy = 1.265292801645 + Excited state energy = -126.424529601853 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.684 0.991 45.573 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 0.1 + 2 2 0 0.41E-01 0.21E-01 0.1 + 3 3 0 0.46E-02 0.39E-03 0.1 + 4 4 1 0.87E-10 0.72E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -127.689822403498 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.222604930 a.u. 33.2688 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70695 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -127.689822403498 + Excitation energy = 1.222604929620 + Excited state energy = -126.467217473878 + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996024 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.4718460434 -1.28D+02 8.13D-03 6.59D-02 9.7 + d= 0,ls=0.0,diis 2 -128.4727240065 -8.78D-04 3.79D-03 1.13D-02 9.7 + d= 0,ls=0.0,diis 3 -128.4733320023 -6.08D-04 1.26D-03 2.56D-03 9.8 + d= 0,ls=0.0,diis 4 -128.4735106051 -1.79D-04 1.37D-05 3.83D-08 9.8 + d= 0,ls=0.0,diis 5 -128.4735106094 -4.31D-09 8.15D-07 1.20D-09 9.9 + + + Total DFT energy = -128.473510609389 + One electron energy = -182.290879592957 + Coulomb energy = 65.809201351473 + Exchange-Corr. energy = -11.991832367905 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999360434 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.100126D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999332 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.489237D+00 Symmetry=ag + MO Center= -1.1D-17, -2.0D-12, 1.7D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.564460 5 Ne s 3 0.529835 5 Ne s + 1 -0.259505 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.007625D-01 Symmetry=b1u + MO Center= -1.0D-35, -3.2D-34, -2.1D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.802099 5 Ne pz 9 0.333451 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.007604D-01 Symmetry=b3u + MO Center= 1.4D-17, 2.9D-33, 6.6D-36, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.802100 5 Ne px 7 0.333449 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.007583D-01 Symmetry=b2u + MO Center= -2.4D-18, 1.1D-10, -9.2D-19, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.802102 5 Ne py 8 0.333447 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.248848D-01 Symmetry=b1u + MO Center= -6.9D-18, -7.2D-10, 4.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074942 5 Ne pz 6 -0.789512 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.248919D-01 Symmetry=b3u + MO Center= -5.8D-16, -7.2D-10, -2.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074943 5 Ne px 4 -0.789510 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.248989D-01 Symmetry=b2u + MO Center= 4.5D-22, 2.4D-12, -6.8D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074944 5 Ne py 5 -0.789508 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.196607D+00 Symmetry=ag + MO Center= 5.8D-16, -1.5D-09, -4.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.632737 5 Ne s 2 -1.478059 5 Ne s + 10 -0.552800 5 Ne dxx 13 -0.552802 5 Ne dyy + 15 -0.552799 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.792250D+00 Symmetry=ag + MO Center= -8.6D-18, 8.9D-11, -1.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.792250D+00 Symmetry=b2g + MO Center= 6.7D-18, -1.7D-26, 2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.792252D+00 Symmetry=b3g + MO Center= 1.2D-19, 7.2D-10, 7.1D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.792254D+00 Symmetry=b1g + MO Center= 2.4D-18, 7.2D-10, 6.9D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.792254D+00 Symmetry=ag + MO Center= -1.1D-17, 1.2D-09, -2.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.962084D+00 Symmetry=ag + MO Center= 1.3D-17, 9.3D-12, -1.8D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.638867 5 Ne s 10 -1.413860 5 Ne dxx + 13 -1.413861 5 Ne dyy 15 -1.413860 5 Ne dzz + 1 -0.439411 5 Ne s 2 0.399395 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.221006 -1.610503 -1.610503 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.221000 -1.610500 -1.610500 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.221012 -1.610506 -1.610506 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213876 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.601 0.925 41.515 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.1 + 2 2 0 0.26E-01 0.54E-03 0.1 + 3 3 0 0.14E-02 0.49E-02 0.1 + 4 4 1 0.35E-09 0.58E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.473510609389 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.263224065 a.u. 34.3741 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70649 + Occ. 5 b2u --- Virt. 6 b1u -0.70772 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.473510609389 + Excitation energy = 1.263224064894 + Excited state energy = -127.210286544495 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.601 0.925 41.515 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.29E-01 0.10+100 0.1 + 2 2 0 0.46E-01 0.27E-01 0.1 + 3 3 0 0.30E-02 0.59E-03 0.1 + 4 4 1 0.40E-09 0.30E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.473510609389 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.207424220 a.u. 32.8557 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70698 + Occ. 5 b2u --- Virt. 6 b1u -0.70722 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.473510609389 + Excitation energy = 1.207424219797 + Excited state energy = -127.266086389592 + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 10.8 + Time prior to 1st pass: 10.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996024 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.0376836176 -1.28D+02 5.75D-03 7.64D-02 10.9 + d= 0,ls=0.0,diis 2 -128.0387044989 -1.02D-03 2.68D-03 6.06D-03 10.9 + d= 0,ls=0.0,diis 3 -128.0390593795 -3.55D-04 8.09D-04 1.11D-03 10.9 + d= 0,ls=0.0,diis 4 -128.0391346722 -7.53D-05 2.57D-05 2.32D-07 11.0 + d= 0,ls=0.0,diis 5 -128.0391346918 -1.96D-08 6.25D-07 9.66D-10 11.0 + + + Total DFT energy = -128.039134691797 + One electron energy = -182.294822449608 + Coulomb energy = 65.812552143803 + Exchange-Corr. energy = -11.556864385992 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999361831 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.157369D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999014 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.680500D+00 Symmetry=ag + MO Center= 1.6D-16, -1.9D-12, 1.8D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565792 5 Ne s 3 0.517484 5 Ne s + 1 -0.258885 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-7.249513D-01 Symmetry=b1u + MO Center= 5.2D-17, -1.7D-12, -2.1D-16, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.802367 5 Ne pz 9 0.333086 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-7.249495D-01 Symmetry=b3u + MO Center= -1.7D-16, -2.6D-27, 2.6D-26, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.802368 5 Ne px 7 0.333084 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-7.249476D-01 Symmetry=b2u + MO Center= -6.4D-18, 2.0D-12, 1.1D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.802370 5 Ne py 8 0.333082 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.011312D+00 Symmetry=b1u + MO Center= 5.0D-18, -3.8D-12, 2.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075056 5 Ne pz 6 -0.789239 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.011319D+00 Symmetry=b3u + MO Center= 1.4D-17, 4.4D-29, -1.3D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075056 5 Ne px 4 -0.789238 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.011326D+00 Symmetry=b2u + MO Center= 1.6D-17, 4.9D-10, -1.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075057 5 Ne py 5 -0.789236 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.278865D+00 Symmetry=ag + MO Center= 7.9D-26, -4.8D-10, -2.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.654988 5 Ne s 2 -1.473788 5 Ne s + 10 -0.564258 5 Ne dxx 13 -0.564259 5 Ne dyy + 15 -0.564257 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.911792D+00 Symmetry=ag + MO Center= -4.7D-23, 1.6D-12, -2.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.911793D+00 Symmetry=b2g + MO Center= -5.7D-17, -3.2D-26, -1.6D-26, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.911795D+00 Symmetry=b3g + MO Center= -3.1D-21, 5.5D-12, 3.3D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.911796D+00 Symmetry=b1g + MO Center= -9.9D-18, -5.7D-26, 5.5D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.911797D+00 Symmetry=ag + MO Center= -9.6D-20, 2.2D-11, 2.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.149414D+00 Symmetry=ag + MO Center= -1.3D-27, -2.7D-11, 4.6D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.618954 5 Ne s 10 -1.409316 5 Ne dxx + 13 -1.409317 5 Ne dyy 15 -1.409316 5 Ne dzz + 1 -0.440522 5 Ne s 2 0.413056 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.217186 -1.608593 -1.608593 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.217181 -1.608590 -1.608590 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.217192 -1.608596 -1.608596 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213876 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.725 1.011 47.246 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.1 + 2 2 0 0.59E-01 0.19E-02 0.1 + 3 3 0 0.74E-03 0.86E-02 0.1 + 4 4 1 0.23E-09 0.17E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.039134691797 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.280893701 a.u. 34.8549 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00027 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70679 + Occ. 5 b2u --- Virt. 6 b1u -0.70743 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.039134691797 + Excitation energy = 1.280893701435 + Excited state energy = -126.758240990362 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.725 1.011 47.246 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.1 + 2 2 0 0.99E-01 0.20E-01 0.1 + 3 3 0 0.12E-01 0.26E-02 0.1 + 4 4 1 0.70E-10 0.46E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.039134691797 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.235245298 a.u. 33.6127 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70695 + Occ. 5 b2u --- Virt. 6 b1u -0.70725 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.039134691797 + Excitation energy = 1.235245298122 + Excited state energy = -126.803889393674 + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 11.7 + Time prior to 1st pass: 11.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5597862921 -1.29D+02 9.36D-03 9.03D-02 11.8 + d= 0,ls=0.0,diis 2 -128.5601951711 -4.09D-04 5.98D-03 1.98D-02 11.9 + d= 0,ls=0.0,diis 3 -128.5608888796 -6.94D-04 2.50D-03 9.90D-03 11.9 + d= 0,ls=0.0,diis 4 -128.5616007812 -7.12D-04 5.75D-06 6.89D-08 12.0 + d= 0,ls=0.0,diis 5 -128.5616007856 -4.49D-09 2.84D-07 1.15D-10 12.0 + + + Total DFT energy = -128.561600785637 + One electron energy = -182.303464327273 + Coulomb energy = 65.822610600433 + Exchange-Corr. energy = -12.080747058797 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999362391 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.049040D+01 Symmetry=ag + MO Center= 2.0D-19, 4.8D-12, -6.5D-21, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999101 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.281859D+00 Symmetry=ag + MO Center= -5.5D-35, -1.0D-28, 1.7D-35, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.563882 5 Ne s 3 0.532111 5 Ne s + 1 -0.259775 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.449798D-01 Symmetry=b1u + MO Center= 7.1D-18, -2.7D-09, 9.3D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.802482 5 Ne pz 9 0.332929 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.449775D-01 Symmetry=b3u + MO Center= 1.0D-16, -2.7D-09, -2.1D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.802484 5 Ne px 7 0.332927 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.449752D-01 Symmetry=b2u + MO Center= -6.1D-20, -1.5D-12, -6.5D-21, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.802486 5 Ne py 8 0.332924 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.117159D-01 Symmetry=b1u + MO Center= 1.3D-33, -3.6D-25, -2.1D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075104 5 Ne pz 6 -0.789122 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.117231D-01 Symmetry=b3u + MO Center= -6.4D-20, 3.6D-25, 2.7D-33, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075105 5 Ne px 4 -0.789120 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.117304D-01 Symmetry=b2u + MO Center= 6.1D-26, -3.3D-12, -7.0D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075106 5 Ne py 5 -0.789118 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.080907D+00 Symmetry=ag + MO Center= -8.1D-17, -3.1D-27, -1.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.613098 5 Ne s 2 -1.481216 5 Ne s + 10 -0.542440 5 Ne dxx 13 -0.542441 5 Ne dyy + 15 -0.542438 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.637918D+00 Symmetry=ag + MO Center= -2.4D-17, 1.2D-29, 2.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965932 5 Ne dzz 10 -0.707093 5 Ne dxx + 13 -0.258835 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.637918D+00 Symmetry=b2g + MO Center= -7.1D-18, 4.3D-27, 2.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.637920D+00 Symmetry=b3g + MO Center= 6.4D-20, 2.7D-09, 1.2D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.637922D+00 Symmetry=b1g + MO Center= -5.9D-26, 2.7D-09, -5.2D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.637922D+00 Symmetry=ag + MO Center= 1.0D-18, -1.2D-28, 6.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965920 5 Ne dyy 10 -0.707121 5 Ne dxx + 15 -0.258803 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.775723D+00 Symmetry=ag + MO Center= 3.1D-20, -1.9D-27, 7.9D-20, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.657863 5 Ne s 10 -1.417869 5 Ne dxx + 13 -1.417869 5 Ne dyy 15 -1.417868 5 Ne dzz + 1 -0.439724 5 Ne s 2 0.388355 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.218676 -1.609338 -1.609338 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.218670 -1.609335 -1.609335 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.218682 -1.609341 -1.609341 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.445 0.812 34.196 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.76E-02 0.29E-03 0.1 + 3 3 1 0.45E-05 0.23E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.561600785637 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.256171198 a.u. 34.1822 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.60335 ZZ 0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.69439 + Occ. 5 b2u --- Virt. 6 b1u -0.71957 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.561600785637 + Excitation energy = 1.256171197569 + Excited state energy = -127.305429588069 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.445 0.812 34.196 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.35E-01 0.10+100 0.1 + 2 2 0 0.64E-02 0.34E-01 0.1 + 3 3 1 0.68E-04 0.13E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.561600785637 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.189574747 a.u. 32.3700 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70700 + Occ. 5 b2u --- Virt. 6 b1u -0.70720 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.561600785637 + Excitation energy = 1.189574747439 + Excited state energy = -127.372026038198 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 12.5 + Time prior to 1st pass: 12.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.4837734223 -1.28D+02 1.10D-02 9.68D-02 12.6 + d= 0,ls=0.0,diis 2 -128.4835397719 2.34D-04 7.35D-03 3.68D-02 12.6 + d= 0,ls=0.0,diis 3 -128.4853515445 -1.81D-03 2.63D-03 1.10D-02 12.7 + d= 0,ls=0.0,diis 4 -128.4861433693 -7.92D-04 9.37D-06 1.63D-07 12.7 + d= 0,ls=0.0,diis 5 -128.4861433806 -1.13D-08 3.51D-07 2.03D-10 12.8 + + + Total DFT energy = -128.486143380607 + One electron energy = -182.230348235775 + Coulomb energy = 65.739641885650 + Exchange-Corr. energy = -11.995437030481 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999352506 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.048173D+01 Symmetry=ag + MO Center= 1.7D-19, 5.5D-14, 7.8D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999119 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.279770D+00 Symmetry=ag + MO Center= -1.8D-17, -5.1D-11, 4.5D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.565060 5 Ne s 3 0.532277 5 Ne s + 1 -0.260062 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.423019D-01 Symmetry=b1u + MO Center= -3.3D-18, -2.4D-10, -4.3D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.800562 5 Ne pz 9 0.335541 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.422997D-01 Symmetry=b3u + MO Center= 1.8D-17, -6.5D-28, 2.1D-27, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.800563 5 Ne px 7 0.335539 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.422974D-01 Symmetry=b2u + MO Center= -2.9D-18, 2.1D-10, 2.9D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.800565 5 Ne py 8 0.335537 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.026783D-01 Symmetry=b1u + MO Center= -1.2D-33, -7.5D-26, 8.8D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074292 5 Ne pz 6 -0.791070 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.026854D-01 Symmetry=b3u + MO Center= 1.4D-16, -4.9D-10, 1.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074293 5 Ne px 4 -0.791068 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.026925D-01 Symmetry=b2u + MO Center= -1.5D-21, -3.5D-12, 1.2D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074293 5 Ne py 5 -0.791067 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.078193D+00 Symmetry=ag + MO Center= -1.6D-16, -1.1D-09, -3.0D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.618899 5 Ne s 2 -1.480063 5 Ne s + 10 -0.545361 5 Ne dxx 13 -0.545363 5 Ne dyy + 15 -0.545360 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.644803D+00 Symmetry=ag + MO Center= 1.4D-17, 6.6D-11, -4.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.644803D+00 Symmetry=b2g + MO Center= 3.3D-18, -3.1D-34, -1.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.644805D+00 Symmetry=b3g + MO Center= -3.3D-27, 2.4D-10, -3.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.644807D+00 Symmetry=b1g + MO Center= 1.2D-18, 4.9D-10, 5.3D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.644807D+00 Symmetry=ag + MO Center= 1.2D-17, 9.1D-10, 4.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.778551D+00 Symmetry=ag + MO Center= -2.3D-19, 1.9D-12, 2.9D-20, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.652114 5 Ne s 10 -1.416747 5 Ne dxx + 13 -1.416748 5 Ne dyy 15 -1.416747 5 Ne dzz + 1 -0.439533 5 Ne s 2 0.391027 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.232463 -1.616232 -1.616232 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.232457 -1.616229 -1.616229 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.232469 -1.616235 -1.616235 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.442 0.803 33.878 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.1 + 2 2 0 0.10E-01 0.57E-02 0.1 + 3 3 1 0.37E-05 0.38E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.486143380607 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.244985031 a.u. 33.8778 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ -0.00050 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70652 + Occ. 5 b2u --- Virt. 6 b1u 0.70770 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.486143380607 + Excitation energy = 1.244985030528 + Excited state energy = -127.241158350079 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.442 0.803 33.878 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.29E-01 0.10+100 0.1 + 2 2 0 0.57E-02 0.28E-01 0.1 + 3 3 1 0.68E-04 0.97E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.486143380607 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.189385206 a.u. 32.3648 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70698 + Occ. 5 b2u --- Virt. 6 b1u -0.70722 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.486143380607 + Excitation energy = 1.189385205613 + Excited state energy = -127.296758174994 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 13.3 + Time prior to 1st pass: 13.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5522958677 -1.29D+02 1.03D-02 8.00D-02 13.3 + d= 0,ls=0.0,diis 2 -128.5520554666 2.40D-04 6.74D-03 3.24D-02 13.4 + d= 0,ls=0.0,diis 3 -128.5537450138 -1.69D-03 2.31D-03 8.48D-03 13.4 + d= 0,ls=0.0,diis 4 -128.5543551002 -6.10D-04 8.68D-06 1.26D-07 13.5 + d= 0,ls=0.0,diis 5 -128.5543551091 -8.92D-09 9.96D-09 8.66D-14 13.5 + + + Total DFT energy = -128.554355109067 + One electron energy = -182.245771202898 + Coulomb energy = 65.757791044084 + Exchange-Corr. energy = -12.066374950253 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999353401 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.049074D+01 Symmetry=ag + MO Center= 5.4D-20, -4.2D-12, 5.4D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999290 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.280832D+00 Symmetry=ag + MO Center= 6.9D-17, -3.5D-10, 3.3D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.566494 5 Ne s 3 0.528850 5 Ne s + 1 -0.259744 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.394741D-01 Symmetry=b1u + MO Center= -5.3D-18, -8.9D-10, -8.6D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.800733 5 Ne pz 9 0.335309 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.394718D-01 Symmetry=b3u + MO Center= -2.4D-16, -8.9D-10, -1.6D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.800734 5 Ne px 7 0.335307 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.394695D-01 Symmetry=b2u + MO Center= 3.2D-21, 5.8D-10, 2.5D-22, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.800736 5 Ne py 8 0.335305 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.104517D-01 Symmetry=b1u + MO Center= 2.4D-18, -4.5D-10, 8.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074364 5 Ne pz 6 -0.790897 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.104588D-01 Symmetry=b3u + MO Center= 2.1D-15, -4.5D-10, -4.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074365 5 Ne px 4 -0.790895 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.104660D-01 Symmetry=b2u + MO Center= 7.9D-21, -2.3D-10, 7.5D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074366 5 Ne py 5 -0.790894 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.084813D+00 Symmetry=ag + MO Center= -1.9D-15, -3.4D-25, -8.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.616957 5 Ne s 2 -1.479843 5 Ne s + 10 -0.544030 5 Ne dxx 13 -0.544032 5 Ne dyy + 15 -0.544029 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.643996D+00 Symmetry=ag + MO Center= -9.5D-18, 4.3D-26, 3.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.643996D+00 Symmetry=b2g + MO Center= 2.9D-18, -7.6D-36, 2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.643998D+00 Symmetry=b3g + MO Center= 3.2D-27, 1.3D-09, 5.2D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.644000D+00 Symmetry=b1g + MO Center= -2.4D-18, 1.3D-09, -3.9D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.644000D+00 Symmetry=ag + MO Center= 5.0D-18, 4.4D-26, 3.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.780956D+00 Symmetry=ag + MO Center= -3.9D-18, -1.8D-25, -5.0D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.654713 5 Ne s 10 -1.417258 5 Ne dxx + 13 -1.417259 5 Ne dyy 15 -1.417258 5 Ne dzz + 1 -0.439329 5 Ne s 2 0.389789 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.229880 -1.614940 -1.614940 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.229874 -1.614937 -1.614937 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.229885 -1.614943 -1.614943 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.439 0.810 34.012 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.1 + 2 2 0 0.11E-01 0.37E-02 0.1 + 3 3 1 0.14E-05 0.40E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.554355109067 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.249930656 a.u. 34.0124 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00076 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70621 + Occ. 5 b2u --- Virt. 6 b1u 0.70800 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.554355109067 + Excitation energy = 1.249930655597 + Excited state energy = -127.304424453470 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.439 0.810 34.012 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 0.1 + 2 2 0 0.55E-02 0.30E-01 0.1 + 3 3 1 0.73E-04 0.87E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.554355109067 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.190539757 a.u. 32.3962 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70699 + Occ. 5 b2u --- Virt. 6 b1u -0.70722 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.554355109067 + Excitation energy = 1.190539756662 + Excited state energy = -127.363815352404 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 14.0 + Time prior to 1st pass: 14.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5747004642 -1.29D+02 1.02D-02 7.51D-02 14.1 + d= 0,ls=0.0,diis 2 -128.5743511806 3.49D-04 6.70D-03 3.33D-02 14.1 + d= 0,ls=0.0,diis 3 -128.5761619735 -1.81D-03 2.20D-03 7.73D-03 14.2 + d= 0,ls=0.0,diis 4 -128.5767181227 -5.56D-04 9.51D-06 1.30D-07 14.3 + d= 0,ls=0.0,diis 5 -128.5767181322 -9.53D-09 3.62D-07 2.09D-10 14.3 + + + Total DFT energy = -128.576718132228 + One electron energy = -182.244066117536 + Coulomb energy = 65.756150838840 + Exchange-Corr. energy = -12.088802853532 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999352535 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.049591D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999355 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.281662D+00 Symmetry=ag + MO Center= 7.3D-17, -2.2D-10, -6.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.567399 5 Ne s 3 0.527313 5 Ne s + 1 -0.259677 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.390921D-01 Symmetry=b1u + MO Center= 1.5D-17, -6.3D-10, 5.2D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.800563 5 Ne pz 9 0.335540 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.390898D-01 Symmetry=b3u + MO Center= -9.4D-17, -6.3D-10, -5.2D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.800565 5 Ne px 7 0.335538 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.390875D-01 Symmetry=b2u + MO Center= -1.4D-20, 2.1D-10, 7.0D-21, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.800566 5 Ne py 8 0.335535 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.098428D-01 Symmetry=b1u + MO Center= -1.2D-17, -2.5D-10, -1.0D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074292 5 Ne pz 6 -0.791069 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.098499D-01 Symmetry=b3u + MO Center= 9.5D-18, 1.1D-28, -1.3D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074293 5 Ne px 4 -0.791067 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.098570D-01 Symmetry=b2u + MO Center= 2.4D-26, 7.2D-12, 5.9D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074294 5 Ne py 5 -0.791066 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.086777D+00 Symmetry=ag + MO Center= 3.4D-17, -1.0D-25, 9.6D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.617239 5 Ne s 2 -1.479505 5 Ne s + 10 -0.544010 5 Ne dxx 13 -0.544011 5 Ne dyy + 15 -0.544009 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.644038D+00 Symmetry=ag + MO Center= 1.6D-17, -7.5D-27, 6.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.644038D+00 Symmetry=b2g + MO Center= -2.8D-18, 8.2D-38, 5.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.644040D+00 Symmetry=b3g + MO Center= 1.4D-28, 8.8D-10, -9.1D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.644042D+00 Symmetry=b1g + MO Center= 9.4D-21, 6.3D-10, -1.0D-29, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.644042D+00 Symmetry=ag + MO Center= -3.8D-17, -3.2D-25, 2.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.780334D+00 Symmetry=ag + MO Center= -4.2D-22, 6.3D-27, -1.0D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.654740 5 Ne s 10 -1.417266 5 Ne dxx + 13 -1.417266 5 Ne dyy 15 -1.417265 5 Ne dzz + 1 -0.439224 5 Ne s 2 0.389757 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.230410 -1.615205 -1.615205 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.230405 -1.615202 -1.615202 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.230416 -1.615208 -1.615208 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.439 0.810 33.985 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 0.1 + 2 2 0 0.11E-01 0.47E-02 0.1 + 3 3 1 0.92E-05 0.43E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.576718132228 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.248939753 a.u. 33.9854 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ -0.00060 ZZ 0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70640 + Occ. 5 b2u --- Virt. 6 b1u 0.70781 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.576718132228 + Excitation energy = 1.248939753449 + Excited state energy = -127.327778378779 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.439 0.810 33.985 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.30E-01 0.10+100 0.1 + 2 2 0 0.52E-02 0.29E-01 0.1 + 3 3 1 0.74E-04 0.75E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.576718132228 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.191500450 a.u. 32.4224 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70699 + Occ. 5 b2u --- Virt. 6 b1u -0.70722 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.576718132228 + Excitation energy = 1.191500450076 + Excited state energy = -127.385217682152 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 14.8 + Time prior to 1st pass: 14.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996024 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.5057567917 -1.29D+02 9.74D-03 9.53D-02 14.8 + d= 0,ls=0.0,diis 2 -128.5070337230 -1.28D-03 4.47D-03 1.63D-02 14.9 + d= 0,ls=0.0,diis 3 -128.5078998806 -8.66D-04 1.50D-03 3.65D-03 15.0 + d= 0,ls=0.0,diis 4 -128.5081517336 -2.52D-04 2.54D-05 1.35D-07 15.0 + d= 0,ls=0.0,diis 5 -128.5081517487 -1.52D-08 1.44D-06 3.41D-09 15.1 + + + Total DFT energy = -128.508151748725 + One electron energy = -182.241765108558 + Coulomb energy = 65.752304438273 + Exchange-Corr. energy = -12.018691078440 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999356393 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.064735D+01 Symmetry=ag + MO Center= -1.3D-19, 4.3D-15, 2.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999123 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.451034D+00 Symmetry=ag + MO Center= -5.8D-18, -4.9D-12, -4.3D-17, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.561554 5 Ne s 3 0.537130 5 Ne s + 1 -0.259893 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.010775D-01 Symmetry=b1u + MO Center= -9.8D-18, -6.0D-12, -5.4D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.801317 5 Ne pz 9 0.334516 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.010753D-01 Symmetry=b3u + MO Center= 1.7D-18, -6.3D-12, 3.3D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.801318 5 Ne px 7 0.334513 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.010730D-01 Symmetry=b2u + MO Center= 7.4D-18, 5.0D-12, -1.3D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801320 5 Ne py 8 0.334511 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.480702D-01 Symmetry=b1u + MO Center= 7.4D-18, -1.3D-11, 1.6D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.074612 5 Ne pz 6 -0.790305 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.480773D-01 Symmetry=b3u + MO Center= 7.7D-16, -1.3D-11, -2.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.074612 5 Ne px 4 -0.790304 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.480844D-01 Symmetry=b2u + MO Center= -4.9D-18, 1.5D-09, 1.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.074613 5 Ne py 5 -0.790302 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.225187D+00 Symmetry=ag + MO Center= -7.4D-16, -1.5D-09, -1.5D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.622429 5 Ne s 2 -1.480636 5 Ne s + 10 -0.547891 5 Ne dxx 13 -0.547893 5 Ne dyy + 15 -0.547890 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.797465D+00 Symmetry=ag + MO Center= -2.6D-17, 5.6D-12, 2.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.797465D+00 Symmetry=b2g + MO Center= 2.4D-18, -3.1D-27, -1.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.797467D+00 Symmetry=b3g + MO Center= 1.2D-20, 1.9D-11, 1.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.797469D+00 Symmetry=b1g + MO Center= -2.6D-18, 1.9D-11, 3.9D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.797469D+00 Symmetry=ag + MO Center= 2.0D-17, 7.8D-11, 2.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.936352D+00 Symmetry=ag + MO Center= -2.5D-17, -9.9D-11, -3.0D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.647644 5 Ne s 10 -1.415770 5 Ne dxx + 13 -1.415771 5 Ne dyy 15 -1.415770 5 Ne dzz + 1 -0.439626 5 Ne s 2 0.393902 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.229594 -1.614797 -1.614797 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.229589 -1.614794 -1.614794 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.229600 -1.614800 -1.614800 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213876 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.601 0.948 42.154 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.3 + 2 2 0 0.26E-01 0.59E-03 0.3 + 3 3 0 0.35E-02 0.56E-02 0.3 + 4 4 1 0.18E-08 0.38E-06 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.508151748725 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.254637676 a.u. 34.1404 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00046 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70657 + Occ. 5 b2u --- Virt. 6 b1u -0.70765 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.508151748725 + Excitation energy = 1.254637675932 + Excited state energy = -127.253514072793 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.601 0.948 42.154 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 0.3 + 2 2 0 0.40E-01 0.27E-01 0.3 + 3 3 0 0.30E-02 0.42E-03 0.3 + 4 4 1 0.89E-10 0.30E-06 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.508151748725 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.200216783 a.u. 32.6596 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70698 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.508151748725 + Excitation energy = 1.200216783169 + Excited state energy = -127.307934965556 + + + Task times cpu: 2.5s wall: 2.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 17.3 + Time prior to 1st pass: 17.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 17.3 + d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 17.4 + d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 17.4 + d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 17.5 + + + Total DFT energy = -129.252185111764 + One electron energy = -182.747701712509 + Coulomb energy = 66.339467518855 + Exchange-Corr. energy = -12.843950918110 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999404161 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000425 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581727 5 Ne s 3 0.487697 5 Ne s + 1 -0.257322 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u + MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u + MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.810660 5 Ne px 7 0.321710 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u + MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810662 5 Ne py 8 0.321707 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u + MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u + MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078515 5 Ne px 4 -0.780718 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u + MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078515 5 Ne py 5 -0.780716 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag + MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.680101 5 Ne s 2 -1.464381 5 Ne s + 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy + 15 -0.574745 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag + MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g + MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g + MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g + MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag + MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag + MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx + 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz + 1 -0.438181 5 Ne s 2 0.424258 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.17E-01 0.24E-03 0.1 + 3 3 0 0.44E-01 0.51E-02 0.1 + 4 4 1 0.79E-09 0.60E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70648 + Occ. 5 b2u --- Virt. 6 b1u -0.70773 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.329781100166 + Excited state energy = -127.922404011598 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.16E+00 0.14E-01 0.1 + 3 3 0 0.32E-01 0.67E-02 0.1 + 4 4 1 0.51E-09 0.35E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.289178954 a.u. 35.0804 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70693 + Occ. 5 b2u --- Virt. 6 b1u -0.70727 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.289178953516 + Excited state energy = -127.963006158248 + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 18.4 + Time prior to 1st pass: 18.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.4532163300 -1.29D+02 3.60D-03 7.83D-03 18.5 + d= 0,ls=0.0,diis 2 -129.4536928802 -4.77D-04 1.01D-03 1.87D-03 18.5 + d= 0,ls=0.0,diis 3 -129.4538158388 -1.23D-04 4.48D-05 1.81D-06 18.6 + d= 0,ls=0.0,diis 4 -129.4538159083 -6.95D-08 1.89D-06 5.08D-09 18.6 + + + Total DFT energy = -129.453815908332 + One electron energy = -182.763282372077 + Coulomb energy = 66.357484455518 + Exchange-Corr. energy = -13.048017991774 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999405870 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.283677D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000425 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-2.011958D+00 Symmetry=ag + MO Center= 2.9D-17, -7.7D-12, 3.7D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581937 5 Ne s 3 0.487238 5 Ne s + 1 -0.257312 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-9.312936D-01 Symmetry=b1u + MO Center= -2.6D-17, -7.3D-11, -8.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.810998 5 Ne pz 9 0.321243 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-9.312921D-01 Symmetry=b3u + MO Center= -3.1D-17, -7.3D-11, 4.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.811000 5 Ne px 7 0.321241 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-9.312907D-01 Symmetry=b2u + MO Center= -6.5D-18, 7.8D-12, 1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.811001 5 Ne py 8 0.321238 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.013858D+00 Symmetry=b1u + MO Center= 2.4D-17, -1.9D-10, 1.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078654 5 Ne pz 6 -0.780367 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.013865D+00 Symmetry=b3u + MO Center= 6.4D-17, -1.9D-10, -4.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078654 5 Ne px 4 -0.780365 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.013871D+00 Symmetry=b2u + MO Center= -7.0D-22, 1.1D-11, -3.7D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078655 5 Ne py 5 -0.780364 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.269309D+00 Symmetry=ag + MO Center= -4.9D-17, -3.0D-10, -1.4D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.679793 5 Ne s 2 -1.464356 5 Ne s + 10 -0.574538 5 Ne dxx 13 -0.574539 5 Ne dyy + 15 -0.574537 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.950201D+00 Symmetry=ag + MO Center= -2.4D-18, 1.9D-11, 2.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.950202D+00 Symmetry=b2g + MO Center= 1.8D-18, -1.2D-26, -1.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.950204D+00 Symmetry=b3g + MO Center= -1.4D-19, 2.6D-10, -1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.950205D+00 Symmetry=b1g + MO Center= 6.5D-18, 2.6D-10, -6.3D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.950206D+00 Symmetry=ag + MO Center= -1.5D-17, 2.6D-10, 5.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.271527D+00 Symmetry=ag + MO Center= 4.2D-18, 7.7D-12, 3.1D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599406 5 Ne s 10 -1.405105 5 Ne dxx + 13 -1.405106 5 Ne dyy 15 -1.405105 5 Ne dzz + 1 -0.438186 5 Ne s 2 0.424057 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.138206 -1.569103 -1.569103 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.138201 -1.569100 -1.569100 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.138212 -1.569106 -1.569106 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.931 1.014 52.930 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.16E-01 0.23E-03 0.1 + 3 3 0 0.46E-01 0.50E-02 0.1 + 4 4 1 0.87E-09 0.63E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.453815908332 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.331319991 a.u. 36.2271 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00053 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70647 + Occ. 5 b2u --- Virt. 6 b1u -0.70775 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.453815908332 + Excitation energy = 1.331319990960 + Excited state energy = -128.122495917373 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.931 1.014 52.930 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.16E+00 0.14E-01 0.1 + 3 3 0 0.32E-01 0.65E-02 0.1 + 4 4 1 0.41E-09 0.34E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.453815908332 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.290236893 a.u. 35.1091 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70693 + Occ. 5 b2u --- Virt. 6 b1u -0.70727 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.453815908332 + Excitation energy = 1.290236892689 + Excited state energy = -128.163579015644 + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 19.6 + Time prior to 1st pass: 19.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 19.7 + d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 19.7 + d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 19.8 + d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 19.8 + + + Total DFT energy = -129.252185111764 + One electron energy = -182.747701712509 + Coulomb energy = 66.339467518855 + Exchange-Corr. energy = -12.843950918110 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999404161 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000425 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581727 5 Ne s 3 0.487697 5 Ne s + 1 -0.257322 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u + MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u + MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.810660 5 Ne px 7 0.321710 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u + MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810662 5 Ne py 8 0.321707 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u + MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u + MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078515 5 Ne px 4 -0.780718 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u + MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078515 5 Ne py 5 -0.780716 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag + MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.680101 5 Ne s 2 -1.464381 5 Ne s + 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy + 15 -0.574745 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag + MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g + MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g + MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g + MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag + MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag + MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx + 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz + 1 -0.438181 5 Ne s 2 0.424258 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.17E-01 0.24E-03 0.1 + 3 3 0 0.44E-01 0.51E-02 0.1 + 4 4 1 0.79E-09 0.60E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70648 + Occ. 5 b2u --- Virt. 6 b1u -0.70773 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.329781100166 + Excited state energy = -127.922404011598 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.16E+00 0.15E-01 0.1 + 3 3 0 0.31E-01 0.64E-02 0.1 + 4 4 1 0.46E-09 0.32E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.287369881 a.u. 35.0311 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70694 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.287369880634 + Excited state energy = -127.964815231130 + + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 20.9 + Time prior to 1st pass: 20.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 20.9 + d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 21.0 + d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 21.0 + d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 21.1 + + + Total DFT energy = -129.252185111764 + One electron energy = -182.747701712509 + Coulomb energy = 66.339467518855 + Exchange-Corr. energy = -12.843950918110 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999404161 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000425 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581727 5 Ne s 3 0.487697 5 Ne s + 1 -0.257322 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u + MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u + MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.810660 5 Ne px 7 0.321710 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u + MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810662 5 Ne py 8 0.321707 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u + MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u + MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078515 5 Ne px 4 -0.780718 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u + MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078515 5 Ne py 5 -0.780716 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag + MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.680101 5 Ne s 2 -1.464381 5 Ne s + 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy + 15 -0.574745 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag + MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g + MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g + MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g + MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag + MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag + MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx + 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz + 1 -0.438181 5 Ne s 2 0.424258 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.17E-01 0.24E-03 0.1 + 3 3 0 0.44E-01 0.51E-02 0.1 + 4 4 1 0.79E-09 0.60E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70648 + Occ. 5 b2u --- Virt. 6 b1u -0.70773 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.329781100166 + Excited state energy = -127.922404011598 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.15E+00 0.15E-01 0.1 + 3 3 0 0.31E-01 0.63E-02 0.1 + 4 4 1 0.46E-09 0.32E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.287293702 a.u. 35.0291 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70694 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.287293701751 + Excited state energy = -127.964891410014 + + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 22.1 + Time prior to 1st pass: 22.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 22.2 + d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 22.3 + d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 22.3 + d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 22.4 + + + Total DFT energy = -129.252185111764 + One electron energy = -182.747701712509 + Coulomb energy = 66.339467518855 + Exchange-Corr. energy = -12.843950918110 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999404161 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000425 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581727 5 Ne s 3 0.487697 5 Ne s + 1 -0.257322 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u + MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u + MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.810660 5 Ne px 7 0.321710 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u + MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810662 5 Ne py 8 0.321707 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u + MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u + MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078515 5 Ne px 4 -0.780718 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u + MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078515 5 Ne py 5 -0.780716 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag + MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.680101 5 Ne s 2 -1.464381 5 Ne s + 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy + 15 -0.574745 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag + MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g + MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g + MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g + MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag + MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag + MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx + 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz + 1 -0.438181 5 Ne s 2 0.424258 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.17E-01 0.24E-03 0.1 + 3 3 0 0.44E-01 0.51E-02 0.1 + 4 4 1 0.79E-09 0.60E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70648 + Occ. 5 b2u --- Virt. 6 b1u -0.70773 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.329781100166 + Excited state energy = -127.922404011598 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.1 + 2 2 0 0.15E+00 0.15E-01 0.1 + 3 3 0 0.31E-01 0.62E-02 0.1 + 4 4 1 0.40E-09 0.32E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.286865938 a.u. 35.0174 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70694 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.286865938004 + Excited state energy = -127.965319173761 + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 23.4 + Time prior to 1st pass: 23.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.2516711135 -1.29D+02 3.34D-03 6.77D-03 23.4 + d= 0,ls=0.0,diis 2 -129.2520791091 -4.08D-04 9.44D-04 1.60D-03 23.5 + d= 0,ls=0.0,diis 3 -129.2521850549 -1.06D-04 4.31D-05 1.44D-06 23.5 + d= 0,ls=0.0,diis 4 -129.2521851118 -5.69D-08 1.54D-06 4.13D-09 23.6 + + + Total DFT energy = -129.252185111764 + One electron energy = -182.747701712509 + Coulomb energy = 66.339467518855 + Exchange-Corr. energy = -12.843950918110 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999404161 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.281762D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000425 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.992678D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581727 5 Ne s 3 0.487697 5 Ne s + 1 -0.257322 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-9.121265D-01 Symmetry=b1u + MO Center= 2.3D-17, -2.2D-11, 1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.810659 5 Ne pz 9 0.321712 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-9.121251D-01 Symmetry=b3u + MO Center= -7.3D-17, -2.8D-11, -1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.810660 5 Ne px 7 0.321710 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-9.121236D-01 Symmetry=b2u + MO Center= 8.3D-22, 7.1D-28, 2.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810662 5 Ne py 8 0.321707 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.031583D+00 Symmetry=b1u + MO Center= -1.6D-17, -1.1D-10, -2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078514 5 Ne pz 6 -0.780720 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.031589D+00 Symmetry=b3u + MO Center= 2.2D-26, 9.6D-28, 2.6D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078515 5 Ne px 4 -0.780718 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.031596D+00 Symmetry=b2u + MO Center= 7.8D-28, -3.4D-29, -2.3D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078515 5 Ne py 5 -0.780716 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.287426D+00 Symmetry=ag + MO Center= 1.8D-17, -1.8D-43, 1.4D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.680101 5 Ne s 2 -1.464381 5 Ne s + 10 -0.574746 5 Ne dxx 13 -0.574747 5 Ne dyy + 15 -0.574745 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.969359D+00 Symmetry=ag + MO Center= 4.7D-17, 1.1D-26, 5.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.969360D+00 Symmetry=b2g + MO Center= -7.3D-18, -1.2D-36, 1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.969361D+00 Symmetry=b3g + MO Center= -4.7D-27, 1.3D-10, -3.8D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.969363D+00 Symmetry=b1g + MO Center= -1.1D-19, 2.8D-11, -5.3D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.969364D+00 Symmetry=ag + MO Center= 8.2D-18, 4.9D-26, -4.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.290230D+00 Symmetry=ag + MO Center= -1.2D-20, 1.0D-25, -1.4D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599002 5 Ne s 10 -1.405021 5 Ne dxx + 13 -1.405022 5 Ne dyy 15 -1.405021 5 Ne dzz + 1 -0.438181 5 Ne s 2 0.424258 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.140944 -1.570472 -1.570472 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.140938 -1.570469 -1.570469 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.140949 -1.570475 -1.570475 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.17E-01 0.24E-03 0.1 + 3 3 0 0.44E-01 0.51E-02 0.1 + 4 4 1 0.79E-09 0.60E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.329781100 a.u. 36.1852 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70648 + Occ. 5 b2u --- Virt. 6 b1u -0.70773 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.329781100166 + Excited state energy = -127.922404011598 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.891 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.15E+00 0.15E-01 0.1 + 3 3 0 0.31E-01 0.63E-02 0.1 + 4 4 1 0.44E-09 0.32E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.252185111764 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.287205963 a.u. 35.0267 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70694 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.252185111764 + Excitation energy = 1.287205962973 + Excited state energy = -127.964979148792 + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 24.6 + Time prior to 1st pass: 24.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.2480843390 -1.29D+02 3.31D-03 6.64D-03 24.6 + d= 0,ls=0.0,diis 2 -129.2484835184 -3.99D-04 9.35D-04 1.57D-03 24.7 + d= 0,ls=0.0,diis 3 -129.2485872559 -1.04D-04 4.28D-05 1.40D-06 24.7 + d= 0,ls=0.0,diis 4 -129.2485873112 -5.54D-08 1.50D-06 4.09D-09 24.8 + + + Total DFT energy = -129.248587311231 + One electron energy = -182.745614582019 + Coulomb energy = 66.337056538496 + Exchange-Corr. energy = -12.840029267708 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999403933 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.281754D+01 Symmetry=ag + MO Center= -8.4D-20, 1.1D-13, -1.3D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000425 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.992419D+00 Symmetry=ag + MO Center= 4.6D-17, 6.0D-11, 2.2D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581694 5 Ne s 3 0.487772 5 Ne s + 1 -0.257323 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-9.118819D-01 Symmetry=b1u + MO Center= 1.4D-17, -2.5D-11, -1.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.810614 5 Ne pz 9 0.321774 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-9.118805D-01 Symmetry=b3u + MO Center= -4.9D-17, -2.6D-11, -2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.810615 5 Ne px 7 0.321772 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-9.118791D-01 Symmetry=b2u + MO Center= 2.0D-17, -3.5D-11, -3.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810617 5 Ne py 8 0.321770 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.031649D+00 Symmetry=b1u + MO Center= -2.5D-33, 2.3D-27, -1.6D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078495 5 Ne pz 6 -0.780767 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.031656D+00 Symmetry=b3u + MO Center= 1.2D-16, -1.1D-10, 2.8D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078496 5 Ne px 4 -0.780765 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.031663D+00 Symmetry=b2u + MO Center= 1.1D-22, 5.5D-12, -9.4D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078497 5 Ne py 5 -0.780763 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.287507D+00 Symmetry=ag + MO Center= -1.1D-16, -2.2D-10, 1.0D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.680139 5 Ne s 2 -1.464387 5 Ne s + 10 -0.574773 5 Ne dxx 13 -0.574774 5 Ne dyy + 15 -0.574772 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.969601D+00 Symmetry=ag + MO Center= 4.0D-19, 1.2D-11, 6.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.969601D+00 Symmetry=b2g + MO Center= -1.4D-17, -4.5D-36, 1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.969603D+00 Symmetry=b3g + MO Center= 1.4D-26, 2.5D-11, 3.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.969605D+00 Symmetry=b1g + MO Center= -2.0D-17, 1.3D-10, 3.9D-26, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.969605D+00 Symmetry=ag + MO Center= -9.0D-18, 1.7D-10, -3.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.290401D+00 Symmetry=ag + MO Center= 6.3D-18, 5.0D-12, 1.1D-20, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.598949 5 Ne s 10 -1.405010 5 Ne dxx + 13 -1.405011 5 Ne dyy 15 -1.405010 5 Ne dzz + 1 -0.438179 5 Ne s 2 0.424284 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.141312 -1.570656 -1.570656 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.141307 -1.570653 -1.570653 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.141318 -1.570659 -1.570659 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.886 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.17E-01 0.24E-03 0.1 + 3 3 0 0.44E-01 0.51E-02 0.1 + 4 4 1 0.54E-09 0.59E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.248587311231 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.329590500 a.u. 36.1800 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70649 + Occ. 5 b2u --- Virt. 6 b1u -0.70773 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.248587311231 + Excitation energy = 1.329590500463 + Excited state energy = -127.918996810768 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.032 52.886 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.16E+00 0.15E-01 0.1 + 3 3 0 0.32E-01 0.64E-02 0.1 + 4 4 1 0.51E-09 0.33E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.248587311231 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.287298978 a.u. 35.0292 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70694 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.248587311231 + Excitation energy = 1.287298977501 + Excited state energy = -127.961288333729 + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 25.7 + Time prior to 1st pass: 25.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9884868478 -1.29D+02 2.59D-03 3.65D-03 25.9 + d= 0,ls=0.0,diis 2 -128.9887251543 -2.38D-04 7.05D-04 9.25D-04 26.1 + d= 0,ls=0.0,diis 3 -128.9886295579 9.56D-05 4.29D-05 1.66D-06 26.2 + d= 0,ls=0.0,diis 4 -128.9886296439 -8.60D-08 4.47D-06 1.89D-08 26.4 + + + Total DFT energy = -128.988629643903 + One electron energy = -182.702287437598 + Coulomb energy = 66.286621062495 + Exchange-Corr. energy = -12.572963268801 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999399614 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.278817D+01 Symmetry=ag + MO Center= -1.5D-20, -9.7D-14, -2.7D-21, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000344 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.979114D+00 Symmetry=ag + MO Center= -8.0D-18, -3.0D-11, -6.0D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580664 5 Ne s 3 0.489206 5 Ne s + 1 -0.257377 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-8.993016D-01 Symmetry=b1u + MO Center= -2.0D-18, 6.4D-11, 6.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.809755 5 Ne pz 9 0.322959 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-8.993001D-01 Symmetry=b3u + MO Center= 1.0D-17, 6.4D-11, -3.4D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.809757 5 Ne px 7 0.322957 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-8.992987D-01 Symmetry=b2u + MO Center= -2.3D-21, 3.9D-11, 7.9D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.809759 5 Ne py 8 0.322955 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.042040D+00 Symmetry=b1u + MO Center= -8.6D-35, -5.9D-27, 1.8D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078141 5 Ne pz 6 -0.781657 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.042047D+00 Symmetry=b3u + MO Center= -3.8D-20, 2.9D-27, -2.0D-34, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078142 5 Ne px 4 -0.781655 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.042054D+00 Symmetry=b2u + MO Center= 3.4D-27, -9.5D-12, 3.3D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078143 5 Ne py 5 -0.781653 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.295478D+00 Symmetry=ag + MO Center= 3.0D-19, 2.7D-28, 1.8D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.682108 5 Ne s 2 -1.464398 5 Ne s + 10 -0.576021 5 Ne dxx 13 -0.576022 5 Ne dyy + 15 -0.576020 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.981800D+00 Symmetry=ag + MO Center= -3.0D-18, 1.3D-27, -9.1D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.981800D+00 Symmetry=b2g + MO Center= 2.0D-18, -1.0D-27, 3.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.981802D+00 Symmetry=b3g + MO Center= -3.5D-20, -6.4D-11, 3.6D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.981804D+00 Symmetry=b1g + MO Center= 2.1D-19, -6.4D-11, 1.8D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.981804D+00 Symmetry=ag + MO Center= 4.2D-19, 6.5D-26, -9.4D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.303641D+00 Symmetry=ag + MO Center= 2.3D-20, -4.4D-25, -1.9D-20, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.596649 5 Ne s 10 -1.404501 5 Ne dxx + 13 -1.404502 5 Ne dyy 15 -1.404501 5 Ne dzz + 1 -0.438331 5 Ne s 2 0.425654 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.148618 -1.574309 -1.574309 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.148613 -1.574306 -1.574306 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.148624 -1.574312 -1.574312 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.899 1.042 52.827 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.2 + 2 2 0 0.24E-01 0.39E-03 0.3 + 3 3 0 0.34E-01 0.61E-02 0.3 + 4 4 1 0.11E-08 0.36E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.988629643903 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.327157849 a.u. 36.1138 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00043 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70659 + Occ. 5 b2u --- Virt. 6 b1u -0.70762 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.988629643903 + Excitation energy = 1.327157848532 + Excited state energy = -127.661471795371 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.899 1.042 52.827 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.15E+00 0.77E-02 0.3 + 3 3 0 0.41E-01 0.85E-02 0.3 + 4 4 1 0.25E-08 0.54E-04 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.988629643903 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.294762013 a.u. 35.2323 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70689 + Occ. 5 b2u --- Virt. 6 b1u -0.70731 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.988629643903 + Excitation energy = 1.294762013468 + Excited state energy = -127.693867630436 + + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 28.5 + Time prior to 1st pass: 28.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9625428722 -1.29D+02 2.54D-03 3.46D-03 28.6 + d= 0,ls=0.0,diis 2 -128.9627720607 -2.29D-04 6.88D-04 8.88D-04 28.8 + d= 0,ls=0.0,diis 3 -128.9626221808 1.50D-04 4.53D-05 1.94D-06 28.9 + d= 0,ls=0.0,diis 4 -128.9626222917 -1.11D-07 5.58D-06 2.91D-08 29.1 + + + Total DFT energy = -128.962622291730 + One electron energy = -182.699829163174 + Coulomb energy = 66.283702891228 + Exchange-Corr. energy = -12.546496019783 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999399442 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.278518D+01 Symmetry=ag + MO Center= -2.2D-20, -2.0D-13, -3.0D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000327 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.978570D+00 Symmetry=ag + MO Center= -4.4D-18, -1.5D-10, -1.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580504 5 Ne s 3 0.489452 5 Ne s + 1 -0.257393 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-8.989849D-01 Symmetry=b1u + MO Center= 9.4D-36, 7.0D-34, 1.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.809720 5 Ne pz 9 0.323007 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-8.989834D-01 Symmetry=b3u + MO Center= -1.5D-17, 3.6D-11, -5.5D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.809722 5 Ne px 7 0.323005 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-8.989820D-01 Symmetry=b2u + MO Center= -6.8D-18, 1.0D-10, 3.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.809724 5 Ne py 8 0.323003 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.042338D+00 Symmetry=b1u + MO Center= 7.3D-34, 8.5D-34, -3.5D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078127 5 Ne pz 6 -0.781693 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.042345D+00 Symmetry=b3u + MO Center= -4.4D-17, 2.1D-10, -8.7D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078127 5 Ne px 4 -0.781691 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.042352D+00 Symmetry=b2u + MO Center= 9.9D-22, -1.4D-11, -1.2D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078128 5 Ne py 5 -0.781690 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.295202D+00 Symmetry=ag + MO Center= 4.4D-17, 4.4D-10, 1.5D-33, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.682326 5 Ne s 2 -1.464415 5 Ne s + 10 -0.576168 5 Ne dxx 13 -0.576170 5 Ne dyy + 15 -0.576167 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.982172D+00 Symmetry=ag + MO Center= 1.7D-17, -2.5D-11, 1.4D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.982173D+00 Symmetry=b2g + MO Center= 5.0D-27, 4.9D-27, 6.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.982174D+00 Symmetry=b3g + MO Center= 3.7D-27, -1.6D-27, -3.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.982176D+00 Symmetry=b1g + MO Center= 6.7D-18, -2.5D-10, -4.6D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.982176D+00 Symmetry=ag + MO Center= 3.0D-18, -3.5D-10, -1.4D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.304161D+00 Symmetry=ag + MO Center= 2.9D-19, -1.0D-11, 9.4D-35, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.596377 5 Ne s 10 -1.404441 5 Ne dxx + 13 -1.404442 5 Ne dyy 15 -1.404441 5 Ne dzz + 1 -0.438360 5 Ne s 2 0.425815 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.149013 -1.574507 -1.574507 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.149008 -1.574504 -1.574504 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.149019 -1.574509 -1.574509 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.899 1.042 52.826 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.2 + 2 2 0 0.26E-01 0.41E-03 0.2 + 3 3 0 0.33E-01 0.63E-02 0.3 + 4 4 1 0.99E-09 0.33E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.962622291730 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.327129219 a.u. 36.1130 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00042 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70660 + Occ. 5 b2u --- Virt. 6 b1u -0.70761 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.962622291730 + Excitation energy = 1.327129219334 + Excited state energy = -127.635493072396 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.899 1.042 52.826 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.2 + 2 2 0 0.14E+00 0.63E-02 0.2 + 3 3 0 0.44E-01 0.88E-02 0.2 + 4 4 1 0.35E-08 0.62E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.962622291730 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.296911589 a.u. 35.2908 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70687 + Occ. 5 b2u --- Virt. 6 b1u -0.70733 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.962622291730 + Excitation energy = 1.296911588631 + Excited state energy = -127.665710703099 + + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 31.2 + Time prior to 1st pass: 31.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8900790669 -1.29D+02 1.66D-03 1.45D-03 31.2 + d= 0,ls=0.0,diis 2 -128.8901693119 -9.02D-05 4.55D-04 3.68D-04 31.3 + d= 0,ls=0.0,diis 3 -128.8901937900 -2.45D-05 3.07D-05 3.41D-07 31.4 + d= 0,ls=0.0,diis 4 -128.8901938069 -1.69D-08 5.50D-07 2.09D-10 31.4 + + + Total DFT energy = -128.890193806883 + One electron energy = -182.644271394322 + Coulomb energy = 66.219724209339 + Exchange-Corr. energy = -12.465646621900 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999392985 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.278074D+01 Symmetry=ag + MO Center= 3.6D-21, -1.1D-13, -1.1D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000337 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.968979D+00 Symmetry=ag + MO Center= -6.3D-19, -6.1D-12, -5.2D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580156 5 Ne s 3 0.490924 5 Ne s + 1 -0.257487 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-8.901090D-01 Symmetry=b1u + MO Center= -5.8D-19, 1.2D-10, 2.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.808449 5 Ne pz 9 0.324758 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-8.901075D-01 Symmetry=b3u + MO Center= 4.8D-19, -2.2D-30, 1.0D-30, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.808451 5 Ne px 7 0.324756 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-8.901061D-01 Symmetry=b2u + MO Center= 8.9D-18, -4.5D-12, -1.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.808453 5 Ne py 8 0.324754 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.043488D+00 Symmetry=b1u + MO Center= -9.5D-35, 1.6D-26, -9.6D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077601 5 Ne pz 6 -0.783007 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.043495D+00 Symmetry=b3u + MO Center= -8.8D-17, 3.0D-10, -8.6D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077601 5 Ne px 4 -0.783006 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.043502D+00 Symmetry=b2u + MO Center= -6.8D-22, -1.9D-11, 5.5D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077602 5 Ne py 5 -0.783004 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.302163D+00 Symmetry=ag + MO Center= 8.8D-17, 5.1D-10, -3.8D-19, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.682731 5 Ne s 2 -1.464503 5 Ne s + 10 -0.576473 5 Ne dxx 13 -0.576474 5 Ne dyy + 15 -0.576472 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.991947D+00 Symmetry=ag + MO Center= -1.8D-18, -3.1D-11, -1.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 Ne dzz 10 -0.707103 5 Ne dxx + 13 -0.258821 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.991947D+00 Symmetry=b2g + MO Center= 5.8D-19, -2.2D-35, 8.6D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.991949D+00 Symmetry=b3g + MO Center= -1.5D-27, -1.2D-10, 1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.991951D+00 Symmetry=b1g + MO Center= -8.9D-18, -3.0D-10, -8.4D-28, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.991951D+00 Symmetry=ag + MO Center= 2.3D-19, -4.3D-10, -3.2D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707110 5 Ne dxx + 15 -0.258817 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.309816D+00 Symmetry=ag + MO Center= 1.5D-18, -1.2D-11, -1.4D-20, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.595681 5 Ne s 10 -1.404321 5 Ne dxx + 13 -1.404321 5 Ne dyy 15 -1.404320 5 Ne dzz + 1 -0.438282 5 Ne s 2 0.425985 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.158953 -1.579477 -1.579477 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.158948 -1.579474 -1.579474 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.158959 -1.579480 -1.579480 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.890 1.043 52.616 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.1 + 2 2 0 0.46E-01 0.10E-02 0.1 + 3 3 0 0.25E-01 0.81E-02 0.1 + 4 4 1 0.84E-08 0.19E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.890193806883 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.319045438 a.u. 35.8931 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00031 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70674 + Occ. 5 b2u --- Virt. 6 b1u 0.70748 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.890193806883 + Excitation energy = 1.319045438466 + Excited state energy = -127.571148368417 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.890 1.043 52.616 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.1 + 2 2 0 0.15E+00 0.15E-01 0.1 + 3 3 0 0.31E-01 0.64E-02 0.1 + 4 4 1 0.87E-09 0.31E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.890193806883 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.275307036 a.u. 34.7029 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70694 + Occ. 5 b2u --- Virt. 6 b1u -0.70725 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.890193806883 + Excitation energy = 1.275307035539 + Excited state energy = -127.614886771344 + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 32.5 + Time prior to 1st pass: 32.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.2454247589 -1.29D+02 3.24D-03 6.45D-03 32.6 + d= 0,ls=0.0,diis 2 -129.2458097527 -3.85D-04 9.20D-04 1.52D-03 32.6 + d= 0,ls=0.0,diis 3 -129.2459101121 -1.00D-04 4.17D-05 1.29D-06 32.7 + d= 0,ls=0.0,diis 4 -129.2459101639 -5.17D-08 1.46D-06 4.17D-09 32.7 + + + Total DFT energy = -129.245910163854 + One electron energy = -182.742374318562 + Coulomb energy = 66.333322168992 + Exchange-Corr. energy = -12.836858014285 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999403573 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.281833D+01 Symmetry=ag + MO Center= -1.5D-19, 9.8D-14, -2.2D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000428 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.992210D+00 Symmetry=ag + MO Center= 5.6D-17, 6.0D-11, 1.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.581633 5 Ne s 3 0.487976 5 Ne s + 1 -0.257331 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-9.117244D-01 Symmetry=b1u + MO Center= -1.4D-35, 9.0D-34, -2.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.810542 5 Ne pz 9 0.321873 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-9.117229D-01 Symmetry=b3u + MO Center= -5.9D-17, -1.6D-32, -3.8D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.810544 5 Ne px 7 0.321871 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-9.117215D-01 Symmetry=b2u + MO Center= -1.8D-26, -6.8D-11, 2.9D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810545 5 Ne py 8 0.321869 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.031453D+00 Symmetry=b1u + MO Center= -6.8D-18, -1.1D-10, -9.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078466 5 Ne pz 6 -0.780841 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.031460D+00 Symmetry=b3u + MO Center= 3.1D-16, -1.1D-10, 1.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078467 5 Ne px 4 -0.780839 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.031467D+00 Symmetry=b2u + MO Center= -2.2D-22, 7.0D-12, -1.4D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078467 5 Ne py 5 -0.780837 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.287277D+00 Symmetry=ag + MO Center= -2.8D-16, -1.7D-26, 8.9D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.680180 5 Ne s 2 -1.464405 5 Ne s + 10 -0.574809 5 Ne dxx 13 -0.574810 5 Ne dyy + 15 -0.574808 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.969846D+00 Symmetry=ag + MO Center= -2.1D-17, -6.6D-27, 3.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.969846D+00 Symmetry=b2g + MO Center= 6.8D-18, 9.5D-28, -1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.969848D+00 Symmetry=b3g + MO Center= -2.3D-21, 1.1D-10, -2.6D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.969850D+00 Symmetry=b1g + MO Center= -7.2D-19, 1.1D-10, 5.0D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.969850D+00 Symmetry=ag + MO Center= -5.6D-18, -5.4D-26, 1.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.290425D+00 Symmetry=ag + MO Center= 3.9D-18, 1.7D-27, 5.6D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.598868 5 Ne s 10 -1.404996 5 Ne dxx + 13 -1.404996 5 Ne dyy 15 -1.404995 5 Ne dzz + 1 -0.438168 5 Ne s 2 0.424305 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.141907 -1.570954 -1.570954 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.141902 -1.570951 -1.570951 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.141913 -1.570956 -1.570956 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.031 52.876 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.17E-01 0.24E-03 0.1 + 3 3 0 0.44E-01 0.51E-02 0.1 + 4 4 1 0.78E-09 0.59E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.245910163854 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.329216402 a.u. 36.1698 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70649 + Occ. 5 b2u --- Virt. 6 b1u -0.70773 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.245910163854 + Excitation energy = 1.329216401967 + Excited state energy = -127.916693761887 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.912 1.031 52.876 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.16E+00 0.14E-01 0.1 + 3 3 0 0.32E-01 0.67E-02 0.1 + 4 4 1 0.53E-09 0.35E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.245910163854 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.288513037 a.u. 35.0622 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70693 + Occ. 5 b2u --- Virt. 6 b1u -0.70727 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.245910163854 + Excitation energy = 1.288513037494 + Excited state energy = -127.957397126360 + + + Task times cpu: 1.0s wall: 1.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 33.6 + Time prior to 1st pass: 33.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8924526088 -1.29D+02 2.11D-03 2.39D-03 33.7 + d= 0,ls=0.0,diis 2 -128.8925846741 -1.32D-04 4.82D-04 3.51D-04 33.7 + d= 0,ls=0.0,diis 3 -128.8926059740 -2.13D-05 8.07D-05 5.67D-06 33.8 + d= 0,ls=0.0,diis 4 -128.8926064189 -4.45D-07 1.14D-06 3.53D-09 33.8 + + + Total DFT energy = -128.892606418864 + One electron energy = -182.646997925410 + Coulomb energy = 66.223128041391 + Exchange-Corr. energy = -12.468736534845 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999393596 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.276900D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000423 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.980521D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580485 5 Ne s 3 0.487074 5 Ne s + 1 -0.256979 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-8.962529D-01 Symmetry=b1u + MO Center= -5.0D-19, -3.7D-11, 3.3D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.808565 5 Ne pz 9 0.324599 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-8.962515D-01 Symmetry=b3u + MO Center= -1.3D-28, 1.3D-29, -2.0D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.808567 5 Ne px 7 0.324597 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-8.962500D-01 Symmetry=b2u + MO Center= 6.1D-18, 4.2D-11, 6.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.808569 5 Ne py 8 0.324594 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.050365D+00 Symmetry=b1u + MO Center= 1.6D-34, 1.2D-26, -5.9D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077649 5 Ne pz 6 -0.782888 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.050372D+00 Symmetry=b3u + MO Center= 7.7D-17, -1.4D-10, 6.4D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077649 5 Ne px 4 -0.782886 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.050379D+00 Symmetry=b2u + MO Center= -1.5D-24, -4.1D-25, 2.7D-29, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077650 5 Ne py 5 -0.782884 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.300450D+00 Symmetry=ag + MO Center= -7.3D-17, -2.9D-10, 2.7D-19, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.679469 5 Ne s 2 -1.464785 5 Ne s + 10 -0.574570 5 Ne dxx 13 -0.574571 5 Ne dyy + 15 -0.574569 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.977245D+00 Symmetry=ag + MO Center= -2.2D-18, 1.6D-11, -3.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707107 5 Ne dxx + 13 -0.258816 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.977245D+00 Symmetry=b2g + MO Center= 4.9D-19, 6.9D-28, -6.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.977247D+00 Symmetry=b3g + MO Center= 1.0D-20, 3.7D-11, -6.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.977249D+00 Symmetry=b1g + MO Center= -6.1D-18, 1.4D-10, 1.4D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.977249D+00 Symmetry=ag + MO Center= 1.4D-19, 2.3D-10, 1.4D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258822 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.305813D+00 Symmetry=ag + MO Center= -1.7D-18, 5.8D-12, -2.3D-20, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.599770 5 Ne s 10 -1.405085 5 Ne dxx + 13 -1.405086 5 Ne dyy 15 -1.405085 5 Ne dzz + 1 -0.438391 5 Ne s 2 0.424566 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.157619 -1.578809 -1.578809 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.157613 -1.578807 -1.578807 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.157624 -1.578812 -1.578812 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.896 1.050 52.970 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.16E-01 0.23E-03 0.1 + 3 3 0 0.42E-01 0.50E-02 0.1 + 4 4 1 0.20E-08 0.52E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.892606418864 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.332098927 a.u. 36.2483 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00053 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70647 + Occ. 5 b2u --- Virt. 6 b1u -0.70775 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.892606418864 + Excitation energy = 1.332098926885 + Excited state energy = -127.560507491979 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.896 1.050 52.970 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.16E+00 0.13E-01 0.1 + 3 3 0 0.33E-01 0.69E-02 0.1 + 4 4 1 0.54E-09 0.35E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.892606418864 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.291266354 a.u. 35.1372 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70693 + Occ. 5 b2u --- Virt. 6 b1u -0.70727 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.892606418864 + Excitation energy = 1.291266353575 + Excited state energy = -127.601340065290 + + + Task times cpu: 1.4s wall: 1.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 35.0 + Time prior to 1st pass: 35.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8858421996 -1.29D+02 2.80D-03 3.69D-03 35.1 + d= 0,ls=0.0,diis 2 -128.8860877576 -2.46D-04 6.49D-04 7.23D-04 35.2 + d= 0,ls=0.0,diis 3 -128.8861318832 -4.41D-05 8.14D-05 4.24D-06 35.3 + d= 0,ls=0.0,diis 4 -128.8861322229 -3.40D-07 2.19D-06 3.79D-09 35.4 + + + Total DFT energy = -128.886132222929 + One electron energy = -182.686372478261 + Coulomb energy = 66.268240762330 + Exchange-Corr. energy = -12.468000506999 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999398248 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.275909D+01 Symmetry=ag + MO Center= 1.8D-20, -2.4D-15, -2.0D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000354 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.976764D+00 Symmetry=ag + MO Center= 1.0D-18, 1.3D-12, -2.1D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580841 5 Ne s 3 0.485325 5 Ne s + 1 -0.256918 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-8.933984D-01 Symmetry=b1u + MO Center= 9.1D-37, -7.9D-35, 1.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.809486 5 Ne pz 9 0.323330 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-8.933970D-01 Symmetry=b3u + MO Center= -1.2D-18, -1.8D-34, -5.8D-37, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.809488 5 Ne px 7 0.323328 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-8.933955D-01 Symmetry=b2u + MO Center= 3.7D-19, -2.7D-12, 8.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.809489 5 Ne py 8 0.323326 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.056313D+00 Symmetry=b1u + MO Center= -2.0D-35, -2.5D-36, 2.4D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078030 5 Ne pz 6 -0.781936 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.056320D+00 Symmetry=b3u + MO Center= 8.8D-18, 6.2D-14, -3.3D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078031 5 Ne px 4 -0.781934 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.056327D+00 Symmetry=b2u + MO Center= -7.5D-18, -3.5D-12, 2.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078031 5 Ne py 5 -0.781932 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.307843D+00 Symmetry=ag + MO Center= -9.1D-18, 4.5D-12, -2.0D-28, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.678770 5 Ne s 2 -1.464730 5 Ne s + 10 -0.574099 5 Ne dxx 13 -0.574100 5 Ne dyy + 15 -0.574097 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.980207D+00 Symmetry=ag + MO Center= -1.0D-18, -1.4D-14, -1.7D-23, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707107 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.980208D+00 Symmetry=b2g + MO Center= 3.1D-27, 9.0D-27, 3.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.980210D+00 Symmetry=b3g + MO Center= 2.1D-26, 4.0D-27, -3.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.980211D+00 Symmetry=b1g + MO Center= 7.1D-18, -6.2D-14, -1.7D-23, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.980212D+00 Symmetry=ag + MO Center= 3.4D-19, -1.9D-13, -1.1D-23, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258822 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.312152D+00 Symmetry=ag + MO Center= 1.1D-18, 5.1D-13, 1.2D-30, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.600819 5 Ne s 10 -1.405272 5 Ne dxx + 13 -1.405273 5 Ne dyy 15 -1.405272 5 Ne dzz + 1 -0.438584 5 Ne s 2 0.424268 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.150306 -1.575153 -1.575153 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.150301 -1.575150 -1.575150 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.150312 -1.575156 -1.575156 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.893 1.056 53.054 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.16E-01 0.24E-03 0.2 + 3 3 0 0.40E-01 0.52E-02 0.2 + 4 4 1 0.26E-11 0.48E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.886132222929 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.335451454 a.u. 36.3395 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00052 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70649 + Occ. 5 b2u --- Virt. 6 b1u -0.70773 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.886132222929 + Excitation energy = 1.335451453683 + Excited state energy = -127.550680769247 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.893 1.056 53.054 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.2 + 2 2 0 0.15E+00 0.19E-01 0.2 + 3 3 0 0.28E-01 0.47E-02 0.2 + 4 4 1 0.13E-09 0.26E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.886132222929 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.287092052 a.u. 35.0236 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.886132222929 + Excitation energy = 1.287092052254 + Excited state energy = -127.599040170675 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 36.9 + Time prior to 1st pass: 36.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8544149635 -1.29D+02 2.79D-03 3.57D-03 37.0 + d= 0,ls=0.0,diis 2 -128.8546503569 -2.35D-04 6.24D-04 6.39D-04 37.1 + d= 0,ls=0.0,diis 3 -128.8546885606 -3.82D-05 9.31D-05 6.34D-06 37.2 + d= 0,ls=0.0,diis 4 -128.8546890834 -5.23D-07 2.02D-06 3.22D-09 37.3 + + + Total DFT energy = -128.854689083429 + One electron energy = -182.678445576032 + Coulomb energy = 66.259068687582 + Exchange-Corr. energy = -12.435312194979 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999397428 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.275152D+01 Symmetry=ag + MO Center= -1.3D-20, 1.6D-16, -4.8D-21, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000347 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.976158D+00 Symmetry=ag + MO Center= -3.4D-18, -6.8D-14, 1.5D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580848 5 Ne s 3 0.484680 5 Ne s + 1 -0.256849 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-8.921834D-01 Symmetry=b1u + MO Center= -2.1D-18, 5.1D-14, -1.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.809323 5 Ne pz 9 0.323555 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-8.921820D-01 Symmetry=b3u + MO Center= 4.3D-18, -1.2D-13, -8.0D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.809325 5 Ne px 7 0.323553 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-8.921805D-01 Symmetry=b2u + MO Center= -1.7D-17, 1.0D-12, -5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.809326 5 Ne py 8 0.323550 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 1.058332D+00 Symmetry=b1u + MO Center= -2.6D-17, 7.5D-14, -6.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077963 5 Ne pz 6 -0.782104 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 1.058338D+00 Symmetry=b3u + MO Center= -2.0D-17, 1.0D-13, -1.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077963 5 Ne px 4 -0.782102 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 1.058345D+00 Symmetry=b2u + MO Center= -5.7D-18, -4.7D-12, -1.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077964 5 Ne py 5 -0.782101 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.309675D+00 Symmetry=ag + MO Center= 1.0D-17, 3.8D-12, 6.1D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.678698 5 Ne s 2 -1.464712 5 Ne s + 10 -0.574044 5 Ne dxx 13 -0.574045 5 Ne dyy + 15 -0.574042 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.980149D+00 Symmetry=ag + MO Center= -2.0D-19, -1.8D-14, -4.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707107 5 Ne dxx + 13 -0.258816 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.980149D+00 Symmetry=b2g + MO Center= 2.8D-17, -3.5D-27, 1.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.980151D+00 Symmetry=b3g + MO Center= -2.3D-23, -1.3D-13, 7.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.980153D+00 Symmetry=b1g + MO Center= 2.2D-17, 1.8D-14, 2.1D-24, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.980153D+00 Symmetry=ag + MO Center= 1.0D-17, -3.0D-13, 3.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258822 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.313463D+00 Symmetry=ag + MO Center= -1.8D-18, 2.8D-13, 1.6D-18, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.601013 5 Ne s 10 -1.405292 5 Ne dxx + 13 -1.405292 5 Ne dyy 15 -1.405291 5 Ne dzz + 1 -0.438641 5 Ne s 2 0.424320 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.151496 -1.575748 -1.575748 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.151490 -1.575745 -1.575745 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.151501 -1.575751 -1.575751 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.892 1.058 53.076 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.15E-01 0.24E-03 0.2 + 3 3 0 0.39E-01 0.52E-02 0.2 + 4 4 1 0.50E-11 0.46E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.854689083429 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.336209167 a.u. 36.3601 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70649 + Occ. 5 b2u --- Virt. 6 b1u -0.70772 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.854689083429 + Excitation energy = 1.336209166531 + Excited state energy = -127.518479916899 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.892 1.058 53.076 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.2 + 2 2 0 0.15E+00 0.20E-01 0.2 + 3 3 0 0.27E-01 0.47E-02 0.2 + 4 4 1 0.12E-09 0.25E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.854689083429 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.287635630 a.u. 35.0384 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.854689083429 + Excitation energy = 1.287635629734 + Excited state energy = -127.567053453695 + + + Task times cpu: 1.8s wall: 1.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 38.8 + Time prior to 1st pass: 38.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9086769603 -1.29D+02 4.47D-03 5.45D-02 38.9 + d= 0,ls=0.0,diis 2 -128.9092021471 -5.25D-04 2.18D-03 2.19D-03 39.0 + d= 0,ls=0.0,diis 3 -128.9092369955 -3.48D-05 1.03D-03 1.71D-03 39.1 + d= 0,ls=0.0,diis 4 -128.9093588493 -1.22D-04 2.94D-06 2.66D-09 39.2 + d= 0,ls=0.0,diis 5 -128.9093588495 -2.25D-10 2.11D-07 7.80D-11 39.2 + + + Total DFT energy = -128.909358849484 + One electron energy = -182.449136569437 + Coulomb energy = 65.989993563977 + Exchange-Corr. energy = -12.450215844024 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999377086 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.095071D+01 Symmetry=ag + MO Center= 3.5D-20, 5.4D-13, 9.2D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999286 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.456275D+00 Symmetry=ag + MO Center= 2.0D-17, 2.0D-10, -4.4D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568960 5 Ne s 3 0.517328 5 Ne s + 1 -0.259000 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.681302D-01 Symmetry=b1u + MO Center= 3.2D-18, -6.2D-10, 1.4D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805344 5 Ne pz 9 0.329021 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.681280D-01 Symmetry=b3u + MO Center= -5.0D-17, -6.5D-10, 1.6D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.805345 5 Ne px 7 0.329019 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.681259D-01 Symmetry=b2u + MO Center= 5.0D-20, -2.4D-10, -3.5D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805347 5 Ne py 8 0.329017 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.356236D-01 Symmetry=b1u + MO Center= -7.0D-34, -5.6D-26, -3.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076307 5 Ne pz 6 -0.786201 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.356307D-01 Symmetry=b3u + MO Center= -2.4D-16, -1.6D-09, 1.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076307 5 Ne px 4 -0.786200 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.356379D-01 Symmetry=b2u + MO Center= 2.7D-20, 4.0D-11, 8.3D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076308 5 Ne py 5 -0.786198 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.099113D+00 Symmetry=ag + MO Center= 2.6D-16, 9.1D-27, 5.3D-20, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.625747 5 Ne s 2 -1.477447 5 Ne s + 10 -0.548097 5 Ne dxx 13 -0.548098 5 Ne dyy + 15 -0.548095 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.669693D+00 Symmetry=ag + MO Center= -1.3D-17, -2.6D-27, -9.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 Ne dzz 10 -0.707103 5 Ne dxx + 13 -0.258821 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.669693D+00 Symmetry=b2g + MO Center= -3.3D-18, 7.1D-29, -2.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.669695D+00 Symmetry=b3g + MO Center= 1.1D-19, 6.2D-10, 3.4D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.669697D+00 Symmetry=b1g + MO Center= -2.1D-18, 2.2D-09, -4.8D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.669697D+00 Symmetry=ag + MO Center= 1.4D-17, 2.7D-26, -8.4D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707110 5 Ne dxx + 15 -0.258817 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.854274D+00 Symmetry=ag + MO Center= 4.7D-18, 5.8D-26, -1.1D-19, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.648297 5 Ne s 10 -1.415684 5 Ne dxx + 13 -1.415684 5 Ne dyy 15 -1.415683 5 Ne dzz + 1 -0.439807 5 Ne s 2 0.395251 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.192246 -1.596123 -1.596123 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.192241 -1.596120 -1.596120 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.192252 -1.596126 -1.596126 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.568 0.836 38.198 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.12E-01 0.24E-03 0.2 + 3 3 0 0.99E-03 0.25E-02 0.2 + 4 4 1 0.10E-07 0.30E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.909358849484 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.280674243 a.u. 34.8489 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00107 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70584 + Occ. 5 b2u --- Virt. 6 b1u 0.70837 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.909358849484 + Excitation energy = 1.280674242788 + Excited state energy = -127.628684606695 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.568 0.836 38.198 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 0.2 + 2 2 0 0.20E-01 0.27E-01 0.2 + 3 3 0 0.76E-03 0.11E-03 0.2 + 4 4 1 0.21E-09 0.19E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.909358849484 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.227207827 a.u. 33.3940 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70697 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.909358849484 + Excitation energy = 1.227207826665 + Excited state energy = -127.682151022819 + + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 41.0 + Time prior to 1st pass: 41.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8090855420 -1.29D+02 2.69D-03 1.69D-02 41.0 + d= 0,ls=0.0,diis 2 -128.8092891635 -2.04D-04 9.73D-04 5.65D-04 41.1 + d= 0,ls=0.0,diis 3 -128.8093110506 -2.19D-05 4.02D-04 2.62D-04 41.2 + d= 0,ls=0.0,diis 4 -128.8093294671 -1.84D-05 5.33D-06 7.19D-09 41.2 + d= 0,ls=0.0,diis 5 -128.8093294679 -7.89D-10 3.70D-07 2.48D-10 41.3 + + + Total DFT energy = -128.809329467871 + One electron energy = -182.484005158478 + Coulomb energy = 66.032450452735 + Exchange-Corr. energy = -12.357774762128 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999377991 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.171344D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999786 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.651780D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573225 5 Ne s 3 0.509417 5 Ne s + 1 -0.258596 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.867994D-01 Symmetry=b1u + MO Center= 6.2D-18, -1.8D-10, -1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805514 5 Ne pz 9 0.328788 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.867976D-01 Symmetry=b3u + MO Center= 8.2D-17, -1.7D-10, -5.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.805516 5 Ne px 7 0.328786 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.867958D-01 Symmetry=b2u + MO Center= 4.8D-18, 2.9D-10, 9.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805517 5 Ne py 8 0.328783 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.262763D-01 Symmetry=b1u + MO Center= -9.9D-18, -7.2D-10, -1.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076378 5 Ne pz 6 -0.786027 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.262832D-01 Symmetry=b3u + MO Center= -2.4D-26, -4.7D-29, -4.8D-29, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076379 5 Ne px 4 -0.786025 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.262901D-01 Symmetry=b2u + MO Center= 1.0D-27, 2.8D-24, 1.8D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076379 5 Ne py 5 -0.786023 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.191774D+00 Symmetry=ag + MO Center= -6.4D-17, -1.6D-09, 1.1D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.652509 5 Ne s 2 -1.471929 5 Ne s + 10 -0.561626 5 Ne dxx 13 -0.561628 5 Ne dyy + 15 -0.561625 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.820240D+00 Symmetry=ag + MO Center= -2.2D-18, 8.4D-11, 5.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.820240D+00 Symmetry=b2g + MO Center= 3.6D-18, 1.8D-27, 5.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.820242D+00 Symmetry=b3g + MO Center= 1.3D-19, 9.0D-10, -9.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.820244D+00 Symmetry=b1g + MO Center= -4.1D-18, 1.7D-10, -9.0D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.820244D+00 Symmetry=ag + MO Center= -1.6D-17, 1.2D-09, -8.1D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.051740D+00 Symmetry=ag + MO Center= 1.7D-19, 2.0D-11, -3.7D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.623037 5 Ne s 10 -1.410362 5 Ne dxx + 13 -1.410362 5 Ne dyy 15 -1.410361 5 Ne dzz + 1 -0.438939 5 Ne s 2 0.409438 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.187334 -1.593667 -1.593667 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.187328 -1.593664 -1.593664 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.187339 -1.593670 -1.593670 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.687 0.926 43.894 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.1 + 2 2 0 0.34E-01 0.72E-03 0.1 + 3 3 0 0.32E-02 0.57E-02 0.1 + 4 4 1 0.37E-08 0.32E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.809329467871 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.286931753 a.u. 35.0192 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00044 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70659 + Occ. 5 b2u --- Virt. 6 b1u -0.70763 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.809329467871 + Excitation energy = 1.286931753378 + Excited state energy = -127.522397714492 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.687 0.926 43.894 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.1 + 2 2 0 0.75E-01 0.24E-01 0.1 + 3 3 0 0.67E-02 0.15E-02 0.1 + 4 4 1 0.65E-09 0.14E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.809329467871 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.236459201 a.u. 33.6458 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.809329467871 + Excitation energy = 1.236459200568 + Excited state energy = -127.572870267302 + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 42.5 + Time prior to 1st pass: 42.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9476256004 -1.29D+02 5.67D-03 5.90D-02 42.6 + d= 0,ls=0.0,diis 2 -128.9482231888 -5.98D-04 2.86D-03 3.94D-03 42.6 + d= 0,ls=0.0,diis 3 -128.9483025765 -7.94D-05 1.32D-03 2.81D-03 42.7 + d= 0,ls=0.0,diis 4 -128.9485032546 -2.01D-04 2.76D-06 2.26D-09 42.8 + d= 0,ls=0.0,diis 5 -128.9485032549 -2.48D-10 2.42D-07 9.96D-11 42.9 + + + Total DFT energy = -128.948503254857 + One electron energy = -182.419111088566 + Coulomb energy = 65.955772546355 + Exchange-Corr. energy = -12.485164712645 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999373270 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.097122D+01 Symmetry=ag + MO Center= -2.3D-20, 1.8D-12, -1.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999269 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.453453D+00 Symmetry=ag + MO Center= -8.3D-37, -1.5D-27, 2.1D-34, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568431 5 Ne s 3 0.521966 5 Ne s + 1 -0.259487 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.690474D-01 Symmetry=b1u + MO Center= -1.2D-17, -2.8D-10, 4.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.804598 5 Ne pz 9 0.330041 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.690453D-01 Symmetry=b3u + MO Center= -1.6D-17, -3.1D-10, 2.5D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.804600 5 Ne px 7 0.330039 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.690432D-01 Symmetry=b2u + MO Center= 4.2D-21, -8.7D-13, -4.8D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.804602 5 Ne py 8 0.330037 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.223102D-01 Symmetry=b1u + MO Center= 2.3D-33, 5.1D-26, 6.1D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075994 5 Ne pz 6 -0.786964 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.223173D-01 Symmetry=b3u + MO Center= -2.3D-16, -1.3D-09, -4.5D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075995 5 Ne px 4 -0.786962 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.223244D-01 Symmetry=b2u + MO Center= -7.4D-21, -9.7D-13, 2.7D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075996 5 Ne py 5 -0.786961 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.092067D+00 Symmetry=ag + MO Center= 2.5D-16, -3.3D-27, -5.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.629132 5 Ne s 2 -1.477262 5 Ne s + 10 -0.550091 5 Ne dxx 13 -0.550092 5 Ne dyy + 15 -0.550089 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.675867D+00 Symmetry=ag + MO Center= -3.1D-18, -3.4D-30, 2.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 Ne dzz 10 -0.707104 5 Ne dxx + 13 -0.258821 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.675867D+00 Symmetry=b2g + MO Center= 1.2D-17, 1.4D-27, 2.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.675869D+00 Symmetry=b3g + MO Center= -3.4D-20, 2.8D-10, -5.0D-28, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.675871D+00 Symmetry=b1g + MO Center= 6.3D-26, 1.6D-09, -5.3D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.675871D+00 Symmetry=ag + MO Center= -6.6D-18, 4.1D-29, 1.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707110 5 Ne dxx + 15 -0.258818 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.849191D+00 Symmetry=ag + MO Center= 1.2D-17, 7.4D-28, 4.1D-20, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.644025 5 Ne s 10 -1.414915 5 Ne dxx + 13 -1.414915 5 Ne dyy 15 -1.414914 5 Ne dzz + 1 -0.439562 5 Ne s 2 0.396703 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.198590 -1.599295 -1.599295 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.198584 -1.599292 -1.599292 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.198596 -1.599298 -1.599298 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.569 0.822 37.861 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.49E-01 0.15E-02 0.2 + 3 3 0 0.37E-03 0.40E-02 0.2 + 4 4 1 0.22E-07 0.43E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.948503254857 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.268236905 a.u. 34.5105 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00051 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70650 + Occ. 5 b2u --- Virt. 6 b1u -0.70771 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.948503254857 + Excitation energy = 1.268236904704 + Excited state energy = -127.680266350152 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.569 0.822 37.861 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.2 + 2 2 0 0.23E-01 0.25E-01 0.2 + 3 3 0 0.83E-03 0.16E-03 0.2 + 4 4 1 0.31E-09 0.22E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.948503254857 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.218742318 a.u. 33.1637 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.948503254857 + Excitation energy = 1.218742317681 + Excited state energy = -127.729760937176 + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 44.2 + Time prior to 1st pass: 44.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.1178593423 -1.29D+02 4.77D-03 5.16D-02 44.3 + d= 0,ls=0.0,diis 2 -129.1183627958 -5.03D-04 2.41D-03 2.80D-03 44.4 + d= 0,ls=0.0,diis 3 -129.1184217938 -5.90D-05 1.11D-03 1.97D-03 44.4 + d= 0,ls=0.0,diis 4 -129.1185628374 -1.41D-04 2.82D-06 1.84D-09 44.5 + d= 0,ls=0.0,diis 5 -129.1185628376 -1.84D-10 1.91D-07 6.43D-11 44.6 + + + Total DFT energy = -129.118562837576 + One electron energy = -182.435641114367 + Coulomb energy = 65.974768714488 + Exchange-Corr. energy = -12.657690437696 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999375300 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.097712D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999341 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.478825D+00 Symmetry=ag + MO Center= -1.3D-17, 2.7D-09, 1.2D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568973 5 Ne s 3 0.518105 5 Ne s + 1 -0.259042 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.898843D-01 Symmetry=b1u + MO Center= -3.4D-18, -3.5D-10, -6.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.804994 5 Ne pz 9 0.329500 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.898822D-01 Symmetry=b3u + MO Center= 3.2D-17, -3.5D-10, 8.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.804996 5 Ne px 7 0.329498 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.898801D-01 Symmetry=b2u + MO Center= -8.1D-20, -2.8D-09, 2.6D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.804997 5 Ne py 8 0.329495 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.130864D-01 Symmetry=b1u + MO Center= 4.5D-33, -1.6D-26, -6.3D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076160 5 Ne pz 6 -0.786559 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.130935D-01 Symmetry=b3u + MO Center= -1.0D-16, -1.8D-09, 2.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076161 5 Ne px 4 -0.786558 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.131007D-01 Symmetry=b2u + MO Center= -1.5D-20, 1.2D-10, 1.7D-26, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076162 5 Ne py 5 -0.786556 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.075213D+00 Symmetry=ag + MO Center= 8.2D-17, -8.9D-25, 6.1D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.626074 5 Ne s 2 -1.477426 5 Ne s + 10 -0.548286 5 Ne dxx 13 -0.548288 5 Ne dyy + 15 -0.548285 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.647964D+00 Symmetry=ag + MO Center= 1.8D-18, -1.9D-26, -6.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 Ne dzz 10 -0.707103 5 Ne dxx + 13 -0.258822 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.647964D+00 Symmetry=b2g + MO Center= 3.5D-18, 3.2D-28, -3.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.647966D+00 Symmetry=b3g + MO Center= -1.1D-19, 3.5D-10, 1.4D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.647967D+00 Symmetry=b1g + MO Center= -3.0D-25, 2.1D-09, -4.9D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.647968D+00 Symmetry=ag + MO Center= -7.6D-18, -5.4D-26, -1.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707111 5 Ne dxx + 15 -0.258816 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.830389D+00 Symmetry=ag + MO Center= 6.2D-18, 5.4D-27, -7.7D-20, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.647821 5 Ne s 10 -1.415611 5 Ne dxx + 13 -1.415612 5 Ne dyy 15 -1.415611 5 Ne dzz + 1 -0.439658 5 Ne s 2 0.395314 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.194940 -1.597470 -1.597470 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.194934 -1.597467 -1.597467 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.194946 -1.597473 -1.597473 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.590 0.813 38.177 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.11E-01 0.21E-03 0.2 + 3 3 0 0.10E-02 0.23E-02 0.2 + 4 4 1 0.22E-07 0.32E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.118562837576 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.279871892 a.u. 34.8271 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00117 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70573 + Occ. 5 b2u --- Virt. 6 b1u 0.70848 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.118562837576 + Excitation energy = 1.279871891850 + Excited state energy = -127.838690945726 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.590 0.813 38.177 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.2 + 2 2 0 0.24E-01 0.24E-01 0.2 + 3 3 0 0.84E-03 0.17E-03 0.2 + 4 4 1 0.89E-10 0.23E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.118562837576 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.232490395 a.u. 33.5378 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.118562837576 + Excitation energy = 1.232490394754 + Excited state energy = -127.886072442821 + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 45.9 + Time prior to 1st pass: 45.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9052186594 -1.29D+02 4.50D-03 5.46D-02 46.0 + d= 0,ls=0.0,diis 2 -128.9057430053 -5.24D-04 2.22D-03 2.28D-03 46.1 + d= 0,ls=0.0,diis 3 -128.9057805870 -3.76D-05 1.05D-03 1.75D-03 46.2 + d= 0,ls=0.0,diis 4 -128.9059058836 -1.25D-04 2.94D-06 2.60D-09 46.3 + d= 0,ls=0.0,diis 5 -128.9059058838 -2.22D-10 2.11D-07 7.77D-11 46.3 + + + Total DFT energy = -128.905905883846 + One electron energy = -182.447162473085 + Coulomb energy = 65.987734053401 + Exchange-Corr. energy = -12.446477464162 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999376865 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.095063D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999287 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.456028D+00 Symmetry=ag + MO Center= -1.9D-17, 2.4D-09, 1.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568935 5 Ne s 3 0.517391 5 Ne s + 1 -0.259002 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.678945D-01 Symmetry=b1u + MO Center= 5.9D-18, -3.0D-10, 8.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805300 5 Ne pz 9 0.329081 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.678923D-01 Symmetry=b3u + MO Center= 2.4D-17, 1.5D-29, -6.6D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.805302 5 Ne px 7 0.329078 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.678902D-01 Symmetry=b2u + MO Center= -2.5D-25, -2.5D-09, -3.4D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805304 5 Ne py 8 0.329076 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.356973D-01 Symmetry=b1u + MO Center= -1.9D-33, 9.6D-26, 3.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076288 5 Ne pz 6 -0.786246 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.357045D-01 Symmetry=b3u + MO Center= -5.0D-18, -6.2D-34, 3.4D-34, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076289 5 Ne px 4 -0.786244 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.357116D-01 Symmetry=b2u + MO Center= 1.3D-26, 1.1D-10, 1.4D-26, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076290 5 Ne py 5 -0.786242 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.099209D+00 Symmetry=ag + MO Center= -4.1D-33, 1.7D-24, -9.3D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.625798 5 Ne s 2 -1.477449 5 Ne s + 10 -0.548129 5 Ne dxx 13 -0.548130 5 Ne dyy + 15 -0.548128 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.669944D+00 Symmetry=ag + MO Center= 5.5D-26, -9.4D-26, -1.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 Ne dzz 10 -0.707103 5 Ne dxx + 13 -0.258821 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.669944D+00 Symmetry=b2g + MO Center= -5.9D-18, -3.9D-36, -3.0D-26, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.669946D+00 Symmetry=b3g + MO Center= -2.8D-37, 3.0D-10, -3.7D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.669948D+00 Symmetry=b1g + MO Center= -2.4D-36, -1.1D-28, -5.4D-30, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.669948D+00 Symmetry=ag + MO Center= 2.0D-34, 3.1D-25, 3.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707110 5 Ne dxx + 15 -0.258817 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.854453D+00 Symmetry=ag + MO Center= -5.3D-33, -1.1D-25, 1.6D-19, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.648234 5 Ne s 10 -1.415671 5 Ne dxx + 13 -1.415672 5 Ne dyy 15 -1.415671 5 Ne dzz + 1 -0.439804 5 Ne s 2 0.395282 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.192598 -1.596299 -1.596299 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.192592 -1.596296 -1.596296 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.192604 -1.596302 -1.596302 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.568 0.836 38.194 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.12E-01 0.24E-03 0.2 + 3 3 0 0.98E-03 0.25E-02 0.2 + 4 4 1 0.29E-07 0.30E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.905905883846 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.280509866 a.u. 34.8445 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00107 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70584 + Occ. 5 b2u --- Virt. 6 b1u 0.70837 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.905905883846 + Excitation energy = 1.280509866016 + Excited state energy = -127.625396017830 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.568 0.836 38.194 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 0.2 + 2 2 0 0.20E-01 0.27E-01 0.2 + 3 3 0 0.76E-03 0.11E-03 0.2 + 4 4 1 0.20E-09 0.19E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.905905883846 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.227164059 a.u. 33.3928 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70697 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.905905883846 + Excitation energy = 1.227164058787 + Excited state energy = -127.678741825059 + + + Task times cpu: 2.1s wall: 2.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 48.0 + Time prior to 1st pass: 48.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9079639383 -1.29D+02 4.07D-03 4.70D-02 48.2 + d= 0,ls=0.0,diis 2 -128.9083889614 -4.25D-04 2.20D-03 2.27D-03 48.3 + d= 0,ls=0.0,diis 3 -128.9085619364 -1.73D-04 1.05D-03 1.79D-03 48.5 + d= 0,ls=0.0,diis 4 -128.9086916096 -1.30D-04 1.65D-05 2.15D-07 48.7 + d= 0,ls=0.0,diis 5 -128.9086916327 -2.32D-08 2.15D-06 7.04D-09 48.8 + + + Total DFT energy = -128.908691632733 + One electron energy = -182.445598493136 + Coulomb energy = 65.986495934502 + Exchange-Corr. energy = -12.449589074099 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999375240 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.093399D+01 Symmetry=ag + MO Center= -3.0D-19, 6.0D-13, -2.8D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999388 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.451564D+00 Symmetry=ag + MO Center= 5.6D-17, 5.2D-10, -3.0D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570935 5 Ne s 3 0.514251 5 Ne s + 1 -0.258942 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.613377D-01 Symmetry=b1u + MO Center= 9.0D-18, -8.5D-11, 9.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.804982 5 Ne pz 9 0.329517 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.613356D-01 Symmetry=b3u + MO Center= -3.3D-17, -8.5D-11, -6.5D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.804983 5 Ne px 7 0.329514 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.613334D-01 Symmetry=b2u + MO Center= 3.5D-17, -3.7D-10, 7.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.804985 5 Ne py 8 0.329512 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.372069D-01 Symmetry=b1u + MO Center= -9.8D-19, -3.9D-10, -1.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076155 5 Ne pz 6 -0.786572 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.372140D-01 Symmetry=b3u + MO Center= -4.3D-17, -3.9D-10, 1.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076156 5 Ne px 4 -0.786570 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.372211D-01 Symmetry=b2u + MO Center= -6.5D-22, 2.6D-11, 4.9D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076156 5 Ne py 5 -0.786569 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.102831D+00 Symmetry=ag + MO Center= 3.7D-17, -8.2D-10, 1.3D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.627541 5 Ne s 2 -1.476538 5 Ne s + 10 -0.548690 5 Ne dxx 13 -0.548692 5 Ne dyy + 15 -0.548689 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.671455D+00 Symmetry=ag + MO Center= -7.6D-18, 4.3D-11, -1.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.671455D+00 Symmetry=b2g + MO Center= -8.2D-18, 5.4D-27, -6.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.671457D+00 Symmetry=b3g + MO Center= 2.2D-19, 4.7D-10, -7.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.671459D+00 Symmetry=b1g + MO Center= -3.5D-17, 4.7D-10, 2.1D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.671459D+00 Symmetry=ag + MO Center= -1.1D-17, 6.0D-10, -2.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.854562D+00 Symmetry=ag + MO Center= 2.3D-18, 4.4D-12, 2.4D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.647116 5 Ne s 10 -1.415452 5 Ne dxx + 13 -1.415452 5 Ne dyy 15 -1.415451 5 Ne dzz + 1 -0.439615 5 Ne s 2 0.395804 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.193362 -1.596681 -1.596681 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.193356 -1.596678 -1.596678 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.193368 -1.596684 -1.596684 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.561 0.837 38.056 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.18E-01 0.38E-03 0.3 + 3 3 0 0.69E-03 0.30E-02 0.3 + 4 4 1 0.47E-07 0.15E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.908691632733 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.278953478 a.u. 34.8021 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00085 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70609 + Occ. 5 b2u --- Virt. 6 b1u -0.70812 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.908691632733 + Excitation energy = 1.278953478336 + Excited state energy = -127.629738154397 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.561 0.837 38.056 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 0.3 + 2 2 0 0.24E-01 0.20E-01 0.3 + 3 3 0 0.99E-03 0.16E-03 0.3 + 4 4 1 0.29E-09 0.32E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.908691632733 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.239193369 a.u. 33.7202 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70693 + Occ. 5 b2u --- Virt. 6 b1u -0.70727 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.908691632733 + Excitation energy = 1.239193369257 + Excited state energy = -127.669498263476 + + + Task times cpu: 3.0s wall: 3.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 51.0 + Time prior to 1st pass: 51.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9137651062 -1.29D+02 4.24D-03 4.32D-02 51.2 + d= 0,ls=0.0,diis 2 -128.9141657877 -4.01D-04 2.30D-03 2.61D-03 51.4 + d= 0,ls=0.0,diis 3 -128.9143007586 -1.35D-04 1.07D-03 1.84D-03 51.5 + d= 0,ls=0.0,diis 4 -128.9144336017 -1.33D-04 1.32D-05 1.26D-07 51.7 + d= 0,ls=0.0,diis 5 -128.9144336155 -1.38D-08 1.96D-06 6.21D-09 51.8 + + + Total DFT energy = -128.914433615458 + One electron energy = -182.437559745865 + Coulomb energy = 65.977563182739 + Exchange-Corr. energy = -12.454437052332 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999374047 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.097683D+01 Symmetry=ag + MO Center= -1.1D-19, 4.0D-14, -1.5D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999451 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.461038D+00 Symmetry=ag + MO Center= 1.3D-17, -3.1D-11, -4.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.571068 5 Ne s 3 0.514587 5 Ne s + 1 -0.258950 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.669492D-01 Symmetry=b1u + MO Center= -9.5D-19, -1.4D-10, 2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.804749 5 Ne pz 9 0.329836 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.669471D-01 Symmetry=b3u + MO Center= 7.4D-17, -1.4D-10, -1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.804750 5 Ne px 7 0.329833 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.669450D-01 Symmetry=b2u + MO Center= -1.2D-17, 8.6D-11, 6.2D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.804752 5 Ne py 8 0.329831 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.403985D-01 Symmetry=b1u + MO Center= 1.4D-32, -6.3D-27, -7.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076057 5 Ne pz 6 -0.786810 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.404056D-01 Symmetry=b3u + MO Center= 9.2D-19, -1.9D-26, -2.3D-33, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076058 5 Ne px 4 -0.786809 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.404127D-01 Symmetry=b2u + MO Center= -8.0D-28, 6.4D-12, -1.1D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076059 5 Ne py 5 -0.786807 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.105565D+00 Symmetry=ag + MO Center= 4.0D-17, -6.6D-10, 4.3D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.629571 5 Ne s 2 -1.476212 5 Ne s + 10 -0.549764 5 Ne dxx 13 -0.549765 5 Ne dyy + 15 -0.549763 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.679175D+00 Symmetry=ag + MO Center= -7.6D-18, 4.0D-11, -1.5D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.679176D+00 Symmetry=b2g + MO Center= 9.5D-19, -5.1D-34, 1.8D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.679178D+00 Symmetry=b3g + MO Center= -6.5D-27, 1.4D-10, -3.9D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.679179D+00 Symmetry=b1g + MO Center= 1.4D-17, 1.4D-10, 6.3D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.679180D+00 Symmetry=ag + MO Center= -1.2D-16, 5.6D-10, 2.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.863276D+00 Symmetry=ag + MO Center= -5.4D-20, 3.9D-12, -1.9D-19, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645033 5 Ne s 10 -1.415035 5 Ne dxx + 13 -1.415036 5 Ne dyy 15 -1.415035 5 Ne dzz + 1 -0.439472 5 Ne s 2 0.396827 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.195054 -1.597527 -1.597527 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.195048 -1.597524 -1.597524 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.195059 -1.597530 -1.597530 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.567 0.840 38.296 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.20E-01 0.43E-03 0.3 + 3 3 0 0.64E-03 0.32E-02 0.3 + 4 4 1 0.13E-07 0.13E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.914433615458 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.278079458 a.u. 34.7783 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00078 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70618 + Occ. 5 b2u --- Virt. 6 b1u -0.70803 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.914433615458 + Excitation energy = 1.278079458379 + Excited state energy = -127.636354157079 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.567 0.840 38.296 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.30E-01 0.18E-01 0.3 + 3 3 0 0.13E-02 0.23E-03 0.3 + 4 4 1 0.43E-09 0.51E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.914433615458 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.240685241 a.u. 33.7608 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70692 + Occ. 5 b2u --- Virt. 6 b1u -0.70729 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.914433615458 + Excitation energy = 1.240685240824 + Excited state energy = -127.673748374635 + + + Task times cpu: 3.0s wall: 3.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 54.1 + Time prior to 1st pass: 54.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9196236320 -1.29D+02 2.49D-03 4.20D-02 54.2 + d= 0,ls=0.0,diis 2 -128.9200085178 -3.85D-04 3.43D-04 4.80D-05 54.4 + d= 0,ls=0.0,diis 3 -128.9201748414 -1.66D-04 1.93D-04 6.48D-05 54.6 + d= 0,ls=0.0,diis 4 -128.9201797451 -4.90D-06 1.89D-05 3.74D-07 54.7 + d= 0,ls=0.0,diis 5 -128.9201797845 -3.95D-08 2.68D-06 5.50D-09 54.9 + + + Total DFT energy = -128.920179784530 + One electron energy = -182.533090610317 + Coulomb energy = 66.086962632472 + Exchange-Corr. energy = -12.474051806686 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999384767 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.096300D+01 Symmetry=ag + MO Center= 7.1D-20, 6.6D-13, 1.7D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999401 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.465915D+00 Symmetry=ag + MO Center= -3.4D-17, 5.5D-10, -5.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572589 5 Ne s 3 0.509779 5 Ne s + 1 -0.258747 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.700311D-01 Symmetry=b1u + MO Center= -5.7D-18, -9.6D-11, 9.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.806844 5 Ne pz 9 0.326965 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.700290D-01 Symmetry=b3u + MO Center= 8.7D-17, -9.6D-11, -2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.806845 5 Ne px 7 0.326963 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.700269D-01 Symmetry=b2u + MO Center= 7.9D-19, -3.9D-10, 7.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.806847 5 Ne py 8 0.326960 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.488317D-01 Symmetry=b1u + MO Center= 9.1D-18, -4.3D-10, -4.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076933 5 Ne pz 6 -0.784662 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.488389D-01 Symmetry=b3u + MO Center= -1.3D-16, -4.3D-10, 1.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076934 5 Ne px 4 -0.784660 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.488460D-01 Symmetry=b2u + MO Center= -8.1D-22, 2.9D-11, 1.0D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076934 5 Ne py 5 -0.784658 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.111849D+00 Symmetry=ag + MO Center= 1.1D-16, -9.0D-10, 4.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.623813 5 Ne s 2 -1.476478 5 Ne s + 10 -0.546351 5 Ne dxx 13 -0.546353 5 Ne dyy + 15 -0.546350 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.672562D+00 Symmetry=ag + MO Center= -3.0D-18, 4.7D-11, -8.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.672562D+00 Symmetry=b2g + MO Center= -3.4D-18, 9.3D-27, 8.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.672564D+00 Symmetry=b3g + MO Center= 1.8D-28, 5.3D-10, -7.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.672566D+00 Symmetry=b1g + MO Center= -8.2D-19, 5.3D-10, -1.6D-29, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.672566D+00 Symmetry=ag + MO Center= -4.6D-17, 6.6D-10, -2.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.863973D+00 Symmetry=ag + MO Center= 1.1D-17, 4.9D-12, 1.4D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.651675 5 Ne s 10 -1.416351 5 Ne dxx + 13 -1.416351 5 Ne dyy 15 -1.416350 5 Ne dzz + 1 -0.439696 5 Ne s 2 0.393633 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.177758 -1.588879 -1.588879 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.177752 -1.588876 -1.588876 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.177764 -1.588882 -1.588882 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.570 0.849 38.609 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.24E-02 0.10E-03 0.3 + 3 3 0 0.22E-02 0.11E-02 0.3 + 4 4 1 0.11E-06 0.15E-06 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.920179784530 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.289716517 a.u. 35.0950 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00246 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70418 + Occ. 5 b2u --- Virt. 6 b1u 0.71002 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.920179784530 + Excitation energy = 1.289716517115 + Excited state energy = -127.630463267415 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.570 0.849 38.609 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.3 + 2 2 0 0.28E-01 0.19E-01 0.3 + 3 3 0 0.12E-02 0.21E-03 0.3 + 4 4 1 0.57E-09 0.48E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.920179784530 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.251542226 a.u. 34.0562 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70692 + Occ. 5 b2u --- Virt. 6 b1u -0.70728 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.920179784530 + Excitation energy = 1.251542225609 + Excited state energy = -127.668637558921 + + + Task times cpu: 3.0s wall: 3.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 57.1 + Time prior to 1st pass: 57.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9123776908 -1.29D+02 4.04D-03 3.69D-02 57.3 + d= 0,ls=0.0,diis 2 -128.9127397202 -3.62D-04 2.12D-03 2.33D-03 57.5 + d= 0,ls=0.0,diis 3 -128.9132177035 -4.78D-04 9.73D-04 1.52D-03 57.7 + d= 0,ls=0.0,diis 4 -128.9133289075 -1.11D-04 3.11D-05 5.82D-07 57.9 + d= 0,ls=0.0,diis 5 -128.9133289676 -6.01D-08 5.83D-06 4.86D-08 58.2 + + + Total DFT energy = -128.913328967642 + One electron energy = -182.435152793769 + Coulomb energy = 65.975336340792 + Exchange-Corr. energy = -12.453512514665 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999372729 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.110750D+01 Symmetry=ag + MO Center= 1.5D-19, 9.0D-13, -8.5D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999527 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.502344D+00 Symmetry=ag + MO Center= -2.4D-18, 7.4D-10, -1.1D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572321 5 Ne s 3 0.513194 5 Ne s + 1 -0.259021 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.929074D-01 Symmetry=b1u + MO Center= 1.1D-17, -1.9D-10, 1.6D-16, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.804497 5 Ne pz 9 0.330179 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.929053D-01 Symmetry=b3u + MO Center= 4.4D-18, -1.1D-27, -4.9D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.804499 5 Ne px 7 0.330177 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.929032D-01 Symmetry=b2u + MO Center= -2.3D-17, -4.9D-10, -3.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.804500 5 Ne py 8 0.330175 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.503757D-01 Symmetry=b1u + MO Center= -4.1D-18, -7.7D-10, -9.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075952 5 Ne pz 6 -0.787068 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.503828D-01 Symmetry=b3u + MO Center= 3.9D-16, -7.7D-10, -4.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075953 5 Ne px 4 -0.787066 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.503900D-01 Symmetry=b2u + MO Center= -4.8D-21, 4.4D-11, 9.6D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075953 5 Ne py 5 -0.787064 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.109484D+00 Symmetry=ag + MO Center= -3.8D-16, -1.6D-09, 9.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.641953 5 Ne s 2 -1.473950 5 Ne s + 10 -0.556179 5 Ne dxx 13 -0.556180 5 Ne dyy + 15 -0.556177 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.703533D+00 Symmetry=ag + MO Center= -1.2D-17, 8.9D-11, -8.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.703533D+00 Symmetry=b2g + MO Center= -6.9D-18, -8.8D-29, 4.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.703535D+00 Symmetry=b3g + MO Center= -1.8D-19, 9.6D-10, 3.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.703537D+00 Symmetry=b1g + MO Center= 2.3D-17, 7.7D-10, -1.3D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.703537D+00 Symmetry=ag + MO Center= 4.5D-18, 1.2D-09, 4.1D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.895060D+00 Symmetry=ag + MO Center= -8.5D-19, 1.5D-11, 8.0D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.632937 5 Ne s 10 -1.412526 5 Ne dxx + 13 -1.412526 5 Ne dyy 15 -1.412525 5 Ne dzz + 1 -0.439274 5 Ne s 2 0.403380 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.195963 -1.597982 -1.597982 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.195957 -1.597979 -1.597979 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.195969 -1.597985 -1.597985 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.593 0.850 39.274 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.16E-01 0.33E-03 0.3 + 3 3 0 0.81E-03 0.33E-02 0.3 + 4 4 1 0.69E-08 0.20E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.913328967642 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.277499302 a.u. 34.7625 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00079 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70618 + Occ. 5 b2u --- Virt. 6 b1u -0.70804 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.913328967642 + Excitation energy = 1.277499302164 + Excited state energy = -127.635829665478 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.593 0.850 39.274 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 0.3 + 2 2 0 0.34E-01 0.21E-01 0.3 + 3 3 0 0.17E-02 0.31E-03 0.3 + 4 4 1 0.13E-08 0.92E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.913328967642 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.234523125 a.u. 33.5931 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70694 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.913328967642 + Excitation energy = 1.234523124835 + Excited state energy = -127.678805842807 + + + Task times cpu: 3.3s wall: 3.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 60.4 + Time prior to 1st pass: 60.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9012261305 -1.29D+02 3.73D-03 8.27D-02 60.6 + d= 0,ls=0.0,diis 2 -128.9020101493 -7.84D-04 1.01D-04 1.57D-05 60.7 + d= 0,ls=0.0,diis 3 -128.9022496157 -2.39D-04 8.34D-05 1.52D-05 60.9 + d= 0,ls=0.0,diis 4 -128.9022508435 -1.23D-06 3.30D-05 8.41D-07 61.0 + d= 0,ls=0.0,diis 5 -128.9022509372 -9.36D-08 2.54D-06 7.22D-09 61.2 + + + Total DFT energy = -128.902250937159 + One electron energy = -182.541881383446 + Coulomb energy = 66.095303149839 + Exchange-Corr. energy = -12.455672703553 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999387600 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.046992D+01 Symmetry=ag + MO Center= -1.6D-19, -4.5D-12, 3.3D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998964 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.333199D+00 Symmetry=ag + MO Center= -4.0D-17, -5.5D-10, 2.3D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570026 5 Ne s 3 0.516087 5 Ne s + 1 -0.259336 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.890223D-01 Symmetry=b1u + MO Center= -1.0D-33, -3.4D-34, -3.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.807409 5 Ne pz 9 0.326188 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.890201D-01 Symmetry=b3u + MO Center= 2.5D-16, -9.0D-10, 2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.807411 5 Ne px 7 0.326186 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.890178D-01 Symmetry=b2u + MO Center= -5.8D-22, 7.9D-10, 9.3D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.807413 5 Ne py 8 0.326184 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.925822D-01 Symmetry=b1u + MO Center= -8.3D-18, -4.5D-10, -7.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077169 5 Ne pz 6 -0.784080 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.925895D-01 Symmetry=b3u + MO Center= -2.0D-15, -4.5D-10, -1.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077169 5 Ne px 4 -0.784078 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.925968D-01 Symmetry=b2u + MO Center= 5.0D-21, -2.3D-10, 2.4D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077170 5 Ne py 5 -0.784076 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.058482D+00 Symmetry=ag + MO Center= 1.8D-15, -8.0D-25, 7.7D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.604695 5 Ne s 2 -1.480196 5 Ne s + 10 -0.536682 5 Ne dxx 13 -0.536683 5 Ne dyy + 15 -0.536680 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.585878D+00 Symmetry=ag + MO Center= -6.4D-18, -2.9D-26, -5.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.585878D+00 Symmetry=b2g + MO Center= 8.3D-18, -2.1D-43, -1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.585880D+00 Symmetry=b3g + MO Center= -3.1D-34, 4.5D-10, -1.1D-26, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.585882D+00 Symmetry=b1g + MO Center= 1.5D-18, 1.3D-09, -2.8D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.585882D+00 Symmetry=ag + MO Center= -2.3D-17, -6.6D-26, 1.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.741888D+00 Symmetry=ag + MO Center= 7.3D-18, 2.6D-26, 2.2D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.669248 5 Ne s 10 -1.420052 5 Ne dxx + 13 -1.420052 5 Ne dyy 15 -1.420051 5 Ne dzz + 1 -0.440282 5 Ne s 2 0.383236 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.175752 -1.587876 -1.587876 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.175746 -1.587873 -1.587873 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.175758 -1.587879 -1.587879 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.489 0.793 34.874 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.1 + 2 2 0 0.98E-02 0.15E-02 0.1 + 3 3 1 0.66E-06 0.36E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.902250937159 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.278644493 a.u. 34.7937 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.59684 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70483 + Occ. 5 b2u --- Virt. 6 b1u -0.70933 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.902250937159 + Excitation energy = 1.278644492694 + Excited state energy = -127.623606444465 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.489 0.793 34.874 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.1 + 2 2 0 0.48E-02 0.19E-01 0.1 + 3 3 1 0.61E-04 0.67E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.902250937159 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.243266096 a.u. 33.8310 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70692 + Occ. 5 b2u --- Virt. 6 b1u -0.70728 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.902250937159 + Excitation energy = 1.243266096377 + Excited state energy = -127.658984840782 + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 62.1 + Time prior to 1st pass: 62.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9238463714 -1.29D+02 3.17D-03 7.79D-02 62.2 + d= 0,ls=0.0,diis 2 -128.9244760792 -6.30D-04 2.45D-03 2.07D-03 62.4 + d= 0,ls=0.0,diis 3 -128.9248321852 -3.56D-04 1.24D-03 2.35D-03 62.6 + d= 0,ls=0.0,diis 4 -128.9249984172 -1.66D-04 2.84D-05 9.74D-07 62.7 + d= 0,ls=0.0,diis 5 -128.9249985197 -1.03D-07 7.72D-06 3.80D-08 62.9 + + + Total DFT energy = -128.924998519739 + One electron energy = -182.638983907111 + Coulomb energy = 66.207009686446 + Exchange-Corr. energy = -12.493024299074 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999398276 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.044515D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998989 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.341004D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572542 5 Ne s 3 0.506461 5 Ne s + 1 -0.258660 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.911215D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.809501 5 Ne pz 9 0.323309 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.911192D-01 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.809503 5 Ne px 7 0.323307 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.911170D-01 Symmetry=b2u + MO Center= -2.6D-17, -1.4D-09, 2.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.809504 5 Ne py 8 0.323305 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.087129D-01 Symmetry=b1u + MO Center= 1.7D-17, -8.8D-10, -3.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.078036 5 Ne pz 6 -0.781920 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.087203D-01 Symmetry=b3u + MO Center= -1.8D-15, -8.8D-10, -1.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.078037 5 Ne px 4 -0.781918 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.087277D-01 Symmetry=b2u + MO Center= 1.0D-20, 6.5D-26, -2.3D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.078038 5 Ne py 5 -0.781917 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.071204D+00 Symmetry=ag + MO Center= 1.8D-15, 9.2D-11, 2.4D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.597798 5 Ne s 2 -1.480133 5 Ne s + 10 -0.532433 5 Ne dxx 13 -0.532434 5 Ne dyy + 15 -0.532431 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.574288D+00 Symmetry=ag + MO Center= -4.1D-17, 8.5D-11, 2.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.574288D+00 Symmetry=b2g + MO Center= -1.8D-17, 9.2D-27, 1.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.574290D+00 Symmetry=b3g + MO Center= 5.4D-19, 8.8D-10, -2.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.574292D+00 Symmetry=b1g + MO Center= 2.5D-17, 8.8D-10, 2.5D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.574292D+00 Symmetry=ag + MO Center= 1.7D-17, 1.2D-09, -7.7D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.744675D+00 Symmetry=ag + MO Center= 2.4D-17, -5.2D-13, 2.9D-17, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.677799 5 Ne s 10 -1.421636 5 Ne dxx + 13 -1.421636 5 Ne dyy 15 -1.421635 5 Ne dzz + 1 -0.440606 5 Ne s 2 0.379713 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.157502 -1.578751 -1.578751 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.157497 -1.578748 -1.578748 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.157508 -1.578754 -1.578754 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.491 0.809 35.370 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.1 + 2 2 0 0.11E-01 0.46E-02 0.1 + 3 3 1 0.14E-05 0.45E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.924998519739 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.290718583 a.u. 35.1223 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.59417 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70635 + Occ. 5 b2u --- Virt. 6 b1u -0.70782 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.924998519739 + Excitation energy = 1.290718582967 + Excited state energy = -127.634279936772 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.491 0.809 35.370 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 0.1 + 2 2 0 0.39E-02 0.21E-01 0.1 + 3 3 1 0.60E-04 0.39E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.924998519739 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.258221386 a.u. 34.2380 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70694 + Occ. 5 b2u --- Virt. 6 b1u -0.70727 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.924998519739 + Excitation energy = 1.258221385752 + Excited state energy = -127.666777133986 + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 63.8 + Time prior to 1st pass: 63.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9102605147 -1.29D+02 3.82D-03 4.77D-02 63.9 + d= 0,ls=0.0,diis 2 -128.9107119530 -4.51D-04 1.82D-03 1.49D-03 64.1 + d= 0,ls=0.0,diis 3 -128.9108461536 -1.34D-04 8.87D-04 1.27D-03 64.3 + d= 0,ls=0.0,diis 4 -128.9109382566 -9.21D-05 1.57D-05 2.17D-07 64.4 + d= 0,ls=0.0,diis 5 -128.9109382796 -2.29D-08 1.79D-06 4.57D-09 64.6 + + + Total DFT energy = -128.910938279572 + One electron energy = -182.463068335736 + Coulomb energy = 66.006382903945 + Exchange-Corr. energy = -12.454252847781 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999377564 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.099245D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999357 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.468595D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570667 5 Ne s 3 0.514342 5 Ne s + 1 -0.258947 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.740605D-01 Symmetry=b1u + MO Center= 1.1D-17, -9.4D-11, -1.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805436 5 Ne pz 9 0.328894 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.740584D-01 Symmetry=b3u + MO Center= 4.4D-17, -9.4D-11, -2.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.805438 5 Ne px 7 0.328892 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.740563D-01 Symmetry=b2u + MO Center= -9.3D-22, -5.1D-29, 2.5D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805440 5 Ne py 8 0.328890 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.416745D-01 Symmetry=b1u + MO Center= -5.6D-18, -3.6D-10, 6.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076345 5 Ne pz 6 -0.786106 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.416816D-01 Symmetry=b3u + MO Center= 3.7D-26, -4.0D-27, -3.3D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076346 5 Ne px 4 -0.786105 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.416887D-01 Symmetry=b2u + MO Center= 1.3D-28, -2.9D-28, 1.8D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076347 5 Ne py 5 -0.786103 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.107409D+00 Symmetry=ag + MO Center= -2.2D-17, -1.1D-40, -5.7D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.628786 5 Ne s 2 -1.476426 5 Ne s + 10 -0.549399 5 Ne dxx 13 -0.549400 5 Ne dyy + 15 -0.549397 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.679778D+00 Symmetry=ag + MO Center= -4.3D-18, -4.6D-43, 9.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.679779D+00 Symmetry=b2g + MO Center= -5.3D-18, 2.3D-27, 2.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.679780D+00 Symmetry=b3g + MO Center= 2.0D-19, 4.5D-10, 6.1D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.679782D+00 Symmetry=b1g + MO Center= 3.1D-19, 9.4D-11, -1.4D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.679783D+00 Symmetry=ag + MO Center= -1.8D-17, 9.4D-26, -4.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.866078D+00 Symmetry=ag + MO Center= -1.4D-20, 3.8D-34, -2.1D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645862 5 Ne s 10 -1.415177 5 Ne dxx + 13 -1.415177 5 Ne dyy 15 -1.415176 5 Ne dzz + 1 -0.439686 5 Ne s 2 0.396607 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.190112 -1.595056 -1.595056 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.190106 -1.595053 -1.595053 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.190118 -1.595059 -1.595059 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.574 0.842 38.524 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.3 + 2 2 0 0.15E-01 0.31E-03 0.3 + 3 3 0 0.73E-03 0.29E-02 0.3 + 4 4 1 0.36E-08 0.17E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.910938279572 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.280446832 a.u. 34.8427 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00089 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70605 + Occ. 5 b2u --- Virt. 6 b1u -0.70816 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.910938279572 + Excitation energy = 1.280446832141 + Excited state energy = -127.630491447431 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.574 0.842 38.524 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 0.3 + 2 2 0 0.30E-01 0.19E-01 0.3 + 3 3 0 0.13E-02 0.25E-03 0.3 + 4 4 1 0.39E-09 0.55E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.910938279572 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.241306967 a.u. 33.7777 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70693 + Occ. 5 b2u --- Virt. 6 b1u -0.70728 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.910938279572 + Excitation energy = 1.241306967328 + Excited state energy = -127.669631312244 + + + Task times cpu: 3.0s wall: 3.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 66.8 + Time prior to 1st pass: 66.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.3512882117 -1.28D+02 3.84D-03 6.39D-02 66.9 + d= 0,ls=0.0,diis 2 -128.3518735465 -5.85D-04 2.12D-03 2.69D-03 66.9 + d= 0,ls=0.0,diis 3 -128.3519886050 -1.15D-04 8.35D-04 1.16D-03 67.0 + d= 0,ls=0.0,diis 4 -128.3520696393 -8.10D-05 1.22D-05 1.02D-07 67.0 + d= 0,ls=0.0,diis 5 -128.3520696461 -6.76D-09 2.92D-07 1.84D-10 67.1 + + + Total DFT energy = -128.352069646061 + One electron energy = -182.406006939972 + Coulomb energy = 65.939973656284 + Exchange-Corr. energy = -11.886036362373 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999372929 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.152154D+01 Symmetry=ag + MO Center= -1.6D-18, 2.2D-13, -1.6D-18, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999052 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.620975D+00 Symmetry=ag + MO Center= 1.7D-16, 1.7D-10, 8.6D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569079 5 Ne s 3 0.511408 5 Ne s + 1 -0.258804 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.699779D-01 Symmetry=b1u + MO Center= 9.6D-18, -4.5D-11, -5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.804527 5 Ne pz 9 0.330138 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.699760D-01 Symmetry=b3u + MO Center= -1.4D-16, -4.5D-11, 1.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.804529 5 Ne px 7 0.330136 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.699742D-01 Symmetry=b2u + MO Center= 1.7D-21, -1.8D-10, 2.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.804530 5 Ne py 8 0.330134 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.243568D-01 Symmetry=b1u + MO Center= -5.2D-18, -1.8D-10, -3.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075965 5 Ne pz 6 -0.787037 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.243637D-01 Symmetry=b3u + MO Center= 7.2D-16, -1.8D-10, -1.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075965 5 Ne px 4 -0.787035 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.243707D-01 Symmetry=b2u + MO Center= 5.3D-22, 1.0D-11, -2.1D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075966 5 Ne py 5 -0.787033 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.188673D+00 Symmetry=ag + MO Center= -7.1D-16, 7.2D-26, 3.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.650664 5 Ne s 2 -1.473374 5 Ne s + 10 -0.561298 5 Ne dxx 13 -0.561299 5 Ne dyy + 15 -0.561296 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.809841D+00 Symmetry=ag + MO Center= -1.7D-17, -2.4D-28, -9.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.809841D+00 Symmetry=b2g + MO Center= -4.4D-18, 2.6D-38, -1.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.809843D+00 Symmetry=b3g + MO Center= 1.2D-27, 2.3D-10, 5.3D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.809845D+00 Symmetry=b1g + MO Center= -2.4D-21, 2.3D-10, -2.0D-28, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.809845D+00 Symmetry=ag + MO Center= -2.8D-17, -1.7D-25, 1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.048285D+00 Symmetry=ag + MO Center= 1.1D-17, -4.6D-26, 7.7D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.624521 5 Ne s 10 -1.410492 5 Ne dxx + 13 -1.410492 5 Ne dyy 15 -1.410491 5 Ne dzz + 1 -0.440483 5 Ne s 2 0.410003 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.197983 -1.598992 -1.598992 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.197977 -1.598989 -1.598989 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.197989 -1.598994 -1.598994 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.670 0.924 43.384 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.1 + 2 2 0 0.46E-01 0.12E-02 0.1 + 3 3 0 0.73E-03 0.64E-02 0.1 + 4 4 1 0.50E-09 0.17E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.352069646061 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.286515860 a.u. 35.0079 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00037 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70667 + Occ. 5 b2u --- Virt. 6 b1u -0.70755 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.352069646061 + Excitation energy = 1.286515860161 + Excited state energy = -127.065553785900 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.670 0.924 43.384 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.1 + 2 2 0 0.73E-01 0.21E-01 0.1 + 3 3 0 0.60E-02 0.14E-02 0.1 + 4 4 1 0.13E-09 0.12E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.352069646061 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.241539008 a.u. 33.7840 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70695 + Occ. 5 b2u --- Virt. 6 b1u -0.70725 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.352069646061 + Excitation energy = 1.241539007710 + Excited state energy = -127.110530638352 + + + Task times cpu: 1.2s wall: 1.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 68.0 + Time prior to 1st pass: 68.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9141691878 -1.29D+02 2.68D-03 1.91D-02 68.1 + d= 0,ls=0.0,diis 2 -128.9143917053 -2.23D-04 8.20D-04 3.67D-04 68.2 + d= 0,ls=0.0,diis 3 -128.9144032648 -1.16D-05 3.60D-04 2.10D-04 68.2 + d= 0,ls=0.0,diis 4 -128.9144180219 -1.48D-05 5.35D-06 7.36D-09 68.3 + d= 0,ls=0.0,diis 5 -128.9144180227 -8.16D-10 3.76D-07 2.56D-10 68.4 + + + Total DFT energy = -128.914418022666 + One electron energy = -182.498790783947 + Coulomb energy = 66.049238052320 + Exchange-Corr. energy = -12.464865291039 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999379719 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.165613D+01 Symmetry=ag + MO Center= 1.3D-19, 8.7D-13, -8.2D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999741 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.642505D+00 Symmetry=ag + MO Center= 2.9D-36, 8.3D-30, -2.1D-36, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573180 5 Ne s 3 0.510078 5 Ne s + 1 -0.258704 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.848612D-01 Symmetry=b1u + MO Center= 5.9D-18, -1.7D-10, 9.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805853 5 Ne pz 9 0.328323 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.848594D-01 Symmetry=b3u + MO Center= -3.7D-17, -1.7D-10, 1.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.805855 5 Ne px 7 0.328321 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.848575D-01 Symmetry=b2u + MO Center= 2.3D-17, 2.8D-10, -5.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805857 5 Ne py 8 0.328319 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.086818D-01 Symmetry=b1u + MO Center= 1.5D-33, -2.3D-26, 3.2D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076520 5 Ne pz 6 -0.785679 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.086887D-01 Symmetry=b3u + MO Center= 3.5D-16, -7.0D-10, -6.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076520 5 Ne px 4 -0.785677 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.086956D-01 Symmetry=b2u + MO Center= -2.2D-21, -5.2D-13, -5.8D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076521 5 Ne py 5 -0.785676 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.174926D+00 Symmetry=ag + MO Center= -2.8D-16, -1.5D-09, -1.2D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.650374 5 Ne s 2 -1.472300 5 Ne s + 10 -0.560501 5 Ne dxx 13 -0.560502 5 Ne dyy + 15 -0.560499 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.798938D+00 Symmetry=ag + MO Center= -3.3D-17, 8.1D-11, -9.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.798938D+00 Symmetry=b2g + MO Center= -6.0D-18, 6.5D-28, -7.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.798940D+00 Symmetry=b3g + MO Center= 8.6D-20, 1.7D-10, 5.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.798942D+00 Symmetry=b1g + MO Center= -2.3D-17, 8.7D-10, -2.4D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.798942D+00 Symmetry=ag + MO Center= 4.2D-18, 1.1D-09, -1.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 5.024732D+00 Symmetry=ag + MO Center= 6.5D-19, 1.9D-11, 4.3D-20, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.625067 5 Ne s 10 -1.410811 5 Ne dxx + 13 -1.410812 5 Ne dyy 15 -1.410811 5 Ne dzz + 1 -0.438977 5 Ne s 2 0.408163 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.184836 -1.592418 -1.592418 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.184830 -1.592415 -1.592415 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.184841 -1.592421 -1.592421 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.685 0.909 43.362 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.1 + 2 2 0 0.40E-01 0.95E-03 0.1 + 3 3 0 0.22E-02 0.60E-02 0.1 + 4 4 1 0.40E-08 0.15E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.914418022666 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.285907322 a.u. 34.9913 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00040 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70662 + Occ. 5 b2u --- Virt. 6 b1u 0.70759 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.914418022666 + Excitation energy = 1.285907322142 + Excited state energy = -127.628510700523 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.685 0.909 43.362 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 0.1 + 2 2 0 0.73E-01 0.23E-01 0.1 + 3 3 0 0.61E-02 0.14E-02 0.1 + 4 4 1 0.69E-09 0.12E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.914418022666 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.237552380 a.u. 33.6755 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.914418022666 + Excitation energy = 1.237552379737 + Excited state energy = -127.676865642929 + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 69.6 + Time prior to 1st pass: 69.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9129291962 -1.29D+02 2.06D-03 2.24D-02 69.7 + d= 0,ls=0.0,diis 2 -128.9131452673 -2.16D-04 5.84D-04 1.63D-04 69.7 + d= 0,ls=0.0,diis 3 -128.9131497564 -4.49D-06 2.62D-04 1.12D-04 69.8 + d= 0,ls=0.0,diis 4 -128.9131576534 -7.90D-06 5.79D-06 1.44D-08 69.9 + d= 0,ls=0.0,diis 5 -128.9131576546 -1.13D-09 2.50D-07 1.26D-10 70.0 + + + Total DFT energy = -128.913157654552 + One electron energy = -182.517971620447 + Coulomb energy = 66.070670814003 + Exchange-Corr. energy = -12.465856848108 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999382845 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.147421D+01 Symmetry=ag + MO Center= 9.9D-20, -4.6D-14, 1.6D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999669 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.603399D+00 Symmetry=ag + MO Center= -4.3D-36, 5.7D-31, 1.1D-36, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572850 5 Ne s 3 0.507333 5 Ne s + 1 -0.258319 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.588291D-01 Symmetry=b1u + MO Center= 2.4D-39, -3.8D-36, 4.8D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.806467 5 Ne pz 9 0.327483 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.588272D-01 Symmetry=b3u + MO Center= 1.1D-17, 1.2D-11, 1.0D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.806468 5 Ne px 7 0.327480 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.588253D-01 Symmetry=b2u + MO Center= -9.0D-18, -1.7D-11, 2.4D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.806470 5 Ne py 8 0.327478 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 9.006553D-01 Symmetry=b1u + MO Center= 4.5D-18, 4.4D-11, 4.5D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076776 5 Ne pz 6 -0.785049 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 9.006624D-01 Symmetry=b3u + MO Center= -3.7D-20, -1.1D-27, -9.5D-31, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076776 5 Ne px 4 -0.785048 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 9.006694D-01 Symmetry=b2u + MO Center= 2.0D-28, 2.8D-14, 5.9D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076777 5 Ne py 5 -0.785046 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.161185D+00 Symmetry=ag + MO Center= -5.3D-18, 9.4D-11, -4.5D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.641399 5 Ne s 2 -1.473660 5 Ne s + 10 -0.555669 5 Ne dxx 13 -0.555671 5 Ne dyy + 15 -0.555668 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.759514D+00 Symmetry=ag + MO Center= -1.9D-17, -5.1D-12, 7.4D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.759515D+00 Symmetry=b2g + MO Center= -4.5D-18, 1.8D-27, -1.0D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.759516D+00 Symmetry=b3g + MO Center= -6.4D-21, -4.4D-11, -2.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.759518D+00 Symmetry=b1g + MO Center= 9.1D-18, -1.2D-11, 5.1D-22, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.759519D+00 Symmetry=ag + MO Center= 1.3D-17, -7.1D-11, -5.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707107 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.985735D+00 Symmetry=ag + MO Center= -5.8D-20, -8.8D-13, 6.5D-18, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.634627 5 Ne s 10 -1.412715 5 Ne dxx + 13 -1.412715 5 Ne dyy 15 -1.412714 5 Ne dzz + 1 -0.439365 5 Ne s 2 0.403692 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.180260 -1.590130 -1.590130 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.180255 -1.590127 -1.590127 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.180266 -1.590133 -1.590133 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.659 0.901 42.436 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 0.2 + 2 2 0 0.12E-01 0.23E-03 0.2 + 3 3 0 0.90E-03 0.35E-02 0.2 + 4 4 1 0.48E-09 0.25E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.913157654552 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.296221902 a.u. 35.2720 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00077 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70619 + Occ. 5 b2u --- Virt. 6 b1u -0.70802 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.913157654552 + Excitation energy = 1.296221902334 + Excited state energy = -127.616935752218 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.659 0.901 42.436 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 0.2 + 2 2 0 0.53E-01 0.25E-01 0.2 + 3 3 0 0.40E-02 0.71E-03 0.2 + 4 4 1 0.26E-10 0.52E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.913157654552 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.243918749 a.u. 33.8488 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70697 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.913157654552 + Excitation energy = 1.243918749237 + Excited state energy = -127.669238905315 + + + Task times cpu: 2.2s wall: 2.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 71.7 + Time prior to 1st pass: 71.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8319546467 -1.29D+02 7.43D-03 8.30D-02 71.8 + d= 0,ls=0.0,diis 2 -128.8323448975 -3.90D-04 5.19D-03 1.34D-02 71.9 + d= 0,ls=0.0,diis 3 -128.8326854539 -3.41D-04 2.33D-03 8.51D-03 72.0 + d= 0,ls=0.0,diis 4 -128.8332999802 -6.15D-04 7.01D-06 8.08D-08 72.1 + d= 0,ls=0.0,diis 5 -128.8332999859 -5.77D-09 8.36D-09 7.49D-14 72.2 + + + Total DFT energy = -128.833299985950 + One electron energy = -182.346310527938 + Coulomb energy = 65.871622898480 + Exchange-Corr. energy = -12.358612356491 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999365775 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.049115D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999104 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.324549D+00 Symmetry=ag + MO Center= -3.3D-17, -2.7D-10, 2.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.567112 5 Ne s 3 0.523867 5 Ne s + 1 -0.259489 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.819768D-01 Symmetry=b1u + MO Center= -3.9D-18, -6.5D-10, 1.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803136 5 Ne pz 9 0.332037 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.819745D-01 Symmetry=b3u + MO Center= -1.8D-18, -6.5D-10, -1.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.803138 5 Ne px 7 0.332035 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.819722D-01 Symmetry=b2u + MO Center= -1.2D-20, 2.7D-10, 2.2D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803140 5 Ne py 8 0.332033 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.819984D-01 Symmetry=b1u + MO Center= -6.7D-34, -1.5D-25, 1.3D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075380 5 Ne pz 6 -0.788456 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.820056D-01 Symmetry=b3u + MO Center= -2.4D-16, -2.4D-10, 6.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075381 5 Ne px 4 -0.788454 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.820128D-01 Symmetry=b2u + MO Center= -1.6D-21, 6.2D-12, -2.4D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075381 5 Ne py 5 -0.788453 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.050252D+00 Symmetry=ag + MO Center= 2.5D-16, 3.1D-26, -7.3D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.614092 5 Ne s 2 -1.479907 5 Ne s + 10 -0.542298 5 Ne dxx 13 -0.542299 5 Ne dyy + 15 -0.542296 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.596807D+00 Symmetry=ag + MO Center= 3.6D-17, -7.5D-27, 2.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.596807D+00 Symmetry=b2g + MO Center= 3.5D-18, -1.3D-27, 8.1D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.596809D+00 Symmetry=b3g + MO Center= 3.9D-19, 6.5D-10, -3.0D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.596811D+00 Symmetry=b1g + MO Center= -1.6D-25, 8.9D-10, -9.4D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.596811D+00 Symmetry=ag + MO Center= -5.8D-18, -6.8D-27, 3.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.745134D+00 Symmetry=ag + MO Center= -4.1D-18, 7.6D-25, 5.0D-20, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.658522 5 Ne s 10 -1.417921 5 Ne dxx + 13 -1.417922 5 Ne dyy 15 -1.417921 5 Ne dzz + 1 -0.439896 5 Ne s 2 0.388638 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.210798 -1.605399 -1.605399 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.210792 -1.605396 -1.605396 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.210804 -1.605402 -1.605402 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.482 0.782 34.394 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 0.1 + 2 2 0 0.11E-01 0.45E-02 0.1 + 3 3 1 0.45E-05 0.48E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.833299985950 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.263980084 a.u. 34.3947 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00063 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70636 + Occ. 5 b2u --- Virt. 6 b1u 0.70785 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.833299985950 + Excitation energy = 1.263980084058 + Excited state energy = -127.569319901891 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.482 0.782 34.394 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.1 + 2 2 0 0.50E-02 0.26E-01 0.1 + 3 3 1 0.58E-04 0.75E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.833299985950 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.212703622 a.u. 32.9994 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70697 + Occ. 5 b2u --- Virt. 6 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.833299985950 + Excitation energy = 1.212703622381 + Excited state energy = -127.620596363568 + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 72.8 + Time prior to 1st pass: 72.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9004770921 -1.29D+02 6.66D-03 6.72D-02 72.9 + d= 0,ls=0.0,diis 2 -128.9007813438 -3.04D-04 4.68D-03 1.12D-02 73.0 + d= 0,ls=0.0,diis 3 -128.9010907782 -3.09D-04 2.07D-03 6.70D-03 73.1 + d= 0,ls=0.0,diis 4 -128.9015753811 -4.85D-04 6.51D-06 6.71D-08 73.1 + d= 0,ls=0.0,diis 5 -128.9015753859 -4.87D-09 2.63D-08 1.09D-12 73.2 + + + Total DFT energy = -128.901575385947 + One electron energy = -182.362144743713 + Coulomb energy = 65.890313503432 + Exchange-Corr. energy = -12.429744145667 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999366721 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.050005D+01 Symmetry=ag + MO Center= 1.6D-19, 6.8D-14, -1.3D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999276 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.325589D+00 Symmetry=ag + MO Center= 6.8D-35, -1.0D-28, -5.5D-35, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568552 5 Ne s 3 0.520424 5 Ne s + 1 -0.259171 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.791129D-01 Symmetry=b1u + MO Center= -3.6D-37, -3.9D-35, 8.9D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803319 5 Ne pz 9 0.331789 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.791106D-01 Symmetry=b3u + MO Center= -5.5D-17, -3.2D-10, 3.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.803320 5 Ne px 7 0.331786 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.791083D-01 Symmetry=b2u + MO Center= 2.8D-17, 1.5D-10, -4.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803322 5 Ne py 8 0.331784 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.898428D-01 Symmetry=b1u + MO Center= 2.1D-18, -6.2D-10, -4.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075457 5 Ne pz 6 -0.788270 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.898500D-01 Symmetry=b3u + MO Center= 7.5D-16, -6.2D-10, -1.8D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075457 5 Ne px 4 -0.788269 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.898572D-01 Symmetry=b2u + MO Center= 1.0D-20, -1.5D-13, -1.8D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075458 5 Ne py 5 -0.788267 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.057034D+00 Symmetry=ag + MO Center= -6.9D-16, -1.4D-09, 4.4D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612112 5 Ne s 2 -1.479684 5 Ne s + 10 -0.540949 5 Ne dxx 13 -0.540950 5 Ne dyy + 15 -0.540947 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.596035D+00 Symmetry=ag + MO Center= -1.0D-17, 8.6D-11, -1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.596035D+00 Symmetry=b2g + MO Center= -1.7D-18, 4.2D-26, -1.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.596037D+00 Symmetry=b3g + MO Center= -4.0D-19, 6.2D-10, 4.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.596039D+00 Symmetry=b1g + MO Center= -2.9D-17, 9.4D-10, 2.5D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.596039D+00 Symmetry=ag + MO Center= -7.7D-19, 1.1D-09, 3.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.747571D+00 Symmetry=ag + MO Center= 5.3D-18, 3.7D-14, 3.1D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.661142 5 Ne s 10 -1.418434 5 Ne dxx + 13 -1.418435 5 Ne dyy 15 -1.418434 5 Ne dzz + 1 -0.439693 5 Ne s 2 0.387388 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.208135 -1.604067 -1.604067 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.208129 -1.604064 -1.604064 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.208140 -1.604070 -1.604070 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.479 0.790 34.530 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 0.1 + 2 2 0 0.12E-01 0.26E-02 0.1 + 3 3 1 0.28E-05 0.50E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.901575385947 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.268960642 a.u. 34.5302 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00109 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70583 + Occ. 5 b2u --- Virt. 6 b1u 0.70839 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.901575385947 + Excitation energy = 1.268960641783 + Excited state energy = -127.632614744164 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.479 0.790 34.530 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 0.1 + 2 2 0 0.48E-02 0.27E-01 0.1 + 3 3 1 0.63E-04 0.66E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.901575385947 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.213956603 a.u. 33.0335 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70698 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.901575385947 + Excitation energy = 1.213956602704 + Excited state energy = -127.687618783243 + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 73.9 + Time prior to 1st pass: 73.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9228816886 -1.29D+02 6.55D-03 6.22D-02 74.0 + d= 0,ls=0.0,diis 2 -128.9231065423 -2.25D-04 4.69D-03 1.16D-02 74.0 + d= 0,ls=0.0,diis 3 -128.9234656876 -3.59D-04 2.03D-03 6.46D-03 74.1 + d= 0,ls=0.0,diis 4 -128.9239331246 -4.67D-04 7.07D-06 7.50D-08 74.2 + d= 0,ls=0.0,diis 5 -128.9239331302 -5.57D-09 3.89D-08 2.64D-12 74.3 + + + Total DFT energy = -128.923933130201 + One electron energy = -182.360027276078 + Coulomb energy = 65.888199029559 + Exchange-Corr. energy = -12.452104883681 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999365811 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.050528D+01 Symmetry=ag + MO Center= -4.5D-20, -2.8D-14, 1.6D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999341 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.326457D+00 Symmetry=ag + MO Center= 3.6D-17, -1.2D-10, 1.0D-18, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.569455 5 Ne s 3 0.518916 5 Ne s + 1 -0.259107 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.787725D-01 Symmetry=b1u + MO Center= 6.7D-17, -2.3D-10, -8.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803140 5 Ne pz 9 0.332033 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.787702D-01 Symmetry=b3u + MO Center= -4.3D-17, -2.2D-26, -1.5D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.803141 5 Ne px 7 0.332030 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.787679D-01 Symmetry=b2u + MO Center= -7.8D-27, 1.2D-10, -2.0D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803143 5 Ne py 8 0.332028 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.890523D-01 Symmetry=b1u + MO Center= -3.0D-17, -4.8D-10, -2.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075381 5 Ne pz 6 -0.788453 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.890595D-01 Symmetry=b3u + MO Center= 2.5D-15, -4.8D-10, -2.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075382 5 Ne px 4 -0.788451 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.890667D-01 Symmetry=b2u + MO Center= 2.0D-21, -2.7D-12, -1.2D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075383 5 Ne py 5 -0.788449 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.058894D+00 Symmetry=ag + MO Center= -2.5D-15, 2.0D-26, 2.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612471 5 Ne s 2 -1.479335 5 Ne s + 10 -0.540971 5 Ne dxx 13 -0.540972 5 Ne dyy + 15 -0.540970 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.596084D+00 Symmetry=ag + MO Center= -1.1D-17, -6.9D-26, 2.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.596085D+00 Symmetry=b2g + MO Center= -3.7D-17, -3.6D-35, 2.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.596086D+00 Symmetry=b3g + MO Center= -6.2D-28, 7.1D-10, 1.9D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.596088D+00 Symmetry=b1g + MO Center= 1.2D-18, 4.8D-10, -1.6D-26, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.596089D+00 Symmetry=ag + MO Center= -2.1D-17, 6.8D-26, 2.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.746824D+00 Symmetry=ag + MO Center= -1.9D-17, -2.8D-27, 5.0D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.661083 5 Ne s 10 -1.418424 5 Ne dxx + 13 -1.418425 5 Ne dyy 15 -1.418424 5 Ne dzz + 1 -0.439586 5 Ne s 2 0.387399 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.208739 -1.604370 -1.604370 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.208733 -1.604367 -1.604367 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.208745 -1.604373 -1.604373 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.479 0.789 34.499 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.1 + 2 2 0 0.12E-01 0.37E-02 0.1 + 3 3 1 0.11E-04 0.53E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.923933130201 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.267829666 a.u. 34.4994 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00002 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00002 YZ -0.00077 ZZ -0.00002 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70619 + Occ. 5 b2u --- Virt. 6 b1u 0.70802 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.923933130201 + Excitation energy = 1.267829666361 + Excited state energy = -127.656103463840 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.479 0.789 34.499 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.1 + 2 2 0 0.45E-02 0.26E-01 0.1 + 3 3 1 0.64E-04 0.55E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.923933130201 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.214892216 a.u. 33.0589 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70698 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.923933130201 + Excitation energy = 1.214892215897 + Excited state energy = -127.709040914303 + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 74.9 + Time prior to 1st pass: 74.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9257421895 -1.29D+02 2.59D-03 6.82D-02 75.2 + d= 0,ls=0.0,diis 2 -128.9263179447 -5.76D-04 5.31D-04 8.72D-05 75.4 + d= 0,ls=0.0,diis 3 -128.9267597648 -4.42D-04 2.43D-04 8.40D-05 75.6 + d= 0,ls=0.0,diis 4 -128.9267651812 -5.42D-06 5.06D-05 9.30D-07 75.8 + d= 0,ls=0.0,diis 5 -128.9267652577 -7.65D-08 1.65D-05 3.28D-07 76.0 + d= 0,ls=0.0,diis 6 -128.9267652841 -2.64D-08 1.22D-07 1.33D-11 76.2 + + + Total DFT energy = -128.926765284084 + One electron energy = -182.562123827902 + Coulomb energy = 66.119374132603 + Exchange-Corr. energy = -12.484015588785 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999387607 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.046372D+01 Symmetry=ag + MO Center= 8.2D-20, 1.0D-13, 3.0D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999114 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.340714D+00 Symmetry=ag + MO Center= -3.5D-17, -1.5D-10, -1.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573574 5 Ne s 3 0.509568 5 Ne s + 1 -0.259152 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.901482D-01 Symmetry=b1u + MO Center= -7.8D-18, -4.0D-10, -3.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.807404 5 Ne pz 9 0.326195 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.901459D-01 Symmetry=b3u + MO Center= 4.1D-17, -3.2D-28, 2.8D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.807406 5 Ne px 7 0.326193 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.901436D-01 Symmetry=b2u + MO Center= -8.3D-18, 2.8D-10, -4.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.807408 5 Ne py 8 0.326191 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.934558D-01 Symmetry=b1u + MO Center= 7.2D-18, -8.6D-10, 5.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077167 5 Ne pz 6 -0.784085 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.934631D-01 Symmetry=b3u + MO Center= -6.4D-18, -1.0D-28, -1.3D-29, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077167 5 Ne px 4 -0.784083 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.934703D-01 Symmetry=b2u + MO Center= 1.5D-27, 2.1D-11, 1.4D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077168 5 Ne py 5 -0.784082 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.058331D+00 Symmetry=ag + MO Center= -3.6D-32, -1.8D-09, -4.9D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.609407 5 Ne s 2 -1.478313 5 Ne s + 10 -0.538517 5 Ne dxx 13 -0.538519 5 Ne dyy + 15 -0.538516 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.583323D+00 Symmetry=ag + MO Center= 8.8D-21, 1.0D-10, 7.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.583323D+00 Symmetry=b2g + MO Center= 1.2D-18, 4.1D-27, 1.8D-26, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.583325D+00 Symmetry=b3g + MO Center= -6.8D-19, 1.3D-09, 5.2D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.583327D+00 Symmetry=b1g + MO Center= 2.6D-18, -5.3D-25, -3.4D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.583327D+00 Symmetry=ag + MO Center= 5.6D-18, 1.5D-09, 2.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.743494D+00 Symmetry=ag + MO Center= -1.8D-25, 3.9D-12, -3.2D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.665894 5 Ne s 10 -1.419351 5 Ne dxx + 13 -1.419351 5 Ne dyy 15 -1.419350 5 Ne dzz + 1 -0.440074 5 Ne s 2 0.385209 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.172802 -1.586401 -1.586401 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.172796 -1.586398 -1.586398 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.172807 -1.586404 -1.586404 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.490 0.793 34.929 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.1 + 2 2 0 0.12E-01 0.58E-03 0.1 + 3 3 1 0.11E-04 0.51E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.926765284084 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.283608892 a.u. 34.9288 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00002 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00002 YZ -0.00527 ZZ -0.00002 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70083 + Occ. 5 b2u --- Virt. 6 b1u 0.71332 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.926765284084 + Excitation energy = 1.283608891529 + Excited state energy = -127.643156392555 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.490 0.793 34.929 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 0.1 + 2 2 0 0.35E-02 0.22E-01 0.1 + 3 3 1 0.57E-04 0.30E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.926765284084 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.239162532 a.u. 33.7193 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70695 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.926765284084 + Excitation energy = 1.239162532331 + Excited state energy = -127.687602751753 + + + Task times cpu: 2.1s wall: 2.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 77.1 + Time prior to 1st pass: 77.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9296250383 -1.29D+02 2.92D-03 7.38D-02 77.3 + d= 0,ls=0.0,diis 2 -128.9302582604 -6.33D-04 3.40D-04 5.30D-05 77.5 + d= 0,ls=0.0,diis 3 -128.9303547446 -9.65D-05 2.13D-04 7.63D-05 77.7 + d= 0,ls=0.0,diis 4 -128.9303605693 -5.82D-06 2.59D-05 3.21D-07 77.9 + d= 0,ls=0.0,diis 5 -128.9303606034 -3.41D-08 5.42D-06 3.82D-08 78.1 + + + Total DFT energy = -128.930360603416 + One electron energy = -182.534711892450 + Coulomb energy = 66.087760543734 + Exchange-Corr. energy = -12.483409254700 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999384432 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.046608D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999055 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.343038D+00 Symmetry=ag + MO Center= -1.2D-17, 1.0D-09, -1.1D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573242 5 Ne s 3 0.511360 5 Ne s + 1 -0.259378 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.945422D-01 Symmetry=b1u + MO Center= -1.2D-17, -5.4D-10, 2.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.806792 5 Ne pz 9 0.327037 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.945399D-01 Symmetry=b3u + MO Center= 1.6D-17, -4.7D-28, 2.3D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.806793 5 Ne px 7 0.327034 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.945376D-01 Symmetry=b2u + MO Center= -5.1D-26, -1.2D-09, 6.0D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.806795 5 Ne py 8 0.327032 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.827079D-01 Symmetry=b1u + MO Center= 1.8D-17, -2.1D-10, 3.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076911 5 Ne pz 6 -0.784715 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.827152D-01 Symmetry=b3u + MO Center= -2.6D-16, -2.1D-10, -1.2D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076912 5 Ne px 4 -0.784714 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.827224D-01 Symmetry=b2u + MO Center= 9.2D-23, 1.9D-10, 2.6D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076913 5 Ne py 5 -0.784712 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.052386D+00 Symmetry=ag + MO Center= 2.3D-16, -1.7D-25, -3.2D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.610031 5 Ne s 2 -1.478382 5 Ne s + 10 -0.538938 5 Ne dxx 13 -0.538939 5 Ne dyy + 15 -0.538936 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.581568D+00 Symmetry=ag + MO Center= 2.2D-17, -2.4D-26, -1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.581568D+00 Symmetry=b2g + MO Center= -6.2D-18, 6.6D-37, 1.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.581570D+00 Symmetry=b3g + MO Center= 1.1D-28, 7.5D-10, -8.2D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.581572D+00 Symmetry=b1g + MO Center= 9.2D-20, 2.1D-10, 1.9D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.581572D+00 Symmetry=ag + MO Center= 3.2D-18, 5.8D-26, -2.0D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.737246D+00 Symmetry=ag + MO Center= -7.0D-19, -1.3D-25, -1.2D-16, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.664942 5 Ne s 10 -1.419194 5 Ne dxx + 13 -1.419195 5 Ne dyy 15 -1.419194 5 Ne dzz + 1 -0.440074 5 Ne s 2 0.385437 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.177799 -1.588899 -1.588899 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.177793 -1.588897 -1.588897 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.177804 -1.588902 -1.588902 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.495 0.783 34.756 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.1 + 2 2 0 0.12E-01 0.33E-02 0.1 + 3 3 1 0.80E-06 0.54E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.930360603416 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.277255055 a.u. 34.7559 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00086 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70608 + Occ. 5 b2u --- Virt. 6 b1u 0.70813 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.930360603416 + Excitation energy = 1.277255055466 + Excited state energy = -127.653105547950 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.495 0.783 34.756 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.1 + 2 2 0 0.36E-02 0.18E-01 0.1 + 3 3 1 0.61E-04 0.31E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.930360603416 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.241641061 a.u. 33.7868 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70691 + Occ. 5 b2u --- Virt. 6 b1u -0.70730 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.930360603416 + Excitation energy = 1.241641061063 + Excited state energy = -127.688719542353 + + + Task times cpu: 1.9s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 79.0 + Time prior to 1st pass: 79.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9181963174 -1.29D+02 2.87D-03 7.63D-02 79.3 + d= 0,ls=0.0,diis 2 -128.9188441113 -6.48D-04 3.15D-04 4.90D-05 79.5 + d= 0,ls=0.0,diis 3 -128.9190291214 -1.85D-04 2.03D-04 7.15D-05 79.7 + d= 0,ls=0.0,diis 4 -128.9190346375 -5.52D-06 3.20D-05 5.54D-07 79.9 + d= 0,ls=0.0,diis 5 -128.9190346965 -5.91D-08 5.60D-06 4.29D-08 80.1 + + + Total DFT energy = -128.919034696543 + One electron energy = -182.534713214987 + Coulomb energy = 66.087555155854 + Exchange-Corr. energy = -12.471876637410 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999384880 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.045817D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999022 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.343097D+00 Symmetry=ag + MO Center= -3.3D-17, -4.5D-10, -2.9D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572840 5 Ne s 3 0.511121 5 Ne s + 1 -0.259298 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.945632D-01 Symmetry=b1u + MO Center= 2.1D-17, -7.0D-10, 1.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.806880 5 Ne pz 9 0.326915 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.945609D-01 Symmetry=b3u + MO Center= -2.0D-17, -6.9D-10, 1.8D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.806882 5 Ne px 7 0.326913 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.945587D-01 Symmetry=b2u + MO Center= 4.3D-21, 4.5D-10, 3.1D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.806883 5 Ne py 8 0.326911 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.852251D-01 Symmetry=b1u + MO Center= 1.7D-18, -2.7D-10, 4.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076948 5 Ne pz 6 -0.784624 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.852323D-01 Symmetry=b3u + MO Center= -4.6D-18, 1.6D-25, 7.4D-30, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076949 5 Ne px 4 -0.784623 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.852396D-01 Symmetry=b2u + MO Center= -9.8D-27, -4.9D-13, 2.1D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076950 5 Ne py 5 -0.784621 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.053346D+00 Symmetry=ag + MO Center= 3.2D-17, -1.1D-25, -4.4D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.608877 5 Ne s 2 -1.478647 5 Ne s + 10 -0.538378 5 Ne dxx 13 -0.538379 5 Ne dyy + 15 -0.538377 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.579956D+00 Symmetry=ag + MO Center= -1.9D-18, -1.1D-25, 3.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.579957D+00 Symmetry=b2g + MO Center= -2.3D-17, 5.6D-27, -1.7D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.579959D+00 Symmetry=b3g + MO Center= 5.4D-19, 9.7D-10, -8.0D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.579960D+00 Symmetry=b1g + MO Center= -4.0D-19, 6.9D-10, -2.9D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.579961D+00 Symmetry=ag + MO Center= 2.7D-17, 8.1D-26, 6.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.737828D+00 Symmetry=ag + MO Center= -3.2D-20, 1.4D-27, -3.2D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.666117 5 Ne s 10 -1.419406 5 Ne dxx + 13 -1.419406 5 Ne dyy 15 -1.419405 5 Ne dzz + 1 -0.440192 5 Ne s 2 0.385015 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.177405 -1.588703 -1.588703 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.177400 -1.588700 -1.588700 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.177411 -1.588706 -1.588706 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.495 0.785 34.825 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.1 + 2 2 0 0.12E-01 0.24E-02 0.1 + 3 3 1 0.41E-05 0.54E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.919034696543 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.279793239 a.u. 34.8250 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ -0.00121 ZZ 0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70568 + Occ. 5 b2u --- Virt. 6 b1u 0.70854 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.919034696543 + Excitation energy = 1.279793239075 + Excited state energy = -127.639241457468 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.495 0.785 34.825 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.1 + 2 2 0 0.38E-02 0.19E-01 0.1 + 3 3 1 0.60E-04 0.35E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.919034696543 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.240977167 a.u. 33.7687 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70693 + Occ. 5 b2u --- Virt. 6 b1u -0.70728 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.919034696543 + Excitation energy = 1.240977166986 + Excited state energy = -127.678057529557 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 81.0 + Time prior to 1st pass: 81.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9237013914 -1.29D+02 2.54D-03 8.41D-02 81.2 + d= 0,ls=0.0,diis 2 -128.9243850205 -6.84D-04 4.43D-04 6.29D-05 81.4 + d= 0,ls=0.0,diis 3 -128.9243342175 5.08D-05 2.23D-04 7.46D-05 81.6 + d= 0,ls=0.0,diis 4 -128.9243393924 -5.17D-06 1.70D-05 1.41D-07 81.8 + d= 0,ls=0.0,diis 5 -128.9243394076 -1.52D-08 3.75D-06 1.91D-08 82.0 + + + Total DFT energy = -128.924339407573 + One electron energy = -182.561370174555 + Coulomb energy = 66.117893447442 + Exchange-Corr. energy = -12.480862680460 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999387857 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.045312D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998926 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.343658D+00 Symmetry=ag + MO Center= -5.2D-17, -5.2D-10, 9.0D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573460 5 Ne s 3 0.509148 5 Ne s + 1 -0.259299 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.966922D-01 Symmetry=b1u + MO Center= 2.1D-33, 1.3D-32, -8.5D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.807461 5 Ne pz 9 0.326117 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.966899D-01 Symmetry=b3u + MO Center= 4.4D-17, -4.6D-10, -5.8D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.807463 5 Ne px 7 0.326115 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.966877D-01 Symmetry=b2u + MO Center= -4.5D-23, 4.4D-10, -6.8D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.807464 5 Ne py 8 0.326113 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.811138D-01 Symmetry=b1u + MO Center= -2.4D-33, -4.1D-34, -4.5D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077190 5 Ne pz 6 -0.784026 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.811210D-01 Symmetry=b3u + MO Center= -1.9D-18, 4.2D-26, 5.9D-34, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077191 5 Ne px 4 -0.784025 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.811282D-01 Symmetry=b2u + MO Center= 3.7D-26, 8.2D-11, -1.6D-26, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077191 5 Ne py 5 -0.784023 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.055749D+00 Symmetry=ag + MO Center= -7.0D-18, 3.7D-25, -4.6D-32, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.610033 5 Ne s 2 -1.478236 5 Ne s + 10 -0.538859 5 Ne dxx 13 -0.538860 5 Ne dyy + 15 -0.538857 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.579063D+00 Symmetry=ag + MO Center= 9.6D-18, -5.0D-26, 4.3D-28, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.579064D+00 Symmetry=b2g + MO Center= -1.7D-28, 9.9D-40, 5.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.579066D+00 Symmetry=b3g + MO Center= 5.3D-27, -1.0D-25, -1.5D-32, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.579068D+00 Symmetry=b1g + MO Center= 1.8D-21, 4.6D-10, 1.6D-45, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.579068D+00 Symmetry=ag + MO Center= 7.1D-18, 3.1D-26, -8.7D-35, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.736881D+00 Symmetry=ag + MO Center= -5.7D-20, 3.1D-26, 3.8D-32, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.665363 5 Ne s 10 -1.419221 5 Ne dxx + 13 -1.419222 5 Ne dyy 15 -1.419221 5 Ne dzz + 1 -0.440414 5 Ne s 2 0.385669 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.172436 -1.586218 -1.586218 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.172431 -1.586215 -1.586215 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.172442 -1.586221 -1.586221 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.497 0.781 34.771 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.1 + 2 2 0 0.13E-01 0.50E-02 0.1 + 3 3 1 0.19E-07 0.62E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.924339407573 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.277810921 a.u. 34.7710 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00056 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70644 + Occ. 5 b2u --- Virt. 6 b1u 0.70778 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.924339407573 + Excitation energy = 1.277810921087 + Excited state energy = -127.646528486486 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.497 0.781 34.771 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.1 + 2 2 0 0.33E-02 0.19E-01 0.1 + 3 3 1 0.56E-04 0.25E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.924339407573 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.238891993 a.u. 33.7120 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70693 + Occ. 5 b2u --- Virt. 6 b1u -0.70728 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.924339407573 + Excitation energy = 1.238891992726 + Excited state energy = -127.685447414848 + + + Task times cpu: 1.9s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 82.9 + Time prior to 1st pass: 82.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9256314448 -1.29D+02 1.96D-03 7.29D-02 83.1 + d= 0,ls=0.0,diis 2 -128.9261998154 -5.68D-04 4.37D-04 5.96D-05 83.3 + d= 0,ls=0.0,diis 3 -128.9259557315 2.44D-04 2.29D-04 8.22D-05 83.5 + d= 0,ls=0.0,diis 4 -128.9259616087 -5.88D-06 4.40D-06 8.00D-09 83.7 + d= 0,ls=0.0,diis 5 -128.9259616098 -1.16D-09 9.08D-07 1.18D-09 83.9 + + + Total DFT energy = -128.925961609845 + One electron energy = -182.563207660116 + Coulomb energy = 66.120649831668 + Exchange-Corr. energy = -12.483403781397 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999386544 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.045394D+01 Symmetry=ag + MO Center= 2.4D-20, 4.6D-15, 2.6D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999048 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.344082D+00 Symmetry=ag + MO Center= -3.6D-18, -5.8D-12, 2.3D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.575587 5 Ne s 3 0.505751 5 Ne s + 1 -0.259211 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.936383D-01 Symmetry=b1u + MO Center= -1.5D-34, -1.4D-34, -2.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.807193 5 Ne pz 9 0.326485 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.936361D-01 Symmetry=b3u + MO Center= -1.0D-18, -5.3D-12, -6.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.807195 5 Ne px 7 0.326483 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.936338D-01 Symmetry=b2u + MO Center= -1.9D-17, 6.3D-12, 3.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.807197 5 Ne py 8 0.326480 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.833990D-01 Symmetry=b1u + MO Center= 8.2D-35, -4.9D-35, 1.2D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077079 5 Ne pz 6 -0.784302 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.834062D-01 Symmetry=b3u + MO Center= 3.6D-18, 2.4D-28, 4.8D-34, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077079 5 Ne px 4 -0.784300 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.834133D-01 Symmetry=b2u + MO Center= 1.1D-18, 1.2D-09, 6.8D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077080 5 Ne py 5 -0.784299 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.060106D+00 Symmetry=ag + MO Center= -5.7D-17, -1.2D-09, -2.5D-27, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.611412 5 Ne s 2 -1.477330 5 Ne s + 10 -0.539202 5 Ne dxx 13 -0.539204 5 Ne dyy + 15 -0.539201 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.581791D+00 Symmetry=ag + MO Center= 2.3D-17, 4.7D-12, -2.3D-33, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258817 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.581791D+00 Symmetry=b2g + MO Center= -5.3D-35, -5.3D-34, 6.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.581793D+00 Symmetry=b3g + MO Center= 3.3D-35, 1.0D-33, -3.9D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.581795D+00 Symmetry=b1g + MO Center= 1.8D-17, 5.3D-12, -1.8D-51, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.581795D+00 Symmetry=ag + MO Center= 3.4D-17, 6.6D-11, -6.4D-34, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258821 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.741125D+00 Symmetry=ag + MO Center= 1.5D-20, -8.1D-11, -2.0D-33, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.664659 5 Ne s 10 -1.419087 5 Ne dxx + 13 -1.419088 5 Ne dyy 15 -1.419087 5 Ne dzz + 1 -0.440198 5 Ne s 2 0.385975 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.172711 -1.586355 -1.586355 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.172705 -1.586353 -1.586353 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.172716 -1.586358 -1.586358 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.494 0.783 34.750 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.1 + 2 2 0 0.14E-01 0.63E-02 0.1 + 3 3 1 0.25E-05 0.69E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.925961609845 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.277042243 a.u. 34.7501 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00044 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70658 + Occ. 5 b2u --- Virt. 6 b1u 0.70763 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.925961609845 + Excitation energy = 1.277042243091 + Excited state energy = -127.648919366754 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.494 0.783 34.750 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 0.1 + 2 2 0 0.28E-02 0.15E-01 0.1 + 3 3 1 0.53E-04 0.12E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.925961609845 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.246413646 a.u. 33.9167 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70688 + Occ. 5 b2u --- Virt. 6 b1u -0.70733 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.925961609845 + Excitation energy = 1.246413645966 + Excited state energy = -127.679547963879 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 84.9 + Time prior to 1st pass: 84.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9522151236 -1.29D+02 4.77D-03 1.32D-01 85.1 + d= 0,ls=0.0,diis 2 -128.9532401635 -1.03D-03 2.95D-03 3.16D-03 85.3 + d= 0,ls=0.0,diis 3 -128.9535234420 -2.83D-04 1.61D-03 4.11D-03 85.5 + d= 0,ls=0.0,diis 4 -128.9538242971 -3.01D-04 3.49D-05 7.25D-07 85.7 + d= 0,ls=0.0,diis 5 -128.9538243751 -7.81D-08 5.28D-06 4.39D-08 85.9 + + + Total DFT energy = -128.953824375134 + One electron energy = -182.443647620976 + Coulomb energy = 65.981076414706 + Exchange-Corr. energy = -12.491253168864 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999377652 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.041589D+01 Symmetry=ag + MO Center= -1.2D-19, 2.1D-13, 2.7D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998502 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.360231D+00 Symmetry=ag + MO Center= -4.1D-17, -2.7D-11, -7.2D-19, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.568430 5 Ne s 3 0.517479 5 Ne s + 1 -0.259749 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.196354D-01 Symmetry=b1u + MO Center= -5.6D-35, 4.1D-34, 4.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805465 5 Ne pz 9 0.328855 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.196331D-01 Symmetry=b3u + MO Center= -1.5D-17, -2.8D-10, -2.2D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.805467 5 Ne px 7 0.328852 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.196308D-01 Symmetry=b2u + MO Center= 6.7D-18, 2.4D-11, -5.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805469 5 Ne py 8 0.328850 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.524200D-01 Symmetry=b1u + MO Center= -1.1D-17, -6.8D-10, 2.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076358 5 Ne pz 6 -0.786077 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.524273D-01 Symmetry=b3u + MO Center= 2.0D-15, -6.8D-10, 1.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076358 5 Ne px 4 -0.786075 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.524345D-01 Symmetry=b2u + MO Center= -2.4D-21, 1.0D-11, 5.3D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076359 5 Ne py 5 -0.786073 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.019783D+00 Symmetry=ag + MO Center= -1.9D-15, -1.3D-09, -2.7D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.614037 5 Ne s 2 -1.479317 5 Ne s + 10 -0.541927 5 Ne dxx 13 -0.541928 5 Ne dyy + 15 -0.541926 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.558318D+00 Symmetry=ag + MO Center= 2.5D-19, 8.6D-11, -6.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.558318D+00 Symmetry=b2g + MO Center= 1.1D-17, 1.3D-26, 3.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.558320D+00 Symmetry=b3g + MO Center= 3.6D-20, 6.8D-10, 4.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.558322D+00 Symmetry=b1g + MO Center= -6.7D-18, 9.7D-10, -4.0D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.558322D+00 Symmetry=ag + MO Center= 2.9D-17, 1.2D-09, 1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.718133D+00 Symmetry=ag + MO Center= -6.0D-17, 2.5D-12, -2.0D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.659833 5 Ne s 10 -1.418059 5 Ne dxx + 13 -1.418060 5 Ne dyy 15 -1.418059 5 Ne dzz + 1 -0.441107 5 Ne s 2 0.388938 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.191755 -1.595878 -1.595878 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.191749 -1.595875 -1.595875 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.191761 -1.595880 -1.595880 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.520 0.752 34.614 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 0.1 + 2 2 0 0.12E-01 0.56E-02 0.1 + 3 3 1 0.65E-05 0.54E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.953824375134 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.272060323 a.u. 34.6145 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00050 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70651 + Occ. 5 b2u --- Virt. 6 b1u 0.70771 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.953824375134 + Excitation energy = 1.272060322944 + Excited state energy = -127.681764052190 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.520 0.752 34.614 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 0.1 + 2 2 0 0.36E-02 0.25E-01 0.1 + 3 3 1 0.58E-04 0.31E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.953824375134 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.222886984 a.u. 33.2765 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70697 + Occ. 5 b2u --- Virt. 6 b1u -0.70724 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.953824375134 + Excitation energy = 1.222886983901 + Excited state energy = -127.730937391233 + + + Task times cpu: 1.9s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 86.8 + Time prior to 1st pass: 86.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.9280298119 -1.30D+02 7.10D-03 4.04D-02 86.9 + d= 0,ls=0.0,diis 2 -129.9291685158 -1.14D-03 2.27D-03 1.63D-03 86.9 + d= 0,ls=0.0,diis 3 -129.9291182157 5.03D-05 1.24D-03 2.34D-03 87.0 + d= 0,ls=0.0,diis 4 -129.9292886132 -1.70D-04 5.85D-06 5.71D-08 87.1 + d= 0,ls=0.0,diis 5 -129.9292886172 -4.01D-09 2.48D-08 1.00D-12 87.1 + + + Total DFT energy = -129.929288617169 + One electron energy = -182.473205699250 + Coulomb energy = 66.028537767135 + Exchange-Corr. energy = -13.484620685053 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999367048 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.083016D+01 Symmetry=ag + MO Center= -2.8D-20, -2.2D-12, 9.0D-20, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001432 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.350749D+00 Symmetry=ag + MO Center= -3.4D-17, 1.0D-09, 6.3D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.580224 5 Ne s 3 0.521703 5 Ne s + 1 -0.259299 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.803214D-01 Symmetry=b1u + MO Center= 4.1D-18, -5.2D-10, 5.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803371 5 Ne pz 9 0.331717 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.803192D-01 Symmetry=b3u + MO Center= 3.7D-17, -8.9D-29, 9.6D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.803373 5 Ne px 7 0.331715 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.803170D-01 Symmetry=b2u + MO Center= -5.2D-26, -1.2D-09, 1.8D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803375 5 Ne py 8 0.331712 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.814333D-01 Symmetry=b1u + MO Center= -1.2D-17, -1.9D-10, -7.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075479 5 Ne pz 6 -0.788217 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.814405D-01 Symmetry=b3u + MO Center= 3.6D-15, -1.9D-10, -8.3D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075480 5 Ne px 4 -0.788215 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.814477D-01 Symmetry=b2u + MO Center= 3.1D-23, 1.8D-10, -2.2D-23, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075480 5 Ne py 5 -0.788213 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.038530D+00 Symmetry=ag + MO Center= -3.6D-15, 1.1D-24, 6.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.612104 5 Ne s 2 -1.476606 5 Ne s + 10 -0.539225 5 Ne dxx 13 -0.539227 5 Ne dyy + 15 -0.539224 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.606015D+00 Symmetry=ag + MO Center= 1.8D-17, 4.0D-26, 1.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.606015D+00 Symmetry=b2g + MO Center= 7.5D-18, 7.0D-37, 8.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.606017D+00 Symmetry=b3g + MO Center= 3.1D-28, 7.1D-10, 1.7D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.606019D+00 Symmetry=b1g + MO Center= 1.0D-19, 1.9D-10, 2.2D-28, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.606019D+00 Symmetry=ag + MO Center= 2.6D-17, -2.4D-26, 4.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.722782D+00 Symmetry=ag + MO Center= -7.6D-17, 3.0D-25, 1.9D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.660870 5 Ne s 10 -1.419075 5 Ne dxx + 13 -1.419076 5 Ne dyy 15 -1.419075 5 Ne dzz + 1 -0.434714 5 Ne s 2 0.381831 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.199259 -1.599629 -1.599629 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.199253 -1.599626 -1.599626 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.199265 -1.599632 -1.599632 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.480 0.781 34.334 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.12E-01 0.10+100 0.1 + 2 2 0 0.74E-02 0.60E-02 0.1 + 3 3 1 0.25E-04 0.20E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.929288617169 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.249784210 a.u. 34.0084 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.60169 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70654 + Occ. 5 b2u --- Virt. 6 b1u -0.70765 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.929288617169 + Excitation energy = 1.249784209669 + Excited state energy = -128.679504407500 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.480 0.781 34.334 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.35E-01 0.10+100 0.1 + 2 2 0 0.84E-02 0.33E-01 0.1 + 3 3 1 0.92E-04 0.22E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.929288617169 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.195582496 a.u. 32.5335 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70699 + Occ. 5 b2u --- Virt. 6 b1u -0.70720 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.929288617169 + Excitation energy = 1.195582496154 + Excited state energy = -128.733706121014 + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 87.7 + Time prior to 1st pass: 87.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -130.4042203468 -1.30D+02 7.70D-03 9.69D-02 87.7 + d= 0,ls=0.0,diis 2 -130.4054562406 -1.24D-03 5.08D-03 1.31D-02 87.8 + d= 0,ls=0.0,diis 3 -130.4058844643 -4.28D-04 2.15D-03 7.11D-03 87.9 + d= 0,ls=0.0,diis 4 -130.4064048160 -5.20D-04 9.83D-06 1.61D-07 87.9 + d= 0,ls=0.0,diis 5 -130.4064048273 -1.13D-08 1.41D-08 2.68D-13 88.0 + + + Total DFT energy = -130.406404827295 + One electron energy = -182.765839288630 + Coulomb energy = 66.368722561300 + Exchange-Corr. energy = -14.009288099965 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999396652 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.097601D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002020 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.364861D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.585881 5 Ne s 3 0.517593 5 Ne s + 1 -0.259271 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.904679D-01 Symmetry=b1u + MO Center= 1.1D-17, -6.6D-10, 5.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.809181 5 Ne pz 9 0.323751 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.904658D-01 Symmetry=b3u + MO Center= 1.1D-18, -6.6D-10, -7.8D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.809183 5 Ne px 7 0.323748 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.904636D-01 Symmetry=b2u + MO Center= -2.6D-20, 1.1D-27, 3.8D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.809184 5 Ne py 8 0.323746 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.803290D-01 Symmetry=b1u + MO Center= -2.3D-17, -3.3D-10, -9.1D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.077904 5 Ne pz 6 -0.782251 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.803362D-01 Symmetry=b3u + MO Center= -5.9D-16, -3.3D-10, 7.6D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.077904 5 Ne px 4 -0.782249 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.803434D-01 Symmetry=b2u + MO Center= -3.8D-21, -4.4D-27, 9.9D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.077905 5 Ne py 5 -0.782248 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.039269D+00 Symmetry=ag + MO Center= 5.7D-16, -1.8D-40, 8.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.608090 5 Ne s 2 -1.475460 5 Ne s + 10 -0.536161 5 Ne dxx 13 -0.536162 5 Ne dyy + 15 -0.536160 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.602558D+00 Symmetry=ag + MO Center= -1.2D-17, -2.1D-26, -1.3D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.602559D+00 Symmetry=b2g + MO Center= 1.1D-17, -3.5D-38, -6.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.602561D+00 Symmetry=b3g + MO Center= -4.8D-28, 9.9D-10, 2.1D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.602562D+00 Symmetry=b1g + MO Center= 2.3D-19, 9.9D-10, 5.5D-28, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.602563D+00 Symmetry=ag + MO Center= 8.9D-18, -7.6D-25, 9.4D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.708271D+00 Symmetry=ag + MO Center= 2.3D-17, 1.5D-33, 2.2D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.665595 5 Ne s 10 -1.420228 5 Ne dxx + 13 -1.420229 5 Ne dyy 15 -1.420228 5 Ne dzz + 1 -0.433378 5 Ne s 2 0.377599 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.150828 -1.575414 -1.575414 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.150822 -1.575411 -1.575411 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.150834 -1.575417 -1.575417 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.490 0.780 34.580 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 0.1 + 2 2 0 0.72E-02 0.71E-02 0.1 + 3 3 1 0.25E-04 0.18E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -130.406404827295 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.256571904 a.u. 34.1931 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.59334 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70663 + Occ. 5 b2u --- Virt. 6 b1u -0.70756 + + Target root = 1 + Target symmetry = none + Ground state energy = -130.406404827295 + Excitation energy = 1.256571904106 + Excited state energy = -129.149832923189 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.490 0.780 34.580 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.38E-01 0.10+100 0.1 + 2 2 0 0.85E-02 0.36E-01 0.1 + 3 3 0 0.11E-03 0.22E-04 0.1 + 4 4 1 0.11E-10 0.36E-09 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -130.406404827295 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.198000728 a.u. 32.5993 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70700 + Occ. 5 b2u --- Virt. 6 b1u -0.70719 + + Target root = 1 + Target symmetry = none + Ground state energy = -130.406404827295 + Excitation energy = 1.198000727830 + Excited state energy = -129.208404099465 + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 88.6 + Time prior to 1st pass: 88.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9115511657 -1.29D+02 5.69D-03 4.97D-02 88.7 + d= 0,ls=0.0,diis 2 -128.9117401955 -1.89D-04 4.32D-03 9.64D-03 88.8 + d= 0,ls=0.0,diis 3 -128.9120375661 -2.97D-04 1.87D-03 5.42D-03 88.8 + d= 0,ls=0.0,diis 4 -128.9124330859 -3.96D-04 7.51D-06 9.19D-08 88.9 + d= 0,ls=0.0,diis 5 -128.9124330925 -6.56D-09 1.30D-08 2.28D-13 89.0 + + + Total DFT energy = -128.912433092482 + One electron energy = -182.377051538901 + Coulomb energy = 65.909070800690 + Exchange-Corr. energy = -12.444452354270 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999363597 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.048482D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999492 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.340841D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574959 5 Ne s 3 0.512333 5 Ne s + 1 -0.259387 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.838370D-01 Symmetry=b1u + MO Center= -1.4D-17, -6.4D-10, -2.6D-17, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.802701 5 Ne pz 9 0.332631 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.838346D-01 Symmetry=b3u + MO Center= 4.7D-17, -6.4D-10, 4.5D-18, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.802703 5 Ne px 7 0.332628 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.838323D-01 Symmetry=b2u + MO Center= 4.3D-21, -3.9D-28, 3.4D-22, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.802705 5 Ne py 8 0.332626 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.826620D-01 Symmetry=b1u + MO Center= -4.2D-18, -2.4D-10, -3.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075197 5 Ne pz 6 -0.788899 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.826692D-01 Symmetry=b3u + MO Center= -1.1D-15, -2.4D-10, -2.9D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075197 5 Ne px 4 -0.788897 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.826764D-01 Symmetry=b2u + MO Center= 4.6D-22, 2.9D-27, 4.5D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075198 5 Ne py 5 -0.788896 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.044971D+00 Symmetry=ag + MO Center= 1.0D-15, -2.2D-40, 4.3D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.622268 5 Ne s 2 -1.476174 5 Ne s + 10 -0.545229 5 Ne dxx 13 -0.545231 5 Ne dyy + 15 -0.545228 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.595086D+00 Symmetry=ag + MO Center= 2.0D-17, -7.1D-26, -1.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258819 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.595086D+00 Symmetry=b2g + MO Center= 1.7D-17, -1.2D-26, -1.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.595088D+00 Symmetry=b3g + MO Center= 6.3D-19, 8.8D-10, -1.5D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.595090D+00 Symmetry=b1g + MO Center= -8.0D-21, 8.8D-10, -6.6D-21, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.595090D+00 Symmetry=ag + MO Center= 3.5D-17, 3.0D-29, 7.3D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707109 5 Ne dxx + 15 -0.258819 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.754664D+00 Symmetry=ag + MO Center= -3.1D-17, 1.6D-35, -1.6D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.652709 5 Ne s 10 -1.416791 5 Ne dxx + 13 -1.416791 5 Ne dyy 15 -1.416790 5 Ne dzz + 1 -0.439109 5 Ne s 2 0.391312 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.207661 -1.603831 -1.603831 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.207655 -1.603828 -1.603828 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.207667 -1.603833 -1.603833 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.484 0.783 34.463 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.1 + 2 2 0 0.14E-01 0.73E-02 0.1 + 3 3 1 0.67E-06 0.68E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.912433092482 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.266503836 a.u. 34.4633 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00039 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70665 + Occ. 5 b2u --- Virt. 6 b1u 0.70756 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.912433092482 + Excitation energy = 1.266503835605 + Excited state energy = -127.645929256877 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.484 0.783 34.463 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 0.1 + 2 2 0 0.32E-02 0.23E-01 0.1 + 3 3 1 0.59E-04 0.22E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.912433092482 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.220860381 a.u. 33.2213 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70725 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.912433092482 + Excitation energy = 1.220860380930 + Excited state energy = -127.691572711552 + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 89.7 + Time prior to 1st pass: 89.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9113367764 -1.29D+02 3.94D-03 2.88D-02 89.8 + d= 0,ls=0.0,diis 2 -128.9116007962 -2.64D-04 2.35D-03 3.22D-03 89.9 + d= 0,ls=0.0,diis 3 -128.9117233325 -1.23D-04 9.69D-04 1.46D-03 89.9 + d= 0,ls=0.0,diis 4 -128.9118290220 -1.06D-04 5.70D-06 5.75D-08 90.0 + d= 0,ls=0.0,diis 5 -128.9118290259 -3.95D-09 2.16D-08 4.28D-13 90.1 + + + Total DFT energy = -128.911829025934 + One electron energy = -182.423911405049 + Coulomb energy = 65.963359054490 + Exchange-Corr. energy = -12.451276675374 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999369558 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.106285D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999692 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.494979D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.574754 5 Ne s 3 0.509648 5 Ne s + 1 -0.258923 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.840054D-01 Symmetry=b1u + MO Center= -2.5D-19, -7.7D-11, 2.7D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803863 5 Ne pz 9 0.331046 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.840033D-01 Symmetry=b3u + MO Center= 4.0D-17, -7.7D-11, -3.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.803865 5 Ne px 7 0.331044 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.840012D-01 Symmetry=b2u + MO Center= 1.3D-17, 1.7D-10, -1.7D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803866 5 Ne py 8 0.331041 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.492709D-01 Symmetry=b1u + MO Center= 4.1D-18, -3.5D-10, -3.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075686 5 Ne pz 6 -0.787715 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.492779D-01 Symmetry=b3u + MO Center= -2.7D-26, 3.5D-27, -9.6D-29, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075686 5 Ne px 4 -0.787714 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.492850D-01 Symmetry=b2u + MO Center= 3.6D-28, 1.1D-24, 2.1D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075687 5 Ne py 5 -0.787712 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.109220D+00 Symmetry=ag + MO Center= -3.3D-17, -7.6D-10, 3.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.636032 5 Ne s 2 -1.474067 5 Ne s + 10 -0.552562 5 Ne dxx 13 -0.552563 5 Ne dyy + 15 -0.552561 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.695147D+00 Symmetry=ag + MO Center= 1.5D-17, 3.9D-11, -1.6D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.695147D+00 Symmetry=b2g + MO Center= -3.8D-18, -3.8D-27, 3.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.695149D+00 Symmetry=b3g + MO Center= 1.3D-22, 4.3D-10, 1.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.695151D+00 Symmetry=b1g + MO Center= -1.3D-17, 7.7D-11, 3.3D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.695151D+00 Symmetry=ag + MO Center= -2.1D-17, 5.5D-10, 3.9D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.894317D+00 Symmetry=ag + MO Center= 1.3D-20, 5.4D-12, 3.1D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.639551 5 Ne s 10 -1.413942 5 Ne dxx + 13 -1.413942 5 Ne dyy 15 -1.413941 5 Ne dzz + 1 -0.438953 5 Ne s 2 0.399478 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.198792 -1.599396 -1.599396 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.198786 -1.599393 -1.599393 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.198798 -1.599399 -1.599399 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.584 0.849 39.001 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.2 + 2 2 0 0.52E-01 0.18E-02 0.2 + 3 3 0 0.65E-03 0.51E-02 0.2 + 4 4 1 0.11E-07 0.13E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.911829025934 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.279323612 a.u. 34.8122 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00041 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70662 + Occ. 5 b2u --- Virt. 6 b1u -0.70759 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.911829025934 + Excitation energy = 1.279323611996 + Excited state energy = -127.632505413938 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.584 0.849 39.001 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.2 + 2 2 0 0.27E-01 0.23E-01 0.2 + 3 3 0 0.14E-02 0.17E-03 0.2 + 4 4 1 0.13E-09 0.65E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.911829025934 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.232862688 a.u. 33.5479 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70725 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.911829025934 + Excitation energy = 1.232862687510 + Excited state energy = -127.678966338424 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 91.7 + Time prior to 1st pass: 91.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995161 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.6333164495 -1.30D+02 3.22D-03 1.79D-02 91.8 + d= 0,ls=0.0,diis 2 -129.6339742984 -6.58D-04 3.56D-04 4.65D-05 91.9 + d= 0,ls=0.0,diis 3 -129.6339729714 1.33D-06 2.04D-04 5.84D-05 92.0 + d= 0,ls=0.0,diis 4 -129.6339772524 -4.28D-06 9.35D-06 1.30D-07 92.0 + d= 0,ls=0.0,diis 5 -129.6339772621 -9.71D-09 1.28D-08 2.43D-13 92.1 + + + Total DFT energy = -129.633977262071 + One electron energy = -182.564503605091 + Coulomb energy = 66.131284374459 + Exchange-Corr. energy = -13.200758031439 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999375510 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.067191D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.4D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000893 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.369618D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.586646 5 Ne s 3 0.502138 5 Ne s + 1 -0.259015 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-4.906591D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805012 5 Ne pz 9 0.329475 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-4.906568D-01 Symmetry=b3u + MO Center= -1.0D-16, -6.6D-10, -1.0D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.805014 5 Ne px 7 0.329472 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-4.906545D-01 Symmetry=b2u + MO Center= -1.7D-20, -1.1D-27, 1.2D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805016 5 Ne py 8 0.329470 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 7.841503D-01 Symmetry=b1u + MO Center= -5.7D-18, -2.4D-10, 6.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076168 5 Ne pz 6 -0.786540 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 7.841574D-01 Symmetry=b3u + MO Center= -8.2D-16, -2.4D-10, 1.2D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076169 5 Ne px 4 -0.786539 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 7.841646D-01 Symmetry=b2u + MO Center= -3.3D-21, -9.0D-27, -6.2D-22, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076169 5 Ne py 5 -0.786537 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.039134D+00 Symmetry=ag + MO Center= 8.2D-16, -3.2D-40, -7.2D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.621425 5 Ne s 2 -1.472713 5 Ne s + 10 -0.542834 5 Ne dxx 13 -0.542835 5 Ne dyy + 15 -0.542832 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.590982D+00 Symmetry=ag + MO Center= 8.2D-17, -5.0D-27, 2.4D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.590982D+00 Symmetry=b2g + MO Center= 5.7D-18, -1.6D-27, -2.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.590984D+00 Symmetry=b3g + MO Center= 6.1D-20, 2.4D-10, 1.2D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.590986D+00 Symmetry=b1g + MO Center= -1.1D-18, 9.1D-10, -5.9D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.590986D+00 Symmetry=ag + MO Center= 1.5D-17, 2.8D-26, 2.9D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.743880D+00 Symmetry=ag + MO Center= 8.0D-18, 9.4D-26, 2.2D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.655471 5 Ne s 10 -1.417703 5 Ne dxx + 13 -1.417703 5 Ne dyy 15 -1.417702 5 Ne dzz + 1 -0.436146 5 Ne s 2 0.387012 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.180970 -1.590485 -1.590485 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.180965 -1.590482 -1.590482 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.180976 -1.590488 -1.590488 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213013 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.491 0.784 34.689 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 0.1 + 2 2 0 0.13E-01 0.32E-02 0.1 + 3 3 1 0.11E-04 0.64E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.633977262071 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.274814213 a.u. 34.6895 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00088 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u -0.70607 + Occ. 5 b2u --- Virt. 6 b1u 0.70815 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.633977262071 + Excitation energy = 1.274814213336 + Excited state energy = -128.359163048735 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.491 0.784 34.689 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.1 + 2 2 0 0.37E-02 0.27E-01 0.1 + 3 3 1 0.80E-04 0.28E-05 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -129.633977262071 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.221255242 a.u. 33.2321 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70698 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -129.633977262071 + Excitation energy = 1.221255242382 + Excited state energy = -128.412722019688 + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 92.7 + Time prior to 1st pass: 92.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996024 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8717874199 -1.29D+02 3.75D-03 4.10D-02 92.8 + d= 0,ls=0.0,diis 2 -128.8720851375 -2.98D-04 2.49D-03 2.87D-03 92.9 + d= 0,ls=0.0,diis 3 -128.8721385898 -5.35D-05 1.16D-03 2.11D-03 93.0 + d= 0,ls=0.0,diis 4 -128.8722914628 -1.53D-04 1.79D-06 4.45D-09 93.1 + d= 0,ls=0.0,diis 5 -128.8722914631 -3.41D-10 5.85D-08 5.71D-12 93.1 + + + Total DFT energy = -128.872291463111 + One electron energy = -182.441640442851 + Coulomb energy = 65.982333394643 + Exchange-Corr. energy = -12.412984414903 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999373954 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.101300D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999458 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.440055D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.572351 5 Ne s 3 0.510686 5 Ne s + 1 -0.258758 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-5.402458D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.804725 5 Ne pz 9 0.329868 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-5.402437D-01 Symmetry=b3u + MO Center= -9.9D-17, -6.2D-10, 4.5D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.804727 5 Ne px 7 0.329866 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-5.402416D-01 Symmetry=b2u + MO Center= 1.4D-20, 2.6D-27, -5.2D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.804728 5 Ne py 8 0.329863 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.145800D-01 Symmetry=b1u + MO Center= 2.6D-18, -2.4D-10, 4.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076047 5 Ne pz 6 -0.786835 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.145871D-01 Symmetry=b3u + MO Center= 1.5D-15, -2.4D-10, -4.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076048 5 Ne px 4 -0.786833 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.145942D-01 Symmetry=b2u + MO Center= 6.6D-22, -7.7D-27, 1.6D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076049 5 Ne py 5 -0.786831 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.078606D+00 Symmetry=ag + MO Center= -1.4D-15, -2.8D-40, -4.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.630095 5 Ne s 2 -1.475639 5 Ne s + 10 -0.549765 5 Ne dxx 13 -0.549766 5 Ne dyy + 15 -0.549764 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.651322D+00 Symmetry=ag + MO Center= 5.3D-19, -6.3D-26, 3.0D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707105 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.651322D+00 Symmetry=b2g + MO Center= -2.6D-18, -9.7D-28, 1.3D-19, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.651324D+00 Symmetry=b3g + MO Center= -8.8D-20, 2.4D-10, 1.1D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.651326D+00 Symmetry=b1g + MO Center= -6.7D-21, 8.5D-10, 7.7D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.651326D+00 Symmetry=ag + MO Center= 5.6D-18, 1.5D-40, 2.8D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.844711D+00 Symmetry=ag + MO Center= 2.9D-18, -3.7D-42, -1.5D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.645268 5 Ne s 10 -1.415030 5 Ne dxx + 13 -1.415031 5 Ne dyy 15 -1.415030 5 Ne dzz + 1 -0.439571 5 Ne s 2 0.397109 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.194057 -1.597029 -1.597029 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.194052 -1.597026 -1.597026 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.194063 -1.597032 -1.597032 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213876 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.540 0.815 36.867 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 0.2 + 2 2 0 0.43E-01 0.13E-02 0.2 + 3 3 0 0.29E-03 0.30E-02 0.2 + 4 4 1 0.31E-07 0.27E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.872291463111 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.279910993 a.u. 34.8282 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00066 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70632 + Occ. 5 b2u --- Virt. 6 b1u -0.70789 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.872291463111 + Excitation energy = 1.279910992974 + Excited state energy = -127.592380470137 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.540 0.815 36.867 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 0.2 + 2 2 0 0.10E-01 0.26E-01 0.2 + 3 3 0 0.35E-03 0.28E-04 0.2 + 4 4 1 0.28E-10 0.39E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.872291463111 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.228395751 a.u. 33.4264 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70697 + Occ. 5 b2u --- Virt. 6 b1u -0.70723 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.872291463111 + Excitation energy = 1.228395750552 + Excited state energy = -127.643895712559 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 94.6 + Time prior to 1st pass: 94.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996024 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.8995399636 -1.29D+02 3.86D-03 5.15D-02 94.7 + d= 0,ls=0.0,diis 2 -128.9000289052 -4.89D-04 1.74D-03 1.52D-03 94.8 + d= 0,ls=0.0,diis 3 -128.9000616469 -3.27D-05 8.10D-04 1.04D-03 94.9 + d= 0,ls=0.0,diis 4 -128.9001360109 -7.44D-05 5.21D-06 2.08D-08 94.9 + d= 0,ls=0.0,diis 5 -128.9001360126 -1.74D-09 2.84D-07 1.30D-10 95.0 + + + Total DFT energy = -128.900136012636 + One electron energy = -182.458557749526 + Coulomb energy = 66.001312708428 + Exchange-Corr. energy = -12.442890971537 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999376146 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.074194D+01 Symmetry=ag + MO Center= 3.3D-19, 2.9D-13, -3.6D-20, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999267 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.531126D+00 Symmetry=ag + MO Center= -1.6D-17, -6.2D-11, -3.4D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.571670 5 Ne s 3 0.514194 5 Ne s + 1 -0.259497 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.153690D-01 Symmetry=b1u + MO Center= -6.4D-35, 1.9D-33, 3.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.805156 5 Ne pz 9 0.329278 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.153669D-01 Symmetry=b3u + MO Center= 1.6D-17, 1.0D-32, -2.6D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.805157 5 Ne px 7 0.329276 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.153648D-01 Symmetry=b2u + MO Center= 4.7D-18, -1.1D-10, 1.1D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.805159 5 Ne py 8 0.329274 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.699652D-01 Symmetry=b1u + MO Center= -2.4D-18, -3.1D-10, -1.6D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.076228 5 Ne pz 6 -0.786394 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.699723D-01 Symmetry=b3u + MO Center= -2.3D-16, -3.1D-10, 4.6D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.076229 5 Ne px 4 -0.786392 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.699793D-01 Symmetry=b2u + MO Center= 3.8D-21, -8.6D-13, 1.1D-21, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.076229 5 Ne py 5 -0.786390 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.135500D+00 Symmetry=ag + MO Center= 2.2D-16, -3.5D-10, 1.6D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.641275 5 Ne s 2 -1.474262 5 Ne s + 10 -0.555935 5 Ne dxx 13 -0.555936 5 Ne dyy + 15 -0.555933 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.723682D+00 Symmetry=ag + MO Center= 9.8D-19, 3.8D-11, -1.2D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.723682D+00 Symmetry=b2g + MO Center= 2.4D-18, 1.2D-34, -4.6D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.723684D+00 Symmetry=b3g + MO Center= -1.1D-27, 3.1D-10, -1.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.723686D+00 Symmetry=b1g + MO Center= -5.4D-18, 3.1D-10, -1.4D-27, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.723686D+00 Symmetry=ag + MO Center= 1.1D-17, 4.8D-10, 1.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.918170D+00 Symmetry=ag + MO Center= -2.1D-18, 5.2D-12, 1.9D-17, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.633422 5 Ne s 10 -1.412623 5 Ne dxx + 13 -1.412624 5 Ne dyy 15 -1.412622 5 Ne dzz + 1 -0.439581 5 Ne s 2 0.403151 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.191507 -1.595754 -1.595754 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.191502 -1.595751 -1.595751 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.191513 -1.595756 -1.595756 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213876 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.615 0.870 40.418 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 0.2 + 2 2 0 0.44E-01 0.14E-02 0.2 + 3 3 0 0.22E-02 0.61E-02 0.2 + 4 4 1 0.11E-08 0.15E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.900136012636 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.287677161 a.u. 35.0395 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00038 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70666 + Occ. 5 b2u --- Virt. 6 b1u -0.70756 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.900136012636 + Excitation energy = 1.287677160965 + Excited state energy = -127.612458851671 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.615 0.870 40.418 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 0.2 + 2 2 0 0.23E-01 0.22E-01 0.2 + 3 3 0 0.17E-02 0.98E-04 0.2 + 4 4 1 0.18E-09 0.97E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.900136012636 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.242625598 a.u. 33.8136 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70726 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.900136012636 + Excitation energy = 1.242625597956 + Excited state energy = -127.657510414679 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ne user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Ne 0.50 49 3.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -128.50462544 + + Non-variational initial energy + ------------------------------ + + Total energy = -128.504625 + 1-e energy = -182.542959 + 2-e energy = 54.038334 + HOMO = -0.852608 + LUMO = 1.078252 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 96.5 + Time prior to 1st pass: 96.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996024 + Stack Space remaining (MW): 13.11 13106992 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -128.9180062019 -1.29D+02 4.45D-03 2.92D-02 96.5 + d= 0,ls=0.0,diis 2 -128.9183226102 -3.16D-04 2.35D-03 3.56D-03 96.6 + d= 0,ls=0.0,diis 3 -128.9184796481 -1.57D-04 9.11D-04 1.30D-03 96.7 + d= 0,ls=0.0,diis 4 -128.9185730480 -9.34D-05 5.23D-06 4.43D-08 96.8 + d= 0,ls=0.0,diis 5 -128.9185730511 -3.10D-09 7.85D-08 9.75D-12 96.9 + + + Total DFT energy = -128.918573051139 + One electron energy = -182.410206930218 + Coulomb energy = 65.947561232180 + Exchange-Corr. energy = -12.455927353102 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.999999368888 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 1.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 0.0 0.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-3.109816D+01 Symmetry=ag + MO Center= -5.6D-20, 2.8D-13, -1.1D-19, r^2= 9.5D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999702 5 Ne s + + Vector 2 Occ=2.000000D+00 E=-1.523528D+00 Symmetry=ag + MO Center= -1.9D-17, -6.0D-11, -2.8D-17, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.573146 5 Ne s 3 0.512891 5 Ne s + 1 -0.258964 5 Ne s + + Vector 3 Occ=2.000000D+00 E=-6.093295D-01 Symmetry=b1u + MO Center= -3.8D-18, -1.1D-10, 9.9D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.803735 5 Ne pz 9 0.331221 5 Ne pz + + Vector 4 Occ=2.000000D+00 E=-6.093274D-01 Symmetry=b3u + MO Center= 5.7D-17, -1.3D-10, 4.0D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.803736 5 Ne px 7 0.331219 5 Ne px + + Vector 5 Occ=2.000000D+00 E=-6.093253D-01 Symmetry=b2u + MO Center= -4.8D-18, -9.9D-11, 8.4D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.803738 5 Ne py 8 0.331216 5 Ne py + + Vector 6 Occ=0.000000D+00 E= 8.686517D-01 Symmetry=b1u + MO Center= -2.2D-34, -1.6D-34, -5.1D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.075632 5 Ne pz 6 -0.787846 5 Ne pz + + Vector 7 Occ=0.000000D+00 E= 8.686588D-01 Symmetry=b3u + MO Center= 3.7D-16, -3.0D-10, 3.7D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.075632 5 Ne px 4 -0.787844 5 Ne px + + Vector 8 Occ=0.000000D+00 E= 8.686658D-01 Symmetry=b2u + MO Center= 1.4D-22, -8.9D-13, -4.3D-28, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.075633 5 Ne py 5 -0.787843 5 Ne py + + Vector 9 Occ=0.000000D+00 E= 1.129118D+00 Symmetry=ag + MO Center= -3.7D-16, -3.6D-10, -4.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.637176 5 Ne s 2 -1.474450 5 Ne s + 10 -0.553487 5 Ne dxx 13 -0.553489 5 Ne dyy + 15 -0.553486 5 Ne dzz + + Vector 10 Occ=0.000000D+00 E= 2.720294D+00 Symmetry=ag + MO Center= -1.9D-17, 3.8D-11, -3.1D-17, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 Ne dzz 10 -0.707106 5 Ne dxx + 13 -0.258818 5 Ne dyy + + Vector 11 Occ=0.000000D+00 E= 2.720294D+00 Symmetry=b2g + MO Center= 3.9D-18, -9.7D-27, -7.7D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 Ne dxz + + Vector 12 Occ=0.000000D+00 E= 2.720296D+00 Symmetry=b3g + MO Center= -4.7D-20, 1.1D-10, -8.3D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 Ne dyz + + Vector 13 Occ=0.000000D+00 E= 2.720298D+00 Symmetry=b1g + MO Center= 4.8D-18, 4.3D-10, 3.6D-20, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 Ne dxy + + Vector 14 Occ=0.000000D+00 E= 2.720298D+00 Symmetry=ag + MO Center= -2.7D-17, 4.8D-10, 7.5D-18, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 Ne dyy 10 -0.707108 5 Ne dxx + 15 -0.258820 5 Ne dzz + + Vector 15 Occ=0.000000D+00 E= 4.919086D+00 Symmetry=ag + MO Center= 3.4D-18, 4.0D-12, -7.2D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.637779 5 Ne s 10 -1.413582 5 Ne dxx + 13 -1.413583 5 Ne dyy 15 -1.413582 5 Ne dzz + 1 -0.438905 5 Ne s 2 0.400375 5 Ne s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -3.201132 -1.600566 -1.600566 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.201127 -1.600563 -1.600563 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -3.201138 -1.600569 -1.600569 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214175 doubles + Available MA space size is 26213876 doubles + Length of a trial vector is 50 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 632525 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.609 0.869 40.218 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 0.2 + 2 2 0 0.46E-01 0.14E-02 0.2 + 3 3 0 0.99E-03 0.57E-02 0.2 + 4 4 1 0.16E-08 0.30E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.918573051139 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b3g 1.280114714 a.u. 34.8337 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00040 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 b1u --- Virt. 8 b2u 0.70663 + Occ. 5 b2u --- Virt. 6 b1u -0.70758 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.918573051139 + Excitation energy = 1.280114713694 + Excited state energy = -127.638458337446 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 b3g -0.609 0.869 40.218 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 0.2 + 2 2 0 0.36E-01 0.23E-01 0.2 + 3 3 0 0.22E-02 0.31E-03 0.2 + 4 4 1 0.17E-09 0.16E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -128.918573051139 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b3g 1.234095986 a.u. 33.5815 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 3 b1u --- Virt. 8 b2u -0.70696 + Occ. 5 b2u --- Virt. 6 b1u -0.70725 + + Target root = 1 + Target symmetry = none + Ground state energy = -128.918573051139 + Excitation energy = 1.234095986103 + Excited state energy = -127.684477065037 + + + Task times cpu: 1.8s wall: 1.8s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2.15e+04 2.15e+04 1.55e+06 1.79e+05 3.10e+05 1601 0 3.07e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 2.53e+08 3.62e+07 7.85e+07 2.88e+06 0.00e+00 2.46e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 3383800 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 48 + current total bytes 0 0 + maximum total bytes 1944840 22510312 + maximum total K-bytes 1945 22511 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 98.3s wall: 98.8s diff --git a/QA/tests/nwxc_mx_tddft_1xe/nwxc_mx_tddft_1xe.nw b/QA/tests/nwxc_mx_tddft_1xe/nwxc_mx_tddft_1xe.nw new file mode 100644 index 0000000000..9978abcbb4 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1xe/nwxc_mx_tddft_1xe.nw @@ -0,0 +1,967 @@ +# $Id: nwxc_nwdft_1xe.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Xe 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +# Uncontracted the 2 outer S-functions from the core shell. +basis +Xe S + 287346.8700000 0.0016071 + 43095.3010000 0.0123001 + 9784.1285000 0.0618025 + 2753.6384000 0.2153881 + 895.4391800 0.4621485 + 308.6236800 0.3863971 +Xe S + 583.9560900 -0.1143846 + 71.7851100 0.6332253 + 31.2157040 0.4410587 +Xe S + 57.1718900 -0.2722831 + 10.4504210 0.8478492 + 4.7963432 0.3049036 +Xe S + 9.6014044 -0.3450486 + 2.2451447 0.8196190 + 1.0382427 0.3896311 +Xe S + 1.7261286 0.2745400 + 0.3319892 -0.7609475 +Xe S + 0.1311516 1.0000000 +Xe P + 4259.5720000 0.0072162 + 1007.4760000 0.0556817 + 322.5573100 0.2335722 + 117.3065700 0.5044039 + 45.0438490 0.3665276 +Xe P + 171.1608300 -0.0253923 + 21.7103630 0.4944531 + 8.5862720 0.5735099 +Xe P + 3.9278209 -0.4347689 + 1.7347255 -0.5241963 + 0.7693813 -0.1184808 +Xe P + 0.5217671 0.3639488 + 0.2123886 0.5302511 +Xe P + 0.0817809 1.0000000 +Xe D + 443.5452000 -0.0123278 + 131.5612000 -0.0891627 + 19.6601230 -0.4998401 + 48.8163950 -0.3025428 + 7.9564419 -0.3134045 +Xe D + 6.8245385 -0.2537549 + 2.6049770 -0.5660708 + 0.9422192 -0.3511078 +Xe D + 0.2750000 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch 1.00 +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch 1.00 +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch 1.00 +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_1xe/nwxc_mx_tddft_1xe.out b/QA/tests/nwxc_mx_tddft_1xe/nwxc_mx_tddft_1xe.out new file mode 100644 index 0000000000..927e132801 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_1xe/nwxc_mx_tddft_1xe.out @@ -0,0 +1,32235 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_1xe.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_1xe.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Xe 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +# Uncontracted the 2 outer S-functions from the core shell. +basis +Xe S + 287346.8700000 0.0016071 + 43095.3010000 0.0123001 + 9784.1285000 0.0618025 + 2753.6384000 0.2153881 + 895.4391800 0.4621485 + 308.6236800 0.3863971 +Xe S + 583.9560900 -0.1143846 + 71.7851100 0.6332253 + 31.2157040 0.4410587 +Xe S + 57.1718900 -0.2722831 + 10.4504210 0.8478492 + 4.7963432 0.3049036 +Xe S + 9.6014044 -0.3450486 + 2.2451447 0.8196190 + 1.0382427 0.3896311 +Xe S + 1.7261286 0.2745400 + 0.3319892 -0.7609475 +Xe S + 0.1311516 1.0000000 +Xe P + 4259.5720000 0.0072162 + 1007.4760000 0.0556817 + 322.5573100 0.2335722 + 117.3065700 0.5044039 + 45.0438490 0.3665276 +Xe P + 171.1608300 -0.0253923 + 21.7103630 0.4944531 + 8.5862720 0.5735099 +Xe P + 3.9278209 -0.4347689 + 1.7347255 -0.5241963 + 0.7693813 -0.1184808 +Xe P + 0.5217671 0.3639488 + 0.2123886 0.5302511 +Xe P + 0.0817809 1.0000000 +Xe D + 443.5452000 -0.0123278 + 131.5612000 -0.0891627 + 19.6601230 -0.4998401 + 48.8163950 -0.3025428 + 7.9564419 -0.3134045 +Xe D + 6.8245385 -0.2537549 + 2.6049770 -0.5660708 + 0.9422192 -0.3511078 +Xe D + 0.2750000 1.0000000 +end + +tddft + cis + nroots 1 +end + +# LDA exchange + +set "dft:weight derivatives" T +dft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xbnl07 hfexch 1.00 + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamb88 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + direct + vectors input atomic + xc xcamlsd hfexch 1.00 + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + vectors input atomic + xc hcth +end +task tddft energy + +dft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + vectors input atomic + xc s12g +end +task tddft energy + +dft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + vectors input atomic + xc hse03 +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Wed Mar 26 13:13:00 2014 + + compiled = Tue_Mar_25_18:03:27_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_1xe.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bq 0.0100 0.00000000 0.00000000 10.00000000 + 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 + 3 bq -0.0100 0.00000000 10.00000000 0.00000000 + 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 + 5 Xe 54.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + Xe 131.904200 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 3 5 + + + XYZ format geometry + ------------------- + 5 + geometry + bq 0.00000000 0.00000000 10.00000000 + bq 0.00000000 0.00000000 -10.00000000 + bq 0.00000000 10.00000000 0.00000000 + bq 0.00000000 -10.00000000 0.00000000 + Xe 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + Xe (Xenon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.87346870E+05 0.001607 + 1 S 4.30953010E+04 0.012300 + 1 S 9.78412850E+03 0.061803 + 1 S 2.75363840E+03 0.215388 + 1 S 8.95439180E+02 0.462149 + 1 S 3.08623680E+02 0.386397 + + 2 S 5.83956090E+02 -0.114385 + 2 S 7.17851100E+01 0.633225 + 2 S 3.12157040E+01 0.441059 + + 3 S 5.71718900E+01 -0.272283 + 3 S 1.04504210E+01 0.847849 + 3 S 4.79634320E+00 0.304904 + + 4 S 9.60140440E+00 -0.345049 + 4 S 2.24514470E+00 0.819619 + 4 S 1.03824270E+00 0.389631 + + 5 S 1.72612860E+00 0.274540 + 5 S 3.31989200E-01 -0.760948 + + 6 S 1.31151600E-01 1.000000 + + 7 P 4.25957200E+03 0.007216 + 7 P 1.00747600E+03 0.055682 + 7 P 3.22557310E+02 0.233572 + 7 P 1.17306570E+02 0.504404 + 7 P 4.50438490E+01 0.366528 + + 8 P 1.71160830E+02 -0.025392 + 8 P 2.17103630E+01 0.494453 + 8 P 8.58627200E+00 0.573510 + + 9 P 3.92782090E+00 -0.434769 + 9 P 1.73472550E+00 -0.524196 + 9 P 7.69381300E-01 -0.118481 + + 10 P 5.21767100E-01 0.363949 + 10 P 2.12388600E-01 0.530251 + + 11 P 8.17809000E-02 1.000000 + + 12 D 4.43545200E+02 -0.012328 + 12 D 1.31561200E+02 -0.089163 + 12 D 1.96601230E+01 -0.499840 + 12 D 4.88163950E+01 -0.302543 + 12 D 7.95644190E+00 -0.313405 + + 13 D 6.82453850E+00 -0.253755 + 13 D 2.60497700E+00 -0.566071 + 13 D 9.42219200E-01 -0.351108 + + 14 D 2.75000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572768 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7222.8215415986 -7.22D+03 1.68D-02 1.40D+01 3.8 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7222.8340482785 -1.25D-02 1.97D-03 4.52D-03 3.9 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7222.8340734025 -2.51D-05 6.46D-04 7.88D-05 4.0 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7222.8340786440 -5.24D-06 2.36D-04 1.60D-05 4.1 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7222.8340811969 -2.55D-06 1.71D-05 7.28D-08 4.2 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7222.8340812128 -1.58D-08 1.84D-08 1.61D-12 4.4 + + + Total DFT energy = -7222.834081212777 + One electron energy = -9929.606429354157 + Coulomb energy = 2877.118591654689 + Exchange-Corr. energy = -170.346243513310 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000170779 + + Total iterative time = 2.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.017421D+00 Symmetry=b3u + MO Center= -1.4D-10, 3.9D-20, -4.6D-20, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.186947 5 Xe px 10 0.732697 5 Xe px + 7 -0.215326 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.017419D+00 Symmetry=b2u + MO Center= -3.5D-20, 1.3D-10, -3.5D-20, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.186947 5 Xe py 11 0.732697 5 Xe py + 8 -0.215326 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.238211D+00 Symmetry=ag + MO Center= -4.9D-18, 5.5D-19, -9.2D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.039988 5 Xe dzz 28 -0.761318 5 Xe dxx + 27 -0.417881 5 Xe dzz 22 0.305908 5 Xe dxx + 31 -0.278669 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.238211D+00 Symmetry=b2g + MO Center= -1.7D-17, -1.6D-27, -1.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.864852 5 Xe dxz 24 -0.749323 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.238209D+00 Symmetry=b3g + MO Center= 1.4D-27, 1.4D-17, -1.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.864852 5 Xe dyz 26 -0.749323 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.238208D+00 Symmetry=b1g + MO Center= -1.5D-17, 1.4D-17, 1.4D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.864852 5 Xe dxy 23 -0.749323 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.238207D+00 Symmetry=ag + MO Center= -6.5D-18, 7.7D-18, -1.1D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.039984 5 Xe dyy 28 -0.761328 5 Xe dxx + 25 -0.417880 5 Xe dyy 22 0.305912 5 Xe dxx + 33 -0.278657 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.250197D-01 Symmetry=ag + MO Center= 4.5D-18, -4.0D-18, 4.5D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695705 5 Xe s 4 0.629924 5 Xe s + 6 -0.467819 5 Xe s 3 -0.291312 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.650509D-01 Symmetry=b1u + MO Center= 1.1D-20, -1.1D-20, -6.6D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.925264 5 Xe pz 15 0.556288 5 Xe pz + 21 0.255518 5 Xe pz 12 0.252483 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.650399D-01 Symmetry=b3u + MO Center= -6.3D-12, -1.1D-20, 1.0D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.925288 5 Xe px 13 0.556298 5 Xe px + 19 0.255492 5 Xe px 10 0.252487 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-2.650288D-01 Symmetry=b2u + MO Center= 1.1D-20, 6.6D-12, 1.1D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.925312 5 Xe py 14 0.556308 5 Xe py + 20 0.255466 5 Xe py 11 0.252491 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.723541D-01 Symmetry=ag + MO Center= -9.2D-10, -1.2D-10, 5.1D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.916633 5 Xe s 5 1.750370 5 Xe s + 34 -1.214412 5 Xe dxx 37 -1.214486 5 Xe dyy + 39 -1.214338 5 Xe dzz 4 0.730925 5 Xe s + 28 0.653699 5 Xe dxx 31 0.653673 5 Xe dyy + 33 0.653724 5 Xe dzz 3 -0.391570 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.120263D-01 Symmetry=b1u + MO Center= 2.1D-21, -2.2D-21, -5.0D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.335803 5 Xe pz 18 1.229505 5 Xe pz + 15 0.500320 5 Xe pz 12 0.215302 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.120580D-01 Symmetry=b3u + MO Center= 9.3D-10, -1.7D-21, 2.0D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.335808 5 Xe px 16 1.229487 5 Xe px + 13 0.500309 5 Xe px 10 0.215297 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.120897D-01 Symmetry=b2u + MO Center= 2.5D-21, 1.1D-10, 2.4D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.335813 5 Xe py 17 1.229469 5 Xe py + 14 0.500298 5 Xe py 11 0.215292 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.099112D-01 Symmetry=ag + MO Center= 1.1D-18, -1.6D-19, 2.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013761 5 Xe dzz 34 -0.742015 5 Xe dxx + 33 0.348672 5 Xe dzz 37 -0.271496 5 Xe dyy + 28 -0.255338 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.099127D-01 Symmetry=b2g + MO Center= 4.5D-18, 2.4D-28, 4.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817695 5 Xe dxz 30 0.625311 5 Xe dxz + 24 -0.223631 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.099207D-01 Symmetry=b3g + MO Center= -2.4D-28, -3.8D-18, 3.8D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817695 5 Xe dyz 32 0.625310 5 Xe dyz + 26 -0.223630 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.099286D-01 Symmetry=b1g + MO Center= 3.8D-18, -3.8D-18, -2.5D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817695 5 Xe dxy 29 0.625310 5 Xe dxy + 23 -0.223630 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.099301D-01 Symmetry=ag + MO Center= 1.5D-18, -2.2D-18, 2.9D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013615 5 Xe dyy 34 -0.742127 5 Xe dxx + 31 0.348771 5 Xe dyy 39 -0.271737 5 Xe dzz + 28 -0.255226 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.151686D+00 Symmetry=ag + MO Center= 2.6D-19, -2.7D-19, 2.9D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.847197 5 Xe s 34 -2.752896 5 Xe dxx + 37 -2.752902 5 Xe dyy 39 -2.752890 5 Xe dzz + 28 1.509831 5 Xe dxx 31 1.509829 5 Xe dyy + 33 1.509834 5 Xe dzz 5 -1.339540 5 Xe s + 4 1.260444 5 Xe s 2 -0.153867 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.008296 -10.504148 -10.504148 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.008075 -10.504038 -10.504038 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.008516 -10.504258 -10.504258 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.265 0.172 11.902 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 3.0 + 2 2 0 0.13E-01 0.75E-03 3.0 + 3 3 0 0.14E-03 0.22E-03 3.0 + 4 4 1 0.16E-05 0.70E-08 3.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7222.834081212777 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.449025229 a.u. 12.2186 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04202 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32503 + + Occ. 27 b2u --- Virt. 28 ag 0.99880 + + Target root = 1 + Target symmetry = none + Ground state energy = -7222.834081212777 + Excitation energy = 0.449025229453 + Excited state energy = -7222.385055983324 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.265 0.172 11.902 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.13E-01 0.10+100 3.0 + 2 2 0 0.28E-02 0.60E-03 3.0 + 3 3 1 0.76E-04 0.25E-04 3.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7222.834081212777 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.421834066 a.u. 11.4787 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99782 + + Target root = 1 + Target symmetry = none + Ground state energy = -7222.834081212777 + Excitation energy = 0.421834066093 + Excited state energy = -7222.412247146684 + + + Task times cpu: 25.3s wall: 25.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 27.1 + Time prior to 1st pass: 27.1 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572768 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7231.2775907385 -7.23D+03 1.38D-02 3.70D+00 29.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7231.2841175835 -6.53D-03 9.05D-04 1.32D-03 29.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7231.2841311804 -1.36D-05 9.82D-05 1.91D-06 29.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7231.2841312937 -1.13D-07 3.37D-05 1.49D-07 30.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7231.2841313215 -2.78D-08 9.92D-06 3.46D-08 30.6 + + + Total DFT energy = -7231.284131321494 + One electron energy = -9930.205444990990 + Coulomb energy = 2877.758901775997 + Exchange-Corr. energy = -178.837588106501 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000170253 + + Total iterative time = 3.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.042774D+00 Symmetry=b3u + MO Center= 2.6D-13, 1.2D-23, -1.4D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188303 5 Xe px 10 0.732069 5 Xe px + 7 -0.214813 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.042772D+00 Symmetry=b2u + MO Center= -1.1D-23, -2.4D-13, -1.2D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188303 5 Xe py 11 0.732069 5 Xe py + 8 -0.214813 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.251857D+00 Symmetry=ag + MO Center= -4.5D-28, 2.0D-28, 8.1D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040523 5 Xe dzz 28 -0.761702 5 Xe dxx + 27 -0.417374 5 Xe dzz 22 0.305533 5 Xe dxx + 31 -0.278821 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.251856D+00 Symmetry=b2g + MO Center= -1.9D-23, -1.1D-35, -1.7D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.865808 5 Xe dxz 24 -0.748411 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.251855D+00 Symmetry=b3g + MO Center= 9.5D-36, 1.7D-23, -1.5D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.865808 5 Xe dyz 26 -0.748411 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.251853D+00 Symmetry=b1g + MO Center= -1.5D-23, 1.4D-23, 9.1D-36, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865808 5 Xe dxy 23 -0.748411 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.251853D+00 Symmetry=ag + MO Center= 3.5D-28, 4.4D-28, 1.4D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040515 5 Xe dyy 28 -0.761724 5 Xe dxx + 25 -0.417371 5 Xe dyy 22 0.305542 5 Xe dxx + 33 -0.278792 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.280891D-01 Symmetry=ag + MO Center= -1.1D-10, 1.1D-10, -1.2D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.693894 5 Xe s 4 0.628980 5 Xe s + 6 -0.457251 5 Xe s 3 -0.287286 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.687129D-01 Symmetry=b1u + MO Center= -4.6D-21, 3.8D-21, 1.2D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.925878 5 Xe pz 15 0.554863 5 Xe pz + 21 0.254851 5 Xe pz 12 0.251208 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.687018D-01 Symmetry=b3u + MO Center= 1.1D-10, 3.7D-21, -4.5D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.925902 5 Xe px 13 0.554873 5 Xe px + 19 0.254825 5 Xe px 10 0.251213 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-2.686908D-01 Symmetry=b2u + MO Center= -3.7D-21, -1.1D-10, -3.8D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.925926 5 Xe py 14 0.554882 5 Xe py + 20 0.254799 5 Xe py 11 0.251217 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.708736D-01 Symmetry=ag + MO Center= 7.8D-26, 6.9D-26, 1.1D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.930579 5 Xe s 5 1.745298 5 Xe s + 34 -1.221203 5 Xe dxx 37 -1.221280 5 Xe dyy + 39 -1.221126 5 Xe dzz 4 0.737985 5 Xe s + 28 0.659874 5 Xe dxx 31 0.659848 5 Xe dyy + 33 0.659900 5 Xe dzz 3 -0.389479 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.086594D-01 Symmetry=b1u + MO Center= 2.6D-23, -2.4D-23, -1.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.335930 5 Xe pz 18 1.229043 5 Xe pz + 15 0.498825 5 Xe pz 12 0.214134 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.086911D-01 Symmetry=b3u + MO Center= -1.9D-13, -3.6D-23, 4.4D-23, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.335935 5 Xe px 16 1.229025 5 Xe px + 13 0.498814 5 Xe px 10 0.214129 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.087227D-01 Symmetry=b2u + MO Center= -9.1D-24, 3.0D-14, -6.2D-24, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.335940 5 Xe py 17 1.229007 5 Xe py + 14 0.498803 5 Xe py 11 0.214124 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.049799D-01 Symmetry=ag + MO Center= -7.2D-27, -1.6D-27, 9.4D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013777 5 Xe dzz 34 -0.742056 5 Xe dxx + 33 0.347127 5 Xe dzz 37 -0.271462 5 Xe dyy + 28 -0.254221 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.049814D-01 Symmetry=b2g + MO Center= -1.8D-37, 9.4D-39, 2.8D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817736 5 Xe dxz 30 0.622549 5 Xe dxz + 24 -0.222185 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.049894D-01 Symmetry=b3g + MO Center= 8.2D-38, -4.3D-37, 1.6D-38, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817736 5 Xe dyz 32 0.622549 5 Xe dyz + 26 -0.222185 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.049975D-01 Symmetry=b1g + MO Center= -6.5D-37, -6.5D-37, -8.9D-38, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817736 5 Xe dxy 29 0.622548 5 Xe dxy + 23 -0.222184 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.049990D-01 Symmetry=ag + MO Center= -2.7D-27, -3.1D-26, -4.0D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013644 5 Xe dyy 34 -0.742119 5 Xe dxx + 31 0.347236 5 Xe dyy 39 -0.271783 5 Xe dzz + 28 -0.254088 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.150559D+00 Symmetry=ag + MO Center= -7.6D-26, -9.3D-27, -5.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.835959 5 Xe s 34 -2.749324 5 Xe dxx + 37 -2.749330 5 Xe dyy 39 -2.749318 5 Xe dzz + 28 1.505178 5 Xe dxx 31 1.505176 5 Xe dyy + 33 1.505180 5 Xe dzz 5 -1.342212 5 Xe s + 4 1.253193 5 Xe s 2 -0.153845 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.993074 -10.496537 -10.496537 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.992852 -10.496426 -10.496426 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.993296 -10.496648 -10.496648 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.269 0.171 11.961 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 3.2 + 2 2 0 0.13E-01 0.67E-03 3.2 + 3 3 0 0.15E-03 0.19E-03 3.2 + 4 4 1 0.18E-05 0.82E-08 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.284131321494 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.450304067 a.u. 12.2534 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04148 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32563 + + Occ. 27 b2u --- Virt. 28 ag 0.99890 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.284131321494 + Excitation energy = 0.450304066600 + Excited state energy = -7230.833827254894 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.269 0.171 11.961 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.15E-01 0.10+100 3.2 + 2 2 0 0.33E-02 0.72E-03 3.2 + 3 3 0 0.13E-03 0.39E-04 3.2 + 4 4 1 0.15E-06 0.15E-07 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.284131321494 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.422985059 a.u. 11.5100 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99730 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.284131321494 + Excitation energy = 0.422985058838 + Excited state energy = -7230.861146262656 + + + Task times cpu: 31.3s wall: 31.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 58.5 + Time prior to 1st pass: 58.5 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572768 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7229.8946469462 -7.23D+03 1.12D-02 2.94D+00 60.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7229.8984453560 -3.80D-03 1.68D-03 7.40D-04 61.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7229.9020882220 -3.64D-03 1.17D-03 4.17D-04 62.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7229.9021968197 -1.09D-04 3.78D-04 9.01D-05 62.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7229.9021934987 3.32D-06 6.12D-04 6.38D-05 63.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7229.9022140138 -2.05D-05 5.96D-05 4.38D-07 63.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7229.9022142885 -2.75D-07 5.66D-06 2.14D-09 64.5 + + + Total DFT energy = -7229.902214288517 + One electron energy = -9930.334523291083 + Coulomb energy = 2877.897296284277 + Exchange-Corr. energy = -177.464987281710 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000168688 + + Total iterative time = 6.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.229423D+00 Symmetry=b3u + MO Center= 3.0D-15, 3.8D-26, -4.4D-26, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188921 5 Xe px 10 0.731582 5 Xe px + 7 -0.214619 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.229421D+00 Symmetry=b2u + MO Center= -3.3D-26, -2.6D-15, -3.3D-26, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188921 5 Xe py 11 0.731582 5 Xe py + 8 -0.214619 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.352147D+00 Symmetry=ag + MO Center= -9.3D-18, -1.6D-31, 8.4D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040831 5 Xe dzz 28 -0.761920 5 Xe dxx + 27 -0.416760 5 Xe dzz 22 0.305081 5 Xe dxx + 31 -0.278910 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.352147D+00 Symmetry=b2g + MO Center= -5.7D-26, -4.9D-40, -3.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866356 5 Xe dxz 24 -0.747309 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.352146D+00 Symmetry=b3g + MO Center= -3.3D-29, 4.9D-26, -4.3D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866356 5 Xe dyz 26 -0.747309 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.352144D+00 Symmetry=b1g + MO Center= -4.3D-26, 2.5D-17, 4.1D-40, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866356 5 Xe dxy 23 -0.747309 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.352144D+00 Symmetry=ag + MO Center= -1.2D-17, 5.8D-30, 5.0D-31, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040819 5 Xe dyy 28 -0.761953 5 Xe dxx + 25 -0.416755 5 Xe dyy 22 0.305094 5 Xe dxx + 33 -0.278866 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.861943D-01 Symmetry=ag + MO Center= 7.1D-18, 2.7D-29, -3.0D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691711 5 Xe s 4 0.599135 5 Xe s + 6 -0.454330 5 Xe s 3 -0.283869 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.022905D-01 Symmetry=b1u + MO Center= -1.9D-25, 1.6D-25, -1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928615 5 Xe pz 15 0.555279 5 Xe pz + 12 0.250946 5 Xe pz 21 0.251873 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.022798D-01 Symmetry=b3u + MO Center= -2.0D-15, 2.0D-25, -2.2D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.928638 5 Xe px 13 0.555288 5 Xe px + 10 0.250950 5 Xe px 19 0.251848 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.022690D-01 Symmetry=b2u + MO Center= -1.5D-25, 1.4D-15, -1.4D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.928661 5 Xe py 14 0.555297 5 Xe py + 11 0.250954 5 Xe py 20 0.251822 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.031244D-01 Symmetry=ag + MO Center= -4.9D-09, 2.0D-09, 3.0D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.999584 5 Xe s 5 1.732556 5 Xe s + 34 -1.254644 5 Xe dxx 37 -1.254720 5 Xe dyy + 39 -1.254568 5 Xe dzz 4 0.753116 5 Xe s + 28 0.677100 5 Xe dxx 31 0.677074 5 Xe dyy + 33 0.677126 5 Xe dzz 3 -0.389476 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.364038D-01 Symmetry=b1u + MO Center= -3.6D-21, 2.6D-21, -3.0D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.336495 5 Xe pz 18 1.226976 5 Xe pz + 15 0.496979 5 Xe pz 12 0.212939 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.364347D-01 Symmetry=b3u + MO Center= 4.9D-09, -4.2D-20, 5.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.336500 5 Xe px 16 1.226959 5 Xe px + 13 0.496968 5 Xe px 10 0.212935 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.364655D-01 Symmetry=b2u + MO Center= 1.7D-20, -2.0D-09, 1.7D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.336505 5 Xe py 17 1.226941 5 Xe py + 14 0.496958 5 Xe py 11 0.212930 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.399106D-01 Symmetry=ag + MO Center= 1.7D-18, 1.3D-26, -7.6D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013792 5 Xe dzz 34 -0.742056 5 Xe dxx + 33 0.346261 5 Xe dzz 37 -0.271473 5 Xe dyy + 28 -0.253587 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.399120D-01 Symmetry=b2g + MO Center= 1.7D-28, -1.0D-37, 7.0D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817757 5 Xe dxz 30 0.620998 5 Xe dxz + 24 -0.221215 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.399201D-01 Symmetry=b3g + MO Center= 6.9D-29, -7.8D-36, -4.7D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817757 5 Xe dyz 32 0.620997 5 Xe dyz + 26 -0.221214 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.399282D-01 Symmetry=b1g + MO Center= 9.8D-29, -6.0D-18, -1.0D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817757 5 Xe dxy 29 0.620997 5 Xe dxy + 23 -0.221214 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.399297D-01 Symmetry=ag + MO Center= 2.3D-18, -7.0D-26, 2.4D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013652 5 Xe dyy 34 -0.742136 5 Xe dxx + 31 0.346371 5 Xe dyy 39 -0.271779 5 Xe dzz + 28 -0.253455 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.200981D+00 Symmetry=ag + MO Center= 5.4D-19, 8.4D-25, -1.5D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.797430 5 Xe s 34 -2.747195 5 Xe dxx + 37 -2.747201 5 Xe dyy 39 -2.747189 5 Xe dzz + 28 1.542232 5 Xe dxx 31 1.542230 5 Xe dyy + 33 1.542234 5 Xe dzz 5 -1.400604 5 Xe s + 4 1.324061 5 Xe s 2 -0.152538 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.968641 -10.484321 -10.484321 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.968426 -10.484213 -10.484213 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.968856 -10.484428 -10.484428 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.302 0.203 13.752 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 6.6 + 2 2 0 0.81E-02 0.33E-03 6.6 + 3 3 0 0.41E-03 0.18E-04 6.6 + 4 4 1 0.84E-05 0.41E-07 6.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7229.902214288517 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.464776926 a.u. 12.6472 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.05280 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.34343 + + Occ. 27 b2u --- Virt. 28 ag -0.99955 + + Target root = 1 + Target symmetry = none + Ground state energy = -7229.902214288517 + Excitation energy = 0.464776926264 + Excited state energy = -7229.437437362253 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.302 0.203 13.752 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.30E-01 0.10+100 6.6 + 2 2 0 0.58E-02 0.18E-02 6.6 + 3 3 0 0.20E-02 0.21E-03 6.6 + 4 4 1 0.89E-04 0.19E-05 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7229.902214288517 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.436270069 a.u. 11.8715 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 25 b1u --- Virt. 34 b3g 0.05291 + Occ. 26 b3u --- Virt. 35 b1g 0.05290 + Occ. 27 b2u --- Virt. 28 ag 0.99416 + Occ. 27 b2u --- Virt. 36 ag 0.05898 + + Target root = 1 + Target symmetry = none + Ground state energy = -7229.902214288517 + Excitation energy = 0.436270068774 + Excited state energy = -7229.465944219744 + + + Task times cpu: 60.9s wall: 61.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 119.4 + Time prior to 1st pass: 119.4 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572768 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7229.8291555471 -7.23D+03 1.07D-02 2.58D+00 121.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7229.8327490743 -3.59D-03 1.27D-03 5.90D-04 122.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7229.8363259238 -3.58D-03 7.98D-04 4.59D-04 122.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7229.8364229039 -9.70D-05 5.40D-04 1.73D-04 123.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7229.8364565939 -3.37D-05 5.37D-04 5.14D-05 124.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7229.8364729542 -1.64D-05 6.47D-05 5.24D-07 124.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7229.8364732649 -3.11D-07 5.88D-06 2.35D-09 125.4 + + + Total DFT energy = -7229.836473264880 + One electron energy = -9930.173661734207 + Coulomb energy = 2877.733018619533 + Exchange-Corr. energy = -177.395830150205 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000169180 + + Total iterative time = 6.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.242508D+00 Symmetry=b3u + MO Center= -4.0D-10, 2.1D-19, -2.4D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188870 5 Xe px 10 0.731532 5 Xe px + 7 -0.214605 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.242506D+00 Symmetry=b2u + MO Center= -1.8D-19, 3.5D-10, -1.8D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188870 5 Xe py 11 0.731532 5 Xe py + 8 -0.214605 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.358163D+00 Symmetry=ag + MO Center= -7.7D-25, 2.6D-25, 1.2D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040781 5 Xe dzz 28 -0.761885 5 Xe dxx + 27 -0.416757 5 Xe dzz 22 0.305080 5 Xe dxx + 31 -0.278895 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.358163D+00 Symmetry=b2g + MO Center= -1.5D-20, -1.2D-30, -1.4D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866267 5 Xe dxz 24 -0.747305 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.358161D+00 Symmetry=b3g + MO Center= 1.3D-30, 1.3D-20, -1.2D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866267 5 Xe dyz 26 -0.747305 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.358160D+00 Symmetry=b1g + MO Center= -1.1D-20, 1.2D-20, 1.3D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866267 5 Xe dxy 23 -0.747305 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.358159D+00 Symmetry=ag + MO Center= 3.7D-25, 4.4D-25, 1.4D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040770 5 Xe dyy 28 -0.761916 5 Xe dxx + 25 -0.416753 5 Xe dyy 22 0.305092 5 Xe dxx + 33 -0.278855 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.905282D-01 Symmetry=ag + MO Center= -1.4D-10, 1.3D-10, -1.4D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691548 5 Xe s 4 0.594901 5 Xe s + 6 -0.457588 5 Xe s 3 -0.283433 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.047686D-01 Symmetry=b1u + MO Center= 6.9D-20, -7.2D-20, 1.2D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.927203 5 Xe pz 15 0.554778 5 Xe pz + 21 0.253410 5 Xe pz 12 0.250727 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.047579D-01 Symmetry=b3u + MO Center= 1.2D-10, -7.0D-20, 6.7D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.927226 5 Xe px 13 0.554787 5 Xe px + 19 0.253385 5 Xe px 10 0.250731 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.047472D-01 Symmetry=b2u + MO Center= 7.6D-20, -1.2D-10, 7.5D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.927250 5 Xe py 14 0.554796 5 Xe py + 20 0.253359 5 Xe py 11 0.250735 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.042177D-01 Symmetry=ag + MO Center= -4.9D-09, 2.0D-09, 2.5D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.009150 5 Xe s 5 1.731075 5 Xe s + 34 -1.259306 5 Xe dxx 37 -1.259381 5 Xe dyy + 39 -1.259232 5 Xe dzz 4 0.754806 5 Xe s + 28 0.679205 5 Xe dxx 31 0.679179 5 Xe dyy + 33 0.679230 5 Xe dzz 3 -0.389504 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.377417D-01 Symmetry=b1u + MO Center= 1.5D-20, -1.6D-20, -2.4D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.336205 5 Xe pz 18 1.228044 5 Xe pz + 15 0.497663 5 Xe pz 12 0.213240 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.377725D-01 Symmetry=b3u + MO Center= 4.9D-09, -6.2D-20, 7.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.336209 5 Xe px 16 1.228026 5 Xe px + 13 0.497652 5 Xe px 10 0.213236 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.378033D-01 Symmetry=b2u + MO Center= 3.9D-20, -2.0D-09, 3.9D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.336214 5 Xe py 17 1.228009 5 Xe py + 14 0.497642 5 Xe py 11 0.213231 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.431730D-01 Symmetry=ag + MO Center= -1.1D-25, 6.7D-26, -3.0D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013790 5 Xe dzz 34 -0.742055 5 Xe dxx + 33 0.346410 5 Xe dzz 37 -0.271475 5 Xe dyy + 28 -0.253694 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.431745D-01 Symmetry=b2g + MO Center= -9.4D-35, 1.6D-36, 4.2D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817754 5 Xe dxz 30 0.621264 5 Xe dxz + 24 -0.221325 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.431826D-01 Symmetry=b3g + MO Center= -1.2D-36, 4.6D-35, 4.0D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817754 5 Xe dyz 32 0.621263 5 Xe dyz + 26 -0.221325 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.431907D-01 Symmetry=b1g + MO Center= 3.0D-35, -2.7D-34, -2.5D-39, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817754 5 Xe dxy 29 0.621263 5 Xe dxy + 23 -0.221325 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.431922D-01 Symmetry=ag + MO Center= -4.9D-25, -1.6D-25, 1.7D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013651 5 Xe dyy 34 -0.742135 5 Xe dxx + 31 0.346519 5 Xe dyy 39 -0.271776 5 Xe dzz + 28 -0.253565 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.205196D+00 Symmetry=ag + MO Center= -1.6D-23, 3.2D-24, 7.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.791047 5 Xe s 34 -2.746481 5 Xe dxx + 37 -2.746487 5 Xe dyy 39 -2.746475 5 Xe dzz + 28 1.546215 5 Xe dxx 31 1.546213 5 Xe dyy + 33 1.546218 5 Xe dzz 5 -1.407629 5 Xe s + 4 1.332010 5 Xe s 2 -0.152379 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.996563 -10.498282 -10.498282 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.996348 -10.498174 -10.498174 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.996779 -10.498390 -10.498390 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.305 0.204 13.850 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 6.6 + 2 2 0 0.81E-02 0.34E-03 6.5 + 3 3 0 0.42E-03 0.19E-04 6.5 + 4 4 1 0.10E-04 0.42E-07 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7229.836473264880 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.464741696 a.u. 12.6463 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.05401 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.34420 + + Occ. 27 b2u --- Virt. 28 ag -0.99955 + + Target root = 1 + Target symmetry = none + Ground state energy = -7229.836473264880 + Excitation energy = 0.464741695879 + Excited state energy = -7229.371731569001 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.305 0.204 13.850 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 6.6 + 2 2 0 0.56E-02 0.18E-02 6.5 + 3 3 0 0.22E-02 0.21E-03 6.6 + 4 4 0 0.11E-03 0.26E-05 6.5 + 5 5 1 0.63E-06 0.30E-08 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7229.836473264880 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.436211293 a.u. 11.8699 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 25 b1u --- Virt. 34 b3g 0.05130 + Occ. 26 b3u --- Virt. 35 b1g 0.05129 + Occ. 27 b2u --- Virt. 28 ag 0.99439 + Occ. 27 b2u --- Virt. 36 ag 0.05718 + + Target root = 1 + Target symmetry = none + Ground state energy = -7229.836473264880 + Excitation energy = 0.436211293438 + Excited state energy = -7229.400261971442 + + + Task times cpu: 66.9s wall: 66.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 186.2 + Time prior to 1st pass: 186.2 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572768 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7231.3440353988 -7.23D+03 1.39D-02 3.70D+00 188.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7231.3506722837 -6.64D-03 9.86D-04 1.36D-03 188.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7231.3506779997 -5.72D-06 2.45D-04 1.07D-05 189.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7231.3506784932 -4.93D-07 1.00D-04 2.79D-06 189.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7231.3506789216 -4.28D-07 9.76D-06 2.42D-08 189.7 + + + Total DFT energy = -7231.350678921599 + One electron energy = -9930.155794528286 + Coulomb energy = 2877.707973684257 + Exchange-Corr. energy = -178.902858077571 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000170600 + + Total iterative time = 3.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.043796D+00 Symmetry=b3u + MO Center= -4.2D-10, 2.7D-19, -3.1D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188291 5 Xe px 10 0.732072 5 Xe px + 7 -0.214813 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.043795D+00 Symmetry=b2u + MO Center= -2.3D-19, 3.7D-10, -2.3D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188291 5 Xe py 11 0.732072 5 Xe py + 8 -0.214813 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.253044D+00 Symmetry=ag + MO Center= -1.1D-24, 3.9D-25, 1.7D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040526 5 Xe dzz 28 -0.761703 5 Xe dxx + 27 -0.417377 5 Xe dzz 22 0.305535 5 Xe dxx + 31 -0.278822 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.253043D+00 Symmetry=b2g + MO Center= -1.9D-20, -1.8D-30, -1.8D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.865812 5 Xe dxz 24 -0.748417 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.253042D+00 Symmetry=b3g + MO Center= 1.9D-30, 1.7D-20, -1.5D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.865812 5 Xe dyz 26 -0.748417 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.253040D+00 Symmetry=b1g + MO Center= -1.5D-20, 1.6D-20, 2.0D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865812 5 Xe dxy 23 -0.748417 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.253040D+00 Symmetry=ag + MO Center= 5.9D-25, 7.6D-25, 2.1D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040517 5 Xe dyy 28 -0.761726 5 Xe dxx + 25 -0.417374 5 Xe dyy 22 0.305545 5 Xe dxx + 33 -0.278792 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.289300D-01 Symmetry=ag + MO Center= -1.1D-10, 1.1D-10, -1.1D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694986 5 Xe s 4 0.629140 5 Xe s + 6 -0.457503 5 Xe s 3 -0.287466 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.693924D-01 Symmetry=b1u + MO Center= 8.2D-20, -8.3D-20, 9.5D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.924831 5 Xe pz 15 0.554453 5 Xe pz + 21 0.255988 5 Xe pz 12 0.251038 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.693813D-01 Symmetry=b3u + MO Center= 9.4D-11, -8.1D-20, 7.8D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.924855 5 Xe px 13 0.554463 5 Xe px + 19 0.255962 5 Xe px 10 0.251042 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-2.693703D-01 Symmetry=b2u + MO Center= 8.8D-20, -9.3D-11, 8.6D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.924879 5 Xe py 14 0.554472 5 Xe py + 20 0.255936 5 Xe py 11 0.251046 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.697535D-01 Symmetry=ag + MO Center= -4.6D-09, 1.5D-09, 5.7D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.936558 5 Xe s 5 1.742549 5 Xe s + 34 -1.224080 5 Xe dxx 37 -1.224157 5 Xe dyy + 39 -1.224004 5 Xe dzz 4 0.742116 5 Xe s + 28 0.662969 5 Xe dxx 31 0.662943 5 Xe dyy + 33 0.662994 5 Xe dzz 3 -0.389397 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.045047D-01 Symmetry=b1u + MO Center= 1.5D-20, -1.6D-20, -5.5D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.335713 5 Xe pz 18 1.229831 5 Xe pz + 15 0.499308 5 Xe pz 12 0.214357 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.045359D-01 Symmetry=b3u + MO Center= 4.6D-09, -5.7D-20, 7.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.335718 5 Xe px 16 1.229813 5 Xe px + 13 0.499297 5 Xe px 10 0.214352 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.045672D-01 Symmetry=b2u + MO Center= 3.6D-20, -1.5D-09, 3.6D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.335723 5 Xe py 17 1.229795 5 Xe py + 14 0.499286 5 Xe py 11 0.214347 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.047627D-01 Symmetry=ag + MO Center= -3.1D-25, 3.0D-26, -6.0D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013778 5 Xe dzz 34 -0.742050 5 Xe dxx + 33 0.347120 5 Xe dzz 37 -0.271470 5 Xe dyy + 28 -0.254214 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.047642D-01 Symmetry=b2g + MO Center= -2.5D-35, -1.9D-40, -4.8D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817736 5 Xe dxz 30 0.622536 5 Xe dxz + 24 -0.222181 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.047722D-01 Symmetry=b3g + MO Center= -2.3D-39, -3.0D-36, -6.3D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817736 5 Xe dyz 32 0.622536 5 Xe dyz + 26 -0.222181 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.047803D-01 Symmetry=b1g + MO Center= 2.1D-35, 3.2D-34, 1.1D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817736 5 Xe dxy 29 0.622535 5 Xe dxy + 23 -0.222181 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.047818D-01 Symmetry=ag + MO Center= 3.8D-25, 2.1D-25, -3.1D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013642 5 Xe dyy 34 -0.742125 5 Xe dxx + 31 0.347228 5 Xe dyy 39 -0.271776 5 Xe dzz + 28 -0.254084 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.148872D+00 Symmetry=ag + MO Center= 1.4D-23, 5.6D-26, -5.3D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.831903 5 Xe s 34 -2.748504 5 Xe dxx + 37 -2.748510 5 Xe dyy 39 -2.748498 5 Xe dzz + 28 1.505390 5 Xe dxx 31 1.505388 5 Xe dyy + 33 1.505392 5 Xe dzz 5 -1.343996 5 Xe s + 4 1.254211 5 Xe s 2 -0.153790 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.008646 -10.504323 -10.504323 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.008424 -10.504212 -10.504212 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.008867 -10.504434 -10.504434 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.269 0.170 11.949 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 3.2 + 2 2 0 0.13E-01 0.68E-03 3.2 + 3 3 0 0.13E-03 0.19E-03 3.2 + 4 4 1 0.15E-05 0.42E-08 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.350678921599 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.450957480 a.u. 12.2712 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.04308 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32710 + + Occ. 27 b2u --- Virt. 28 ag -0.99885 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.350678921599 + Excitation energy = 0.450957479549 + Excited state energy = -7230.899721442051 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.269 0.170 11.949 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 3.2 + 2 2 0 0.35E-02 0.73E-03 3.3 + 3 3 0 0.11E-03 0.39E-04 3.2 + 4 4 1 0.13E-06 0.12E-07 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.350678921599 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.423622371 a.u. 11.5274 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99721 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.350678921599 + Excitation energy = 0.423622371369 + Excited state energy = -7230.927056550230 + + + Task times cpu: 31.1s wall: 31.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 217.3 + Time prior to 1st pass: 217.3 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.176D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572768 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7231.2271513368 -7.23D+03 1.39D-02 3.79D+00 219.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7231.2339576086 -6.81D-03 1.30D-03 1.49D-03 219.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7231.2339646245 -7.02D-06 5.91D-04 5.44D-05 220.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7231.2339696969 -5.07D-06 2.13D-04 1.33D-05 220.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7231.2339719478 -2.25D-06 8.68D-06 1.78D-08 220.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7231.2339719518 -4.06D-09 1.30D-08 5.70D-12 221.1 + + + Total DFT energy = -7231.233971951850 + One electron energy = -9930.064088710496 + Coulomb energy = 2877.613480252677 + Exchange-Corr. energy = -178.783363494031 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000171114 + + Total iterative time = 3.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.044967D+00 Symmetry=b3u + MO Center= -4.2D-10, 2.6D-19, -3.0D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188277 5 Xe px 10 0.732082 5 Xe px + 7 -0.214820 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.044965D+00 Symmetry=b2u + MO Center= -2.3D-19, 3.7D-10, -2.3D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188277 5 Xe py 11 0.732082 5 Xe py + 8 -0.214820 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.254359D+00 Symmetry=ag + MO Center= -1.0D-24, 3.6D-25, 1.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040533 5 Xe dzz 28 -0.761697 5 Xe dxx + 27 -0.417390 5 Xe dzz 22 0.305540 5 Xe dxx + 31 -0.278835 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.254358D+00 Symmetry=b2g + MO Center= -1.9D-20, -2.0D-30, -1.8D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.865819 5 Xe dxz 24 -0.748438 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.254357D+00 Symmetry=b3g + MO Center= 2.0D-30, 1.6D-20, -1.4D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.865819 5 Xe dyz 26 -0.748438 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.254355D+00 Symmetry=b1g + MO Center= -1.4D-20, 1.5D-20, 2.1D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865819 5 Xe dxy 23 -0.748438 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.254355D+00 Symmetry=ag + MO Center= 5.4D-25, 6.9D-25, 1.9D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040518 5 Xe dyy 28 -0.761738 5 Xe dxx + 25 -0.417384 5 Xe dyy 22 0.305557 5 Xe dxx + 33 -0.278781 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.297644D-01 Symmetry=ag + MO Center= -1.0D-10, 1.0D-10, -1.0D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696398 5 Xe s 4 0.628494 5 Xe s + 6 -0.458436 5 Xe s 3 -0.287685 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.700795D-01 Symmetry=b1u + MO Center= 6.9D-20, -6.9D-20, 9.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.923424 5 Xe pz 15 0.553899 5 Xe pz + 21 0.257515 5 Xe pz 12 0.250807 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.700685D-01 Symmetry=b3u + MO Center= 8.9D-11, -6.8D-20, 6.6D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.923448 5 Xe px 13 0.553908 5 Xe px + 19 0.257489 5 Xe px 10 0.250812 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-2.700574D-01 Symmetry=b2u + MO Center= 7.4D-20, -8.8D-11, 7.2D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.923472 5 Xe py 14 0.553918 5 Xe py + 20 0.257463 5 Xe py 11 0.250816 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.678024D-01 Symmetry=ag + MO Center= -3.6D-09, 3.5D-09, 3.1D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.950263 5 Xe s 5 1.737082 5 Xe s + 34 -1.230731 5 Xe dxx 37 -1.230806 5 Xe dyy + 39 -1.230656 5 Xe dzz 4 0.750543 5 Xe s + 28 0.669397 5 Xe dxx 31 0.669372 5 Xe dyy + 33 0.669423 5 Xe dzz 3 -0.389360 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.997845D-01 Symmetry=b1u + MO Center= 1.3D-20, -1.4D-20, -3.0D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.335419 5 Xe pz 18 1.230887 5 Xe pz + 15 0.499955 5 Xe pz 12 0.214657 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.998155D-01 Symmetry=b3u + MO Center= 3.6D-09, -4.8D-20, 5.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.335424 5 Xe px 16 1.230869 5 Xe px + 13 0.499944 5 Xe px 10 0.214652 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.998464D-01 Symmetry=b2u + MO Center= 4.9D-20, -3.5D-09, 5.0D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.335429 5 Xe py 17 1.230851 5 Xe py + 14 0.499933 5 Xe py 11 0.214647 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.046321D-01 Symmetry=ag + MO Center= 3.7D-26, 6.9D-26, -1.6D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013781 5 Xe dzz 34 -0.742043 5 Xe dxx + 33 0.347109 5 Xe dzz 37 -0.271482 5 Xe dyy + 28 -0.254202 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.046336D-01 Symmetry=b2g + MO Center= 1.1D-35, 1.5D-38, -2.8D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817736 5 Xe dxz 30 0.622514 5 Xe dxz + 24 -0.222177 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.046417D-01 Symmetry=b3g + MO Center= 1.2D-36, -4.2D-35, 6.6D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817736 5 Xe dyz 32 0.622514 5 Xe dyz + 26 -0.222177 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.046497D-01 Symmetry=b1g + MO Center= 5.9D-35, 1.5D-34, 1.1D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817736 5 Xe dxy 29 0.622513 5 Xe dxy + 23 -0.222177 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.046512D-01 Symmetry=ag + MO Center= 1.8D-25, 4.0D-25, -8.6D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013640 5 Xe dyy 34 -0.742132 5 Xe dxx + 31 0.347215 5 Xe dyy 39 -0.271764 5 Xe dzz + 28 -0.254078 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.146142D+00 Symmetry=ag + MO Center= 8.9D-24, 3.4D-24, -1.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.822560 5 Xe s 34 -2.746684 5 Xe dxx + 37 -2.746690 5 Xe dyy 39 -2.746677 5 Xe dzz + 28 1.506485 5 Xe dxx 31 1.506482 5 Xe dyy + 33 1.506487 5 Xe dzz 5 -1.349082 5 Xe s + 4 1.257443 5 Xe s 2 -0.153670 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.030376 -10.515188 -10.515188 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.030154 -10.515077 -10.515077 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.030599 -10.515299 -10.515299 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.270 0.168 11.915 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 3.2 + 2 2 0 0.12E-01 0.69E-03 3.2 + 3 3 0 0.12E-03 0.20E-03 3.2 + 4 4 1 0.16E-05 0.34E-08 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.233971951850 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.451240078 a.u. 12.2789 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.04530 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.32870 + + Occ. 27 b2u --- Virt. 28 ag -0.99879 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.233971951850 + Excitation energy = 0.451240077551 + Excited state energy = -7230.782731874299 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.270 0.168 11.915 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 3.2 + 2 2 0 0.38E-02 0.74E-03 3.2 + 3 3 0 0.10E-03 0.40E-04 3.2 + 4 4 1 0.17E-06 0.72E-08 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.233971951850 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.423908317 a.u. 11.5351 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99711 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.233971951850 + Excitation energy = 0.423908316582 + Excited state energy = -7230.810063635268 + + + Task times cpu: 31.3s wall: 31.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 247.4 + Time prior to 1st pass: 247.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774738 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7223.4263420212 -7.22D+03 1.62D-02 1.40D+01 248.7 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7223.4379913200 -1.16D-02 1.98D-03 3.70D-03 249.9 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7223.4380130886 -2.18D-05 1.68D-04 1.02D-05 251.1 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7223.4380138786 -7.90D-07 4.18D-05 6.09D-07 252.3 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7223.4380139249 -4.63D-08 4.50D-06 1.79D-09 253.5 + + + Total DFT energy = -7223.438013924887 + One electron energy = -9929.791572191712 + Coulomb energy = 2877.307688458573 + Exchange-Corr. energy = -170.954130191748 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000165984 + + Total iterative time = 6.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.306043D+00 Symmetry=b3u + MO Center= -1.0D-12, 2.0D-24, -2.4D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.185922 5 Xe px 10 0.732362 5 Xe px + 7 -0.215261 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.306041D+00 Symmetry=b2u + MO Center= -1.8D-24, 9.2D-13, -1.8D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.185922 5 Xe py 11 0.732362 5 Xe py + 8 -0.215261 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.491245D+00 Symmetry=ag + MO Center= 1.1D-28, -6.8D-29, -2.0D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.039558 5 Xe dzz 28 -0.761012 5 Xe dxx + 27 -0.417669 5 Xe dzz 22 0.305756 5 Xe dxx + 31 -0.278546 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.491244D+00 Symmetry=b2g + MO Center= -5.0D-25, -4.1D-37, -4.3D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.864085 5 Xe dxz 24 -0.748944 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.491243D+00 Symmetry=b3g + MO Center= 3.1D-37, 4.5D-25, -4.0D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.864086 5 Xe dyz 26 -0.748944 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.491241D+00 Symmetry=b1g + MO Center= -3.8D-25, 3.7D-25, 3.4D-37, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.864086 5 Xe dxy 23 -0.748944 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.491241D+00 Symmetry=ag + MO Center= 8.8D-29, 5.6D-29, 5.6D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.039559 5 Xe dyy 28 -0.761008 5 Xe dxx + 25 -0.417670 5 Xe dyy 22 0.305754 5 Xe dxx + 33 -0.278552 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-8.744773D-01 Symmetry=ag + MO Center= 3.2D-09, -2.7D-09, 3.1D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.657904 5 Xe s 4 0.602663 5 Xe s + 6 -0.535980 5 Xe s 3 -0.282342 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.340499D-01 Symmetry=b1u + MO Center= 1.7D-19, -1.4D-19, -3.2D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.941132 5 Xe pz 15 0.564476 5 Xe pz + 12 0.256294 5 Xe pz 21 0.238172 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.340400D-01 Symmetry=b3u + MO Center= -3.2D-09, -1.3D-19, 1.7D-19, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.941154 5 Xe px 13 0.564484 5 Xe px + 10 0.256297 5 Xe px 19 0.238148 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-4.340301D-01 Symmetry=b2u + MO Center= 1.1D-19, 2.8D-09, 1.2D-19, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.941175 5 Xe py 14 0.564493 5 Xe py + 11 0.256301 5 Xe py 20 0.238124 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.863989D-01 Symmetry=ag + MO Center= 2.2D-10, -2.4D-10, 3.3D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.096320 5 Xe s 5 1.705489 5 Xe s + 34 -1.306151 5 Xe dxx 37 -1.306211 5 Xe dyy + 39 -1.306091 5 Xe dzz 4 0.823468 5 Xe s + 28 0.722809 5 Xe dxx 31 0.722789 5 Xe dyy + 33 0.722830 5 Xe dzz 3 -0.395934 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.194847D-01 Symmetry=b1u + MO Center= -1.3D-20, 1.1D-20, -2.7D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.339005 5 Xe pz 18 1.217402 5 Xe pz + 15 0.493526 5 Xe pz 12 0.212258 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.195152D-01 Symmetry=b3u + MO Center= -1.6D-10, 9.7D-21, -1.3D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.339009 5 Xe px 16 1.217386 5 Xe px + 13 0.493516 5 Xe px 10 0.212254 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.195458D-01 Symmetry=b2u + MO Center= -8.7D-21, 1.8D-10, -9.6D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.339013 5 Xe py 17 1.217369 5 Xe py + 14 0.493506 5 Xe py 11 0.212249 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.567711D-01 Symmetry=ag + MO Center= -4.5D-27, -7.0D-26, -2.7D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013736 5 Xe dzz 34 -0.742000 5 Xe dxx + 33 0.349954 5 Xe dzz 37 -0.271515 5 Xe dyy + 28 -0.256264 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.567725D-01 Symmetry=b2g + MO Center= -3.2D-35, 6.4D-39, 3.4D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817660 5 Xe dxz 30 0.627599 5 Xe dxz + 24 -0.224559 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.567805D-01 Symmetry=b3g + MO Center= 1.7D-39, 4.4D-35, -5.1D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817660 5 Xe dyz 32 0.627599 5 Xe dyz + 26 -0.224559 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.567885D-01 Symmetry=b1g + MO Center= -6.3D-35, 1.8D-35, 1.3D-39, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817660 5 Xe dxy 29 0.627598 5 Xe dxy + 23 -0.224559 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.567900D-01 Symmetry=ag + MO Center= 2.2D-25, -1.3D-25, -8.8D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013601 5 Xe dyy 34 -0.742114 5 Xe dxx + 31 0.350042 5 Xe dyy 39 -0.271708 5 Xe dzz + 28 -0.256168 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.324027D+00 Symmetry=ag + MO Center= 1.0D-25, -1.1D-24, 2.1D-24, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.722733 5 Xe s 34 -2.732115 5 Xe dxx + 37 -2.732120 5 Xe dyy 39 -2.732109 5 Xe dzz + 28 1.552288 5 Xe dxx 31 1.552286 5 Xe dyy + 33 1.552290 5 Xe dzz 5 -1.445193 5 Xe s + 4 1.348294 5 Xe s 2 -0.152835 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.842492 -10.421246 -10.421246 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.842293 -10.421146 -10.421146 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.842691 -10.421346 -10.421346 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26213720 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.434 0.286 19.604 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.35E-01 0.10+100 3.0 + 2 2 0 0.40E-02 0.14E-02 3.0 + 3 3 0 0.83E-03 0.22E-04 3.0 + 4 4 0 0.13E-03 0.65E-06 3.0 + 5 5 1 0.45E-05 0.22E-08 3.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7223.438013924887 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.484802389 a.u. 13.1921 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04411 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.35234 + + Occ. 27 b2u --- Virt. 28 ag 0.99902 + + Target root = 1 + Target symmetry = none + Ground state energy = -7223.438013924887 + Excitation energy = 0.484802389427 + Excited state energy = -7222.953211535460 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.434 0.286 19.604 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.59E-01 0.10+100 3.0 + 2 2 0 0.80E-02 0.50E-02 3.0 + 3 3 0 0.73E-02 0.17E-03 3.0 + 4 4 0 0.43E-02 0.11E-03 3.0 + 5 5 0 0.15E-03 0.56E-05 3.0 + 6 6 1 0.56E-05 0.76E-08 3.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7223.438013924887 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.455109594 a.u. 12.3842 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u -0.07596 + Occ. 27 b2u --- Virt. 28 ag -0.99314 + + Target root = 1 + Target symmetry = none + Ground state energy = -7223.438013924887 + Excitation energy = 0.455109594207 + Excited state energy = -7222.982904330680 + + + Task times cpu: 39.8s wall: 39.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 287.2 + Time prior to 1st pass: 287.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774738 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7231.0630514959 -7.23D+03 9.94D-03 2.47D+00 288.6 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7231.0669438055 -3.89D-03 1.00D-03 6.31D-04 290.1 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7231.0669572901 -1.35D-05 8.85D-05 2.20D-06 291.5 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7231.0669575600 -2.70D-07 2.62D-05 2.22D-07 292.9 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7231.0669575834 -2.34D-08 4.52D-06 5.65D-09 294.3 + + + Total DFT energy = -7231.066957583400 + One electron energy = -9930.273439977049 + Coulomb energy = 2877.835357883775 + Exchange-Corr. energy = -178.628875490127 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000168443 + + Total iterative time = 7.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.313051D+00 Symmetry=b3u + MO Center= -2.7D-10, 1.1D-19, -1.2D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188457 5 Xe px 10 0.731454 5 Xe px + 7 -0.214556 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.313049D+00 Symmetry=b2u + MO Center= -9.3D-20, 2.4D-10, -9.3D-20, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188457 5 Xe py 11 0.731455 5 Xe py + 8 -0.214556 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.433471D+00 Symmetry=ag + MO Center= -3.9D-25, 1.4D-25, 5.6D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040544 5 Xe dzz 28 -0.761732 5 Xe dxx + 27 -0.416737 5 Xe dzz 22 0.305073 5 Xe dxx + 31 -0.278811 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.433471D+00 Symmetry=b2g + MO Center= -9.6D-21, -1.1D-30, -9.2D-21, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.865853 5 Xe dxz 24 -0.747273 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.433470D+00 Symmetry=b3g + MO Center= 9.6D-31, 8.2D-21, -7.3D-21, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.865854 5 Xe dyz 26 -0.747273 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.433468D+00 Symmetry=b1g + MO Center= -7.3D-21, 7.8D-21, 1.0D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865854 5 Xe dxy 23 -0.747273 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.433468D+00 Symmetry=ag + MO Center= 2.0D-25, 2.4D-25, 7.3D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040545 5 Xe dyy 28 -0.761731 5 Xe dxx + 25 -0.416738 5 Xe dyy 22 0.305072 5 Xe dxx + 33 -0.278815 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.739114D-01 Symmetry=ag + MO Center= 1.4D-26, -2.2D-26, 2.2D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676313 5 Xe s 4 0.598647 5 Xe s + 6 -0.504949 5 Xe s 3 -0.280920 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.681109D-01 Symmetry=b1u + MO Center= 2.0D-20, -1.9D-20, -8.1D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.931448 5 Xe pz 15 0.557096 5 Xe pz + 12 0.251867 5 Xe pz 21 0.248785 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.681005D-01 Symmetry=b3u + MO Center= -7.7D-12, -1.9D-20, 1.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.931471 5 Xe px 13 0.557105 5 Xe px + 10 0.251870 5 Xe px 19 0.248760 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.680901D-01 Symmetry=b2u + MO Center= 2.0D-20, 8.1D-12, 1.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.931494 5 Xe py 14 0.557114 5 Xe py + 11 0.251874 5 Xe py 20 0.248735 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.413153D-01 Symmetry=ag + MO Center= 7.8D-27, -1.4D-25, 1.2D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.031054 5 Xe s 5 1.726697 5 Xe s + 34 -1.271902 5 Xe dxx 37 -1.271968 5 Xe dyy + 39 -1.271836 5 Xe dzz 4 0.774823 5 Xe s + 28 0.690805 5 Xe dxx 31 0.690783 5 Xe dyy + 33 0.690828 5 Xe dzz 3 -0.391444 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.783865D-01 Symmetry=b1u + MO Center= 3.0D-21, -2.9D-21, 3.8D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.337074 5 Xe pz 18 1.224830 5 Xe pz + 15 0.496044 5 Xe pz 12 0.212587 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.784174D-01 Symmetry=b3u + MO Center= 3.6D-12, -2.8D-21, 2.8D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.337078 5 Xe px 16 1.224812 5 Xe px + 13 0.496034 5 Xe px 10 0.212582 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.784483D-01 Symmetry=b2u + MO Center= 3.6D-21, -4.6D-12, 3.5D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.337083 5 Xe py 17 1.224795 5 Xe py + 14 0.496023 5 Xe py 11 0.212577 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.968890D-01 Symmetry=ag + MO Center= -6.7D-28, -5.4D-27, -1.1D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013778 5 Xe dzz 34 -0.742040 5 Xe dxx + 33 0.347104 5 Xe dzz 37 -0.271504 5 Xe dyy + 28 -0.254187 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.968904D-01 Symmetry=b2g + MO Center= -8.6D-38, -1.7D-38, 2.9D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817737 5 Xe dxz 30 0.622496 5 Xe dxz + 24 -0.221863 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.968985D-01 Symmetry=b3g + MO Center= 1.8D-38, 2.6D-35, -2.4D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817737 5 Xe dyz 32 0.622496 5 Xe dyz + 26 -0.221863 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.969065D-01 Symmetry=b1g + MO Center= -1.4D-35, 1.9D-35, -2.5D-40, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817737 5 Xe dxy 29 0.622495 5 Xe dxy + 23 -0.221863 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.969080D-01 Symmetry=ag + MO Center= -9.3D-28, -3.5D-27, -1.9D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013644 5 Xe dyy 34 -0.742136 5 Xe dxx + 31 0.347199 5 Xe dyy 39 -0.271742 5 Xe dzz + 28 -0.254078 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.259188D+00 Symmetry=ag + MO Center= 4.0D-27, 1.5D-25, -2.0D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.772492 5 Xe s 34 -2.743072 5 Xe dxx + 37 -2.743077 5 Xe dyy 39 -2.743066 5 Xe dzz + 28 1.549207 5 Xe dxx 31 1.549205 5 Xe dyy + 33 1.549209 5 Xe dzz 5 -1.417413 5 Xe s + 4 1.340376 5 Xe s 2 -0.152208 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.955682 -10.477841 -10.477841 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.955472 -10.477736 -10.477736 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.955892 -10.477946 -10.477946 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26213720 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.368 0.241 16.583 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.3 + 2 2 0 0.52E-02 0.45E-03 3.3 + 3 3 0 0.49E-03 0.17E-04 3.3 + 4 4 1 0.39E-04 0.40E-07 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.066957583400 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.468155519 a.u. 12.7392 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04285 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33942 + + Occ. 27 b2u --- Virt. 28 ag 0.99955 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.066957583400 + Excitation energy = 0.468155518980 + Excited state energy = -7230.598802064420 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.368 0.241 16.583 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.39E-01 0.10+100 3.3 + 2 2 0 0.53E-02 0.25E-02 3.3 + 3 3 0 0.50E-02 0.12E-03 3.3 + 4 4 0 0.11E-02 0.30E-04 3.3 + 5 5 1 0.23E-04 0.26E-06 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.066957583400 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.439453392 a.u. 11.9581 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.05639 + Occ. 27 b2u --- Virt. 28 ag 0.99596 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.066957583400 + Excitation energy = 0.439453391888 + Excited state energy = -7230.627504191511 + + + Task times cpu: 37.7s wall: 37.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 325.0 + Time prior to 1st pass: 325.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774738 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7227.1992563817 -7.23D+03 7.63D-03 3.51D+00 326.2 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7227.2020642524 -2.81D-03 8.40D-04 3.15D-04 327.4 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7227.2020722881 -8.04D-06 9.22D-05 3.18D-06 328.6 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7227.2020726422 -3.54D-07 2.21D-05 2.14D-07 329.8 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7227.2020726610 -1.88D-08 2.47D-06 1.33D-09 331.0 + + + Total DFT energy = -7227.202072660989 + One electron energy = -9930.192513491982 + Coulomb energy = 2877.752228354583 + Exchange-Corr. energy = -174.761787523589 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000167164 + + Total iterative time = 6.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.604141D+00 Symmetry=b3u + MO Center= 4.3D-14, 3.2D-25, -3.8D-25, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188659 5 Xe px 10 0.730898 5 Xe px + 7 -0.214397 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.604139D+00 Symmetry=b2u + MO Center= -2.9D-25, -3.9D-14, -3.1D-25, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188659 5 Xe py 11 0.730898 5 Xe py + 8 -0.214397 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.593556D+00 Symmetry=ag + MO Center= -1.7D-18, 2.1D-19, -3.5D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040671 5 Xe dzz 28 -0.761824 5 Xe dxx + 27 -0.416039 5 Xe dzz 22 0.304562 5 Xe dxx + 31 -0.278847 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.593555D+00 Symmetry=b2g + MO Center= -6.4D-18, -4.9D-30, -6.4D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866080 5 Xe dxz 24 -0.746021 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.593554D+00 Symmetry=b3g + MO Center= 4.4D-30, 5.4D-18, -5.4D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866080 5 Xe dyz 26 -0.746021 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.593553D+00 Symmetry=b1g + MO Center= -5.4D-18, 5.4D-18, 4.1D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866080 5 Xe dxy 23 -0.746021 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.593552D+00 Symmetry=ag + MO Center= -2.3D-18, 2.9D-18, -4.1D-19, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040671 5 Xe dyy 28 -0.761824 5 Xe dxx + 25 -0.416039 5 Xe dyy 22 0.304562 5 Xe dxx + 33 -0.278847 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-8.731016D-01 Symmetry=ag + MO Center= 1.5D-09, -1.3D-09, 1.5D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676399 5 Xe s 4 0.561013 5 Xe s + 6 -0.518099 5 Xe s 3 -0.278298 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.291623D-01 Symmetry=b1u + MO Center= 9.5D-20, -7.8D-20, -1.6D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.933465 5 Xe pz 15 0.557763 5 Xe pz + 12 0.251799 5 Xe pz 21 0.246583 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.291523D-01 Symmetry=b3u + MO Center= -1.6D-09, -7.5D-20, 9.5D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.933486 5 Xe px 13 0.557772 5 Xe px + 10 0.251802 5 Xe px 19 0.246559 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-4.291423D-01 Symmetry=b2u + MO Center= 6.4D-20, 1.3D-09, 6.7D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.933508 5 Xe py 14 0.557781 5 Xe py + 11 0.251806 5 Xe py 20 0.246536 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.823288D-01 Symmetry=ag + MO Center= 4.4D-11, -8.8D-11, 1.6D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.106254 5 Xe s 5 1.715541 5 Xe s + 34 -1.308428 5 Xe dxx 37 -1.308488 5 Xe dyy + 39 -1.308368 5 Xe dzz 4 0.782879 5 Xe s + 28 0.705125 5 Xe dxx 31 0.705105 5 Xe dyy + 33 0.705146 5 Xe dzz 3 -0.391710 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.202004D-01 Symmetry=b1u + MO Center= -7.9D-21, 6.5D-21, -1.4D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.337482 5 Xe pz 18 1.223296 5 Xe pz + 15 0.494890 5 Xe pz 12 0.211755 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.202309D-01 Symmetry=b3u + MO Center= -1.5D-11, 6.3D-21, -8.1D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.337486 5 Xe px 16 1.223280 5 Xe px + 13 0.494880 5 Xe px 10 0.211751 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.202613D-01 Symmetry=b2u + MO Center= -5.8D-21, 6.2D-11, -6.0D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.337490 5 Xe py 17 1.223263 5 Xe py + 14 0.494870 5 Xe py 11 0.211746 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.525842D-01 Symmetry=ag + MO Center= 4.2D-19, -5.3D-20, 9.0D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013784 5 Xe dzz 34 -0.742035 5 Xe dxx + 33 0.346782 5 Xe dzz 37 -0.271528 5 Xe dyy + 28 -0.253941 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.525857D-01 Symmetry=b2g + MO Center= 1.6D-18, -3.4D-29, 1.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817746 5 Xe dxz 30 0.621910 5 Xe dxz + 24 -0.221270 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.525937D-01 Symmetry=b3g + MO Center= 2.9D-29, -1.4D-18, 1.4D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817746 5 Xe dyz 32 0.621910 5 Xe dyz + 26 -0.221270 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.526017D-01 Symmetry=b1g + MO Center= 1.4D-18, -1.4D-18, 2.7D-29, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817746 5 Xe dxy 29 0.621910 5 Xe dxy + 23 -0.221270 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.526032D-01 Symmetry=ag + MO Center= 5.8D-19, -7.5D-19, 1.1D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013649 5 Xe dyy 34 -0.742149 5 Xe dxx + 31 0.346869 5 Xe dyy 39 -0.271721 5 Xe dzz + 28 -0.253846 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.335586D+00 Symmetry=ag + MO Center= 1.3D-19, -1.2D-19, 1.3D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.731074 5 Xe s 34 -2.743366 5 Xe dxx + 37 -2.743372 5 Xe dyy 39 -2.743360 5 Xe dzz + 28 1.603546 5 Xe dxx 31 1.603544 5 Xe dyy + 33 1.603548 5 Xe dzz 5 -1.491410 5 Xe s + 4 1.444553 5 Xe s 2 -0.150145 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.949021 -10.474511 -10.474511 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.948819 -10.474410 -10.474410 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.949223 -10.474612 -10.474612 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26213720 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.429 0.282 19.360 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.36E-01 0.10+100 3.0 + 2 2 0 0.42E-02 0.14E-02 3.0 + 3 3 0 0.79E-03 0.25E-04 3.0 + 4 4 0 0.15E-03 0.53E-06 3.0 + 5 5 1 0.48E-05 0.26E-08 3.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7227.202072660989 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.483914597 a.u. 13.1680 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04567 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.35275 + + Occ. 27 b2u --- Virt. 28 ag 0.99897 + + Target root = 1 + Target symmetry = none + Ground state energy = -7227.202072660989 + Excitation energy = 0.483914597067 + Excited state energy = -7226.718158063923 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.429 0.282 19.360 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 3.0 + 2 2 0 0.70E-02 0.47E-02 3.0 + 3 3 0 0.48E-02 0.96E-04 3.0 + 4 4 0 0.38E-02 0.57E-04 3.0 + 5 5 0 0.15E-03 0.35E-05 3.0 + 6 6 1 0.84E-05 0.44E-08 3.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7227.202072660989 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.454424805 a.u. 12.3655 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u -0.07424 + Occ. 27 b2u --- Virt. 28 ag -0.99471 + + Target root = 1 + Target symmetry = none + Ground state energy = -7227.202072660989 + Excitation energy = 0.454424804651 + Excited state energy = -7226.747647856339 + + + Task times cpu: 40.0s wall: 40.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 366.2 + Time prior to 1st pass: 366.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7231.8734218884 -7.23D+03 1.45D-02 4.13D+00 368.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7231.8801145396 -6.69D-03 2.01D-03 1.44D-03 369.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7231.8802133138 -9.88D-05 1.02D-03 2.22D-04 371.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7231.8802493519 -3.60D-05 1.83D-04 1.25D-05 373.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7231.8802510781 -1.73D-06 6.23D-06 7.95D-09 375.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7231.8802510800 -1.87D-09 1.63D-07 1.27D-11 377.1 + + + Total DFT energy = -7231.880251079987 + One electron energy = -9930.652296894590 + Coulomb energy = 2878.217273369636 + Exchange-Corr. energy = -179.445227555033 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000168319 + + Total iterative time = 10.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.042034D+00 Symmetry=b3u + MO Center= 2.5D-13, 1.1D-23, -1.3D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188333 5 Xe px 10 0.732106 5 Xe px + 7 -0.214812 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.042032D+00 Symmetry=b2u + MO Center= -1.0D-23, -2.3D-13, -1.1D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188333 5 Xe py 11 0.732106 5 Xe py + 8 -0.214812 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.252708D+00 Symmetry=ag + MO Center= -7.0D-28, 3.3D-28, 1.3D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040572 5 Xe dzz 28 -0.761727 5 Xe dxx + 27 -0.417295 5 Xe dzz 22 0.305472 5 Xe dxx + 31 -0.278844 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.252708D+00 Symmetry=b2g + MO Center= -1.8D-23, -1.0D-35, -1.6D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.865889 5 Xe dxz 24 -0.748269 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.252706D+00 Symmetry=b3g + MO Center= 8.7D-36, 1.6D-23, -1.4D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.865889 5 Xe dyz 26 -0.748269 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.252705D+00 Symmetry=b1g + MO Center= -1.4D-23, 1.4D-23, 8.2D-36, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865889 5 Xe dxy 23 -0.748269 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.252704D+00 Symmetry=ag + MO Center= 2.7D-28, 5.0D-28, 9.8D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040557 5 Xe dyy 28 -0.761765 5 Xe dxx + 25 -0.417290 5 Xe dyy 22 0.305487 5 Xe dxx + 33 -0.278793 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.286386D-01 Symmetry=ag + MO Center= -9.4D-11, 1.0D-10, -9.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691602 5 Xe s 4 0.635706 5 Xe s + 6 -0.451518 5 Xe s 3 -0.287416 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.690099D-01 Symmetry=b1u + MO Center= -3.2D-21, 2.5D-21, 9.7D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.931316 5 Xe pz 15 0.557035 5 Xe pz + 12 0.252149 5 Xe pz 21 0.248927 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.689989D-01 Symmetry=b3u + MO Center= 9.4D-11, 2.4D-21, -3.0D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.931340 5 Xe px 13 0.557045 5 Xe px + 10 0.252153 5 Xe px 19 0.248902 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-2.689879D-01 Symmetry=b2u + MO Center= -2.6D-21, -1.0D-10, -2.6D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.931363 5 Xe py 14 0.557054 5 Xe py + 11 0.252157 5 Xe py 20 0.248876 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.749001D-01 Symmetry=ag + MO Center= -5.9D-09, -2.2D-09, 1.1D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.899515 5 Xe s 5 1.754444 5 Xe s + 34 -1.206213 5 Xe dxx 37 -1.206294 5 Xe dyy + 39 -1.206132 5 Xe dzz 4 0.724880 5 Xe s + 28 0.648652 5 Xe dxx 31 0.648625 5 Xe dyy + 33 0.648680 5 Xe dzz 3 -0.389472 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.173044D-01 Symmetry=b1u + MO Center= -7.9D-21, 4.2D-21, -1.1D-09, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.337047 5 Xe pz 18 1.224927 5 Xe pz + 15 0.496323 5 Xe pz 12 0.213007 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.173368D-01 Symmetry=b3u + MO Center= 5.9D-09, -2.1D-20, 4.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.337052 5 Xe px 16 1.224909 5 Xe px + 13 0.496312 5 Xe px 10 0.213002 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.173692D-01 Symmetry=b2u + MO Center= -7.8D-21, 2.2D-09, -8.3D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.337056 5 Xe py 17 1.224891 5 Xe py + 14 0.496301 5 Xe py 11 0.212997 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.037679D-01 Symmetry=ag + MO Center= -1.3D-25, -5.6D-26, 3.2D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013776 5 Xe dzz 34 -0.742068 5 Xe dxx + 33 0.346995 5 Xe dzz 37 -0.271442 5 Xe dyy + 28 -0.254132 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.037694D-01 Symmetry=b2g + MO Center= 4.0D-35, 2.9D-39, 2.2D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817739 5 Xe dxz 30 0.622317 5 Xe dxz + 24 -0.222053 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.037774D-01 Symmetry=b3g + MO Center= -4.2D-37, -2.3D-35, 5.8D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817739 5 Xe dyz 32 0.622317 5 Xe dyz + 26 -0.222053 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.037855D-01 Symmetry=b1g + MO Center= 4.8D-35, -1.2D-34, 1.1D-39, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817739 5 Xe dxy 29 0.622317 5 Xe dxy + 23 -0.222053 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.037870D-01 Symmetry=ag + MO Center= 1.5D-25, -3.8D-26, 1.6D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013648 5 Xe dyy 34 -0.742109 5 Xe dxx + 31 0.347109 5 Xe dyy 39 -0.271805 5 Xe dzz + 28 -0.253987 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.152515D+00 Symmetry=ag + MO Center= -1.8D-23, 6.5D-24, -3.2D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.858114 5 Xe s 34 -2.753548 5 Xe dxx + 37 -2.753554 5 Xe dyy 39 -2.753542 5 Xe dzz + 28 1.501882 5 Xe dxx 31 1.501880 5 Xe dyy + 33 1.501884 5 Xe dzz 5 -1.328818 5 Xe s + 4 1.244561 5 Xe s 2 -0.154174 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.900039 -10.450020 -10.450020 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.899820 -10.449910 -10.449910 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.900258 -10.450129 -10.450129 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.269 0.175 12.079 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 3.3 + 2 2 0 0.13E-01 0.63E-03 3.3 + 3 3 0 0.23E-03 0.18E-03 3.3 + 4 4 1 0.21E-05 0.31E-07 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.880251079987 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.451343704 a.u. 12.2817 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03675 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32342 + + Occ. 27 b2u --- Virt. 28 ag 0.99905 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.880251079987 + Excitation energy = 0.451343703583 + Excited state energy = -7231.428907376404 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.269 0.175 12.079 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 3.3 + 2 2 0 0.33E-02 0.80E-03 3.3 + 3 3 0 0.14E-03 0.43E-04 3.3 + 4 4 1 0.34E-06 0.19E-07 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7231.880251079987 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.423969758 a.u. 11.5368 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99704 + + Target root = 1 + Target symmetry = none + Ground state energy = -7231.880251079987 + Excitation energy = 0.423969758146 + Excited state energy = -7231.456281321841 + + + Task times cpu: 39.1s wall: 39.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 405.3 + Time prior to 1st pass: 405.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7230.4783571706 -7.23D+03 1.37D-02 3.87D+00 407.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7230.4850219269 -6.66D-03 1.87D-03 1.77D-03 408.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7230.4850355325 -1.36D-05 9.46D-04 1.69D-04 410.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7230.4850573632 -2.18D-05 2.52D-04 1.84D-05 412.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7230.4850605636 -3.20D-06 8.15D-06 1.53D-08 414.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7230.4850605671 -3.55D-09 1.71D-08 5.66D-12 416.2 + + + Total DFT energy = -7230.485060567142 + One electron energy = -9929.906174812371 + Coulomb energy = 2877.450851369951 + Exchange-Corr. energy = -178.029737124721 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000171603 + + Total iterative time = 11.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.044283D+00 Symmetry=b3u + MO Center= -4.4D-12, 4.1D-23, -4.8D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188322 5 Xe px 10 0.732093 5 Xe px + 7 -0.214844 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.044282D+00 Symmetry=b2u + MO Center= -3.7D-23, 3.9D-12, -3.8D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188322 5 Xe py 11 0.732093 5 Xe py + 8 -0.214844 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.252920D+00 Symmetry=ag + MO Center= -1.1D-17, 1.3D-18, -2.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040548 5 Xe dzz 28 -0.761721 5 Xe dxx + 27 -0.417409 5 Xe dzz 22 0.305559 5 Xe dxx + 31 -0.278826 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.252920D+00 Symmetry=b2g + MO Center= -3.9D-17, -2.4D-28, -3.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.865852 5 Xe dxz 24 -0.748475 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.252919D+00 Symmetry=b3g + MO Center= 2.2D-28, 3.2D-17, -3.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.865852 5 Xe dyz 26 -0.748475 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.252917D+00 Symmetry=b1g + MO Center= -3.3D-17, 3.2D-17, 2.1D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865852 5 Xe dxy 23 -0.748475 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.252917D+00 Symmetry=ag + MO Center= -1.5D-17, 1.8D-17, -2.5D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040540 5 Xe dyy 28 -0.761742 5 Xe dxx + 25 -0.417406 5 Xe dyy 22 0.305568 5 Xe dxx + 33 -0.278799 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.278907D-01 Symmetry=ag + MO Center= -1.3D-10, 1.3D-10, -1.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696212 5 Xe s 4 0.623102 5 Xe s + 6 -0.461081 5 Xe s 3 -0.287277 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.687351D-01 Symmetry=b1u + MO Center= -6.3D-21, 5.2D-21, 1.3D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.921985 5 Xe pz 15 0.553252 5 Xe pz + 21 0.259076 5 Xe pz 12 0.250511 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.687240D-01 Symmetry=b3u + MO Center= 1.3D-10, 5.1D-21, -6.2D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.922009 5 Xe px 13 0.553261 5 Xe px + 19 0.259050 5 Xe px 10 0.250516 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-2.687129D-01 Symmetry=b2u + MO Center= -5.0D-21, -1.3D-10, -5.0D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.922033 5 Xe py 14 0.553271 5 Xe py + 20 0.259024 5 Xe py 11 0.250520 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.667720D-01 Symmetry=ag + MO Center= 3.0D-18, -2.2D-18, 2.9D-18, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.965933 5 Xe s 5 1.733985 5 Xe s + 34 -1.238324 5 Xe dxx 37 -1.238397 5 Xe dyy + 39 -1.238251 5 Xe dzz 4 0.754530 5 Xe s + 28 0.673554 5 Xe dxx 31 0.673529 5 Xe dyy + 33 0.673579 5 Xe dzz 3 -0.389489 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.016759D-01 Symmetry=b1u + MO Center= 1.4D-22, -1.2D-22, -2.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.335118 5 Xe pz 18 1.231966 5 Xe pz + 15 0.500564 5 Xe pz 12 0.214920 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.017071D-01 Symmetry=b3u + MO Center= -2.5D-13, -1.3D-22, 1.5D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.335123 5 Xe px 16 1.231948 5 Xe px + 13 0.500553 5 Xe px 10 0.214915 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.017383D-01 Symmetry=b2u + MO Center= 4.8D-23, 4.4D-14, 5.1D-23, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.335128 5 Xe py 17 1.231930 5 Xe py + 14 0.500542 5 Xe py 11 0.214910 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.057593D-01 Symmetry=ag + MO Center= 2.2D-18, -3.1D-19, 5.0D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013781 5 Xe dzz 34 -0.742043 5 Xe dxx + 33 0.347053 5 Xe dzz 37 -0.271485 5 Xe dyy + 28 -0.254159 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.057608D-01 Symmetry=b2g + MO Center= 9.0D-18, -1.8D-28, 9.1D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817737 5 Xe dxz 30 0.622412 5 Xe dxz + 24 -0.222139 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.057689D-01 Symmetry=b3g + MO Center= 1.8D-28, -7.7D-18, 7.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817737 5 Xe dyz 32 0.622411 5 Xe dyz + 26 -0.222139 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.057770D-01 Symmetry=b1g + MO Center= 7.6D-18, -7.7D-18, 1.5D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817737 5 Xe dxy 29 0.622411 5 Xe dxy + 23 -0.222139 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.057784D-01 Symmetry=ag + MO Center= 3.1D-18, -4.3D-18, 5.8D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013641 5 Xe dyy 34 -0.742133 5 Xe dxx + 31 0.347157 5 Xe dyy 39 -0.271761 5 Xe dzz + 28 -0.254037 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.148363D+00 Symmetry=ag + MO Center= 7.6D-19, -7.7D-19, 8.3D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.809503 5 Xe s 34 -2.743538 5 Xe dxx + 37 -2.743544 5 Xe dyy 39 -2.743532 5 Xe dzz + 28 1.505557 5 Xe dxx 31 1.505554 5 Xe dyy + 33 1.505559 5 Xe dzz 5 -1.354944 5 Xe s + 4 1.256778 5 Xe s 2 -0.153602 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.058972 -10.529486 -10.529486 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.058748 -10.529374 -10.529374 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.059196 -10.529598 -10.529598 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.269 0.167 11.850 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 3.3 + 2 2 0 0.12E-01 0.71E-03 3.2 + 3 3 0 0.13E-03 0.20E-03 3.2 + 4 4 1 0.16E-05 0.36E-08 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7230.485060567142 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.449435330 a.u. 12.2298 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.04470 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32701 + + Occ. 27 b2u --- Virt. 28 ag -0.99876 + + Target root = 1 + Target symmetry = none + Ground state energy = -7230.485060567142 + Excitation energy = 0.449435329753 + Excited state energy = -7230.035625237389 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.269 0.167 11.850 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 3.3 + 2 2 0 0.35E-02 0.69E-03 3.3 + 3 3 0 0.10E-03 0.38E-04 3.3 + 4 4 1 0.17E-06 0.80E-08 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7230.485060567142 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.422206615 a.u. 11.4888 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99740 + + Target root = 1 + Target symmetry = none + Ground state energy = -7230.485060567142 + Excitation energy = 0.422206615339 + Excited state energy = -7230.062853951803 + + + Task times cpu: 39.0s wall: 39.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 444.3 + Time prior to 1st pass: 444.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7230.7060031509 -7.23D+03 1.35D-02 3.48D+00 446.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7230.7121298343 -6.13D-03 1.63D-03 1.56D-03 447.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7230.7121413396 -1.15D-05 8.09D-04 1.18D-04 449.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7230.7121556524 -1.43D-05 2.34D-04 1.60D-05 451.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7230.7121583954 -2.74D-06 7.87D-06 1.45D-08 453.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7230.7121583987 -3.30D-09 1.56D-08 5.94D-12 455.2 + + + Total DFT energy = -7230.712158398719 + One electron energy = -9929.978100083645 + Coulomb energy = 2877.526265192965 + Exchange-Corr. energy = -178.260323508038 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000171057 + + Total iterative time = 10.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.043689D+00 Symmetry=b3u + MO Center= -5.2D-10, 3.6D-19, -4.2D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188470 5 Xe px 10 0.732071 5 Xe px + 7 -0.214828 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.043688D+00 Symmetry=b2u + MO Center= -3.2D-19, 4.6D-10, -3.2D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188470 5 Xe py 11 0.732071 5 Xe py + 8 -0.214828 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.251215D+00 Symmetry=ag + MO Center= -1.2D-17, 1.3D-18, -2.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040602 5 Xe dzz 28 -0.761750 5 Xe dxx + 27 -0.417371 5 Xe dzz 22 0.305528 5 Xe dxx + 31 -0.278851 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.251214D+00 Symmetry=b2g + MO Center= -4.1D-17, -9.1D-27, -4.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.865944 5 Xe dxz 24 -0.748405 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.251213D+00 Symmetry=b3g + MO Center= 7.8D-27, 3.4D-17, -3.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.865944 5 Xe dyz 26 -0.748405 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.251212D+00 Symmetry=b1g + MO Center= -3.4D-17, 3.4D-17, 7.8D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865944 5 Xe dxy 23 -0.748405 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.251211D+00 Symmetry=ag + MO Center= -1.6D-17, 1.9D-17, -2.6D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040588 5 Xe dyy 28 -0.761787 5 Xe dxx + 25 -0.417366 5 Xe dyy 22 0.305542 5 Xe dxx + 33 -0.278802 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.258890D-01 Symmetry=ag + MO Center= -1.7D-10, 1.6D-10, -1.7D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695095 5 Xe s 4 0.621195 5 Xe s + 6 -0.452687 5 Xe s 3 -0.286722 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.672889D-01 Symmetry=b1u + MO Center= 9.4D-20, -9.6D-20, 1.5D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.923142 5 Xe pz 15 0.553538 5 Xe pz + 21 0.257821 5 Xe pz 12 0.250574 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.672778D-01 Symmetry=b3u + MO Center= 1.5D-10, -9.4D-20, 9.0D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.923167 5 Xe px 13 0.553548 5 Xe px + 19 0.257795 5 Xe px 10 0.250578 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-2.672667D-01 Symmetry=b2u + MO Center= 1.0D-19, -1.4D-10, 1.0D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.923191 5 Xe py 14 0.553557 5 Xe py + 20 0.257769 5 Xe py 11 0.250582 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.720230D-01 Symmetry=ag + MO Center= -5.2D-09, 2.1D-09, 2.2D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.962588 5 Xe s 5 1.735201 5 Xe s + 34 -1.236734 5 Xe dxx 37 -1.236811 5 Xe dyy + 39 -1.236657 5 Xe dzz 4 0.752874 5 Xe s + 28 0.672219 5 Xe dxx 31 0.672193 5 Xe dyy + 33 0.672245 5 Xe dzz 3 -0.389450 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.048547D-01 Symmetry=b1u + MO Center= 2.0D-20, -2.0D-20, -2.1D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.335360 5 Xe pz 18 1.231098 5 Xe pz + 15 0.499906 5 Xe pz 12 0.214578 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.048858D-01 Symmetry=b3u + MO Center= 5.2D-09, -8.6D-20, 1.1D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.335365 5 Xe px 16 1.231080 5 Xe px + 13 0.499895 5 Xe px 10 0.214573 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.049169D-01 Symmetry=b2u + MO Center= 5.2D-20, -2.1D-09, 5.2D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.335370 5 Xe py 17 1.231062 5 Xe py + 14 0.499885 5 Xe py 11 0.214568 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.058779D-01 Symmetry=ag + MO Center= 2.3D-18, -3.3D-19, 5.2D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013783 5 Xe dzz 34 -0.742050 5 Xe dxx + 33 0.346901 5 Xe dzz 37 -0.271470 5 Xe dyy + 28 -0.254055 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.058793D-01 Symmetry=b2g + MO Center= 9.4D-18, 1.6D-27, 9.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817741 5 Xe dxz 30 0.622144 5 Xe dxz + 24 -0.222004 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.058874D-01 Symmetry=b3g + MO Center= -1.7D-27, -8.0D-18, 7.9D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817741 5 Xe dyz 32 0.622144 5 Xe dyz + 26 -0.222004 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.058956D-01 Symmetry=b1g + MO Center= 7.9D-18, -8.0D-18, -1.7D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817741 5 Xe dxy 29 0.622144 5 Xe dxy + 23 -0.222004 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.058970D-01 Symmetry=ag + MO Center= 3.2D-18, -4.6D-18, 6.1D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013643 5 Xe dyy 34 -0.742129 5 Xe dxx + 31 0.347011 5 Xe dyy 39 -0.271777 5 Xe dzz + 28 -0.253923 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.150899D+00 Symmetry=ag + MO Center= 7.8D-19, -8.1D-19, 8.7D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.813424 5 Xe s 34 -2.744531 5 Xe dxx + 37 -2.744537 5 Xe dyy 39 -2.744525 5 Xe dzz + 28 1.507117 5 Xe dxx 31 1.507115 5 Xe dyy + 33 1.507119 5 Xe dzz 5 -1.356134 5 Xe s + 4 1.258465 5 Xe s 2 -0.153697 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.041704 -10.520852 -10.520852 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.041480 -10.520740 -10.520740 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.041927 -10.520964 -10.520964 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.267 0.172 11.954 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 3.3 + 2 2 0 0.12E-01 0.62E-03 3.3 + 3 3 0 0.13E-03 0.17E-03 3.3 + 4 4 1 0.16E-05 0.37E-08 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7230.712158398719 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.451766731 a.u. 12.2932 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.04740 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33040 + + Occ. 27 b2u --- Virt. 28 ag -0.99891 + + Target root = 1 + Target symmetry = none + Ground state energy = -7230.712158398719 + Excitation energy = 0.451766730604 + Excited state energy = -7230.260391668116 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.267 0.172 11.954 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 3.3 + 2 2 0 0.43E-02 0.87E-03 3.3 + 3 3 0 0.14E-03 0.54E-04 3.3 + 4 4 1 0.25E-06 0.14E-07 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7230.712158398719 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.424264679 a.u. 11.5448 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99652 + + Target root = 1 + Target symmetry = none + Ground state energy = -7230.712158398719 + Excitation energy = 0.424264679293 + Excited state energy = -7230.287893719425 + + + Task times cpu: 39.1s wall: 39.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 483.4 + Time prior to 1st pass: 483.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7230.7941676833 -7.23D+03 1.34D-02 3.33D+00 485.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7230.8001810936 -6.01D-03 2.01D-03 1.66D-03 487.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7230.8001957572 -1.47D-05 1.03D-03 2.10D-04 488.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7230.8002247579 -2.90D-05 2.45D-04 1.73D-05 490.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7230.8002277824 -3.02D-06 7.24D-06 1.20D-08 492.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7230.8002277852 -2.79D-09 2.24D-08 6.10D-12 494.4 + + + Total DFT energy = -7230.800227785150 + One electron energy = -9929.920811714515 + Coulomb energy = 2877.468147130783 + Exchange-Corr. energy = -178.347563201418 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000171359 + + Total iterative time = 11.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.045069D+00 Symmetry=b3u + MO Center= -5.4D-12, 3.9D-23, -4.5D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188539 5 Xe px 10 0.732065 5 Xe px + 7 -0.214822 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.045067D+00 Symmetry=b2u + MO Center= -3.4D-23, 4.8D-12, -3.4D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188539 5 Xe py 11 0.732065 5 Xe py + 8 -0.214822 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.252113D+00 Symmetry=ag + MO Center= -1.2D-17, 1.3D-18, -2.2D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040636 5 Xe dzz 28 -0.761779 5 Xe dxx + 27 -0.417359 5 Xe dzz 22 0.305521 5 Xe dxx + 31 -0.278856 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.252112D+00 Symmetry=b2g + MO Center= -4.1D-17, -9.0D-29, -4.1D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866007 5 Xe dxz 24 -0.748384 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.252111D+00 Symmetry=b3g + MO Center= 7.7D-29, 3.4D-17, -3.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866007 5 Xe dyz 26 -0.748385 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.252109D+00 Symmetry=b1g + MO Center= -3.5D-17, 3.4D-17, 7.7D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866007 5 Xe dxy 23 -0.748385 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.252109D+00 Symmetry=ag + MO Center= -1.6D-17, 1.9D-17, -2.6D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040625 5 Xe dyy 28 -0.761809 5 Xe dxx + 25 -0.417355 5 Xe dyy 22 0.305533 5 Xe dxx + 33 -0.278817 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.259506D-01 Symmetry=ag + MO Center= -1.8D-10, 1.7D-10, -1.8D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696174 5 Xe s 4 0.619036 5 Xe s + 6 -0.451098 5 Xe s 3 -0.286605 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-2.674516D-01 Symmetry=b1u + MO Center= -1.0D-20, 8.5D-21, 1.8D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.922127 5 Xe pz 15 0.553038 5 Xe pz + 21 0.258921 5 Xe pz 12 0.250332 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-2.674405D-01 Symmetry=b3u + MO Center= 1.8D-10, 8.4D-21, -1.0D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.922152 5 Xe px 13 0.553048 5 Xe px + 19 0.258895 5 Xe px 10 0.250336 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-2.674294D-01 Symmetry=b2u + MO Center= -8.0D-21, -1.7D-10, -8.0D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.922176 5 Xe py 14 0.553058 5 Xe py + 20 0.258869 5 Xe py 11 0.250340 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.711009D-01 Symmetry=ag + MO Center= 3.2D-18, -2.4D-18, 3.0D-18, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.982083 5 Xe s 5 1.727886 5 Xe s + 34 -1.246236 5 Xe dxx 37 -1.246313 5 Xe dyy + 39 -1.246160 5 Xe dzz 4 0.764161 5 Xe s + 28 0.680963 5 Xe dxx 31 0.680938 5 Xe dyy + 33 0.680989 5 Xe dzz 3 -0.389362 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.016775D-01 Symmetry=b1u + MO Center= 2.7D-22, -2.2D-22, -2.4D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.335147 5 Xe pz 18 1.231858 5 Xe pz + 15 0.500298 5 Xe pz 12 0.214736 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.017084D-01 Symmetry=b3u + MO Center= -2.6D-13, -2.4D-22, 2.8D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.335152 5 Xe px 16 1.231840 5 Xe px + 13 0.500288 5 Xe px 10 0.214731 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.017393D-01 Symmetry=b2u + MO Center= 9.6D-23, 1.5D-14, 9.6D-23, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.335158 5 Xe py 17 1.231822 5 Xe py + 14 0.500277 5 Xe py 11 0.214726 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.058010D-01 Symmetry=ag + MO Center= 2.4D-18, -3.3D-19, 5.3D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013787 5 Xe dzz 34 -0.742044 5 Xe dxx + 33 0.346797 5 Xe dzz 37 -0.271479 5 Xe dyy + 28 -0.253977 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.058025D-01 Symmetry=b2g + MO Center= 9.6D-18, -1.5D-28, 9.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817743 5 Xe dxz 30 0.621958 5 Xe dxz + 24 -0.221917 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.058106D-01 Symmetry=b3g + MO Center= 1.2D-28, -8.1D-18, 8.0D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817743 5 Xe dyz 32 0.621958 5 Xe dyz + 26 -0.221917 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.058187D-01 Symmetry=b1g + MO Center= 8.0D-18, -8.1D-18, 1.2D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817743 5 Xe dxy 29 0.621957 5 Xe dxy + 23 -0.221917 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.058202D-01 Symmetry=ag + MO Center= 3.2D-18, -4.6D-18, 6.2D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013642 5 Xe dyy 34 -0.742137 5 Xe dxx + 31 0.346906 5 Xe dyy 39 -0.271769 5 Xe dzz + 28 -0.253849 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.148686D+00 Symmetry=ag + MO Center= 8.2D-19, -8.1D-19, 8.9D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.799850 5 Xe s 34 -2.741666 5 Xe dxx + 37 -2.741672 5 Xe dyy 39 -2.741660 5 Xe dzz + 28 1.508118 5 Xe dxx 31 1.508115 5 Xe dyy + 33 1.508120 5 Xe dzz 5 -1.363727 5 Xe s + 4 1.261675 5 Xe s 2 -0.153591 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.057999 -10.529000 -10.529000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.057775 -10.528888 -10.528888 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.058224 -10.529112 -10.529112 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.267 0.171 11.933 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 3.3 + 2 2 0 0.12E-01 0.60E-03 3.3 + 3 3 0 0.13E-03 0.17E-03 3.3 + 4 4 1 0.16E-05 0.51E-08 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7230.800227785150 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.452367514 a.u. 12.3096 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.05051 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33281 + + Occ. 27 b2u --- Virt. 28 ag -0.99890 + + Target root = 1 + Target symmetry = none + Ground state energy = -7230.800227785150 + Excitation energy = 0.452367514457 + Excited state energy = -7230.347860270693 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.267 0.171 11.933 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.3 + 2 2 0 0.49E-02 0.97E-03 3.3 + 3 3 0 0.15E-03 0.62E-04 3.3 + 4 4 1 0.28E-06 0.88E-08 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7230.800227785150 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.424795197 a.u. 11.5593 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99605 + Occ. 27 b2u --- Virt. 36 ag 0.05160 + + Target root = 1 + Target symmetry = none + Ground state energy = -7230.800227785150 + Excitation energy = 0.424795196772 + Excited state energy = -7230.375432588378 + + + Task times cpu: 39.2s wall: 39.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 521.4 + Time prior to 1st pass: 521.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774738 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7230.5376107296 -7.23D+03 1.21D-02 3.86D+00 522.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7230.5430785293 -5.47D-03 1.35D-03 1.41D-03 524.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7230.5430920569 -1.35D-05 1.52D-04 6.05D-06 525.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7230.5430926195 -5.63D-07 3.43D-05 5.18D-07 527.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7230.5430926664 -4.68D-08 3.73D-06 3.12D-09 528.9 + + + Total DFT energy = -7230.543092666350 + One electron energy = -9930.075469332651 + Coulomb energy = 2877.624244514702 + Exchange-Corr. energy = -178.091867848401 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000168272 + + Total iterative time = 7.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.212504D+00 Symmetry=b3u + MO Center= -4.5D-10, 2.6D-19, -3.0D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188087 5 Xe px 10 0.731997 5 Xe px + 7 -0.214820 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.212503D+00 Symmetry=b2u + MO Center= -2.3D-19, 4.0D-10, -2.3D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188087 5 Xe py 11 0.731997 5 Xe py + 8 -0.214820 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.411651D+00 Symmetry=ag + MO Center= -1.3D-24, 4.1D-25, 1.7D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040300 5 Xe dzz 28 -0.761566 5 Xe dxx + 27 -0.417293 5 Xe dzz 22 0.305485 5 Xe dxx + 31 -0.278734 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.411650D+00 Symmetry=b2g + MO Center= -2.4D-20, -5.2D-30, -2.3D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.865422 5 Xe dxz 24 -0.748271 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.411649D+00 Symmetry=b3g + MO Center= 4.3D-30, 2.1D-20, -1.8D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.865422 5 Xe dyz 26 -0.748271 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.411648D+00 Symmetry=b1g + MO Center= -1.8D-20, 2.0D-20, 4.4D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.865422 5 Xe dxy 23 -0.748271 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.411647D+00 Symmetry=ag + MO Center= 5.1D-25, 6.2D-25, 2.0D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040308 5 Xe dyy 28 -0.761545 5 Xe dxx + 25 -0.417296 5 Xe dyy 22 0.305476 5 Xe dxx + 33 -0.278763 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.947217D-01 Symmetry=ag + MO Center= -9.6D-11, 8.8D-11, -9.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.662208 5 Xe s 4 0.607424 5 Xe s + 6 -0.523557 5 Xe s 3 -0.279760 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.968985D-01 Symmetry=b1u + MO Center= 2.0D-20, -2.0D-20, 8.7D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.933744 5 Xe pz 15 0.558459 5 Xe pz + 12 0.252812 5 Xe pz 21 0.246276 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.968881D-01 Symmetry=b3u + MO Center= 8.7D-11, -2.0D-20, 2.0D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.933766 5 Xe px 13 0.558468 5 Xe px + 10 0.252816 5 Xe px 19 0.246251 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.968778D-01 Symmetry=b2u + MO Center= 2.0D-20, -7.9D-11, 1.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.933789 5 Xe py 14 0.558477 5 Xe py + 11 0.252820 5 Xe py 20 0.246227 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.756202D-01 Symmetry=ag + MO Center= -1.1D-09, 7.3D-10, -1.1D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.037584 5 Xe s 5 1.719954 5 Xe s + 34 -1.277204 5 Xe dxx 37 -1.277272 5 Xe dyy + 39 -1.277137 5 Xe dzz 4 0.802151 5 Xe s + 28 0.704373 5 Xe dxx 31 0.704350 5 Xe dyy + 33 0.704396 5 Xe dzz 3 -0.393922 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.085546D-01 Symmetry=b1u + MO Center= 2.0D-21, -1.7D-21, 1.1D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.337538 5 Xe pz 18 1.223079 5 Xe pz + 15 0.495312 5 Xe pz 12 0.212538 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.085852D-01 Symmetry=b3u + MO Center= 1.1D-09, -1.3D-20, 1.6D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.337542 5 Xe px 16 1.223062 5 Xe px + 13 0.495302 5 Xe px 10 0.212533 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.086158D-01 Symmetry=b2u + MO Center= 9.7D-21, -7.3D-10, 9.8D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.337547 5 Xe py 17 1.223044 5 Xe py + 14 0.495291 5 Xe py 11 0.212528 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.279251D-01 Symmetry=ag + MO Center= -7.5D-27, -2.3D-26, 2.4D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013773 5 Xe dzz 34 -0.742023 5 Xe dxx + 33 0.347777 5 Xe dzz 37 -0.271509 5 Xe dyy + 28 -0.254679 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.279266D-01 Symmetry=b2g + MO Center= 8.5D-36, 4.1D-38, 1.0D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817720 5 Xe dxz 30 0.623703 5 Xe dxz + 24 -0.222660 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.279346D-01 Symmetry=b3g + MO Center= -1.5D-36, -2.2D-35, 3.7D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817720 5 Xe dyz 32 0.623703 5 Xe dyz + 26 -0.222660 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.279427D-01 Symmetry=b1g + MO Center= 3.3D-35, -7.3D-35, -2.5D-38, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817720 5 Xe dxy 29 0.623702 5 Xe dxy + 23 -0.222660 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.279442D-01 Symmetry=ag + MO Center= 6.2D-26, 5.0D-26, 7.2D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013629 5 Xe dyy 34 -0.742139 5 Xe dxx + 31 0.347873 5 Xe dyy 39 -0.271732 5 Xe dzz + 28 -0.254572 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.282179D+00 Symmetry=ag + MO Center= -3.3D-24, 1.1D-24, -8.1D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.759394 5 Xe s 34 -2.735491 5 Xe dxx + 37 -2.735497 5 Xe dyy 39 -2.735485 5 Xe dzz + 28 1.525292 5 Xe dxx 31 1.525290 5 Xe dyy + 33 1.525294 5 Xe dzz 5 -1.401776 5 Xe s + 4 1.296081 5 Xe s 2 -0.153288 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.941347 -10.470673 -10.470673 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.941136 -10.470568 -10.470568 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.941558 -10.470779 -10.470779 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26213720 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.397 0.276 18.300 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 3.8 + 2 2 0 0.35E-02 0.47E-03 3.8 + 3 3 0 0.48E-03 0.12E-04 3.8 + 4 4 0 0.11E-03 0.81E-07 3.8 + 5 5 1 0.57E-05 0.27E-08 3.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7230.543092666350 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.467114325 a.u. 12.7108 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.04117 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33758 + + Occ. 27 b2u --- Virt. 28 ag -0.99960 + + Target root = 1 + Target symmetry = none + Ground state energy = -7230.543092666350 + Excitation energy = 0.467114324715 + Excited state energy = -7230.075978341635 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.397 0.276 18.300 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.43E-01 0.10+100 3.8 + 2 2 0 0.75E-02 0.28E-02 3.8 + 3 3 0 0.69E-02 0.15E-03 3.8 + 4 4 0 0.28E-02 0.66E-04 3.8 + 5 5 1 0.73E-04 0.23E-05 3.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7230.543092666350 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.438133917 a.u. 11.9222 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.06089 + Occ. 27 b2u --- Virt. 28 ag 0.99520 + + Target root = 1 + Target symmetry = none + Ground state energy = -7230.543092666350 + Excitation energy = 0.438133917491 + Excited state energy = -7230.104958748860 + + + Task times cpu: 46.3s wall: 46.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 568.9 + Time prior to 1st pass: 568.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 570.9 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 572.8 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 574.7 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 576.6 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 578.5 + + + Total DFT energy = -7236.463906705249 + One electron energy = -9932.496481891572 + Coulomb energy = 2880.160712533085 + Exchange-Corr. energy = -184.128137346761 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159502 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u + MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191061 5 Xe px 10 0.729277 5 Xe px + 7 -0.213480 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u + MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191061 5 Xe py 11 0.729277 5 Xe py + 8 -0.213480 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag + MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx + 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx + 31 -0.279184 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g + MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g + MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g + MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag + MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx + 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx + 33 -0.279176 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag + MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696801 5 Xe s 4 0.522465 5 Xe s + 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u + MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz + 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u + MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950155 5 Xe px 13 0.561523 5 Xe px + 10 0.251888 5 Xe px 19 0.228210 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u + MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950174 5 Xe py 14 0.561531 5 Xe py + 11 0.251891 5 Xe py 20 0.228188 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag + MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.155054 5 Xe s 5 1.709561 5 Xe s + 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy + 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s + 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy + 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u + MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz + 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u + MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340736 5 Xe px 16 -1.210364 5 Xe px + 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u + MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340740 5 Xe py 17 -1.210348 5 Xe py + 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag + MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx + 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy + 28 -0.251299 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g + MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz + 24 -0.217659 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g + MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz + 26 -0.217659 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g + MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy + 23 -0.217659 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag + MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx + 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz + 28 -0.251201 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag + MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx + 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz + 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy + 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s + 5 -1.559727 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 6.0 + 2 2 0 0.52E-02 0.36E-02 6.1 + 3 3 0 0.13E-02 0.31E-04 6.1 + 4 4 1 0.90E-04 0.81E-06 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04293 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37096 + + Occ. 24 ag --- Virt. 31 b2u -0.05480 + Occ. 27 b2u --- Virt. 28 ag 0.99753 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.511574913378 + Excited state energy = -7235.952331791870 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.77E-01 0.10+100 6.0 + 2 2 0 0.73E-02 0.75E-02 6.0 + 3 3 0 0.20E-02 0.46E-04 6.0 + 4 4 0 0.37E-02 0.99E-05 6.0 + 5 5 0 0.36E-03 0.77E-05 6.0 + 6 6 1 0.23E-04 0.24E-07 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.490860520 a.u. 13.3570 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08462 + Occ. 27 b2u --- Virt. 28 ag -0.99416 + Occ. 27 b2u --- Virt. 37 ag 0.06015 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.490860519632 + Excited state energy = -7235.973046185616 + + + Task times cpu: 72.1s wall: 72.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 641.0 + Time prior to 1st pass: 641.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7237.6094654177 -7.24D+03 6.34D-03 1.15D-02 642.9 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7237.6108748954 -1.41D-03 9.45D-04 6.36D-04 644.8 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7237.6109184451 -4.35D-05 1.69D-04 3.95D-06 646.7 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7237.6109189540 -5.09D-07 1.18D-05 1.90D-08 648.6 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7237.6109189569 -2.88D-09 7.61D-07 1.61D-10 650.5 + + + Total DFT energy = -7237.610918956902 + One electron energy = -9932.666634652165 + Coulomb energy = 2880.335869584580 + Exchange-Corr. energy = -185.280153889318 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000158804 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.097567D+00 Symmetry=b3u + MO Center= -4.5D-12, 1.3D-22, -1.5D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191081 5 Xe px 10 0.729281 5 Xe px + 7 -0.213481 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.097565D+00 Symmetry=b2u + MO Center= -1.3D-22, 4.8D-12, -1.4D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191081 5 Xe py 11 0.729281 5 Xe py + 8 -0.213481 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.861879D+00 Symmetry=ag + MO Center= -4.9D-29, -9.2D-29, -4.6D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041925 5 Xe dzz 28 -0.762738 5 Xe dxx + 27 -0.414310 5 Xe dzz 22 0.303295 5 Xe dxx + 31 -0.279186 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.861879D+00 Symmetry=b2g + MO Center= 1.5D-23, 9.2D-34, 1.6D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868327 5 Xe dxz 24 -0.742920 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.861878D+00 Symmetry=b3g + MO Center= -6.1D-34, -1.3D-23, 1.3D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868327 5 Xe dyz 26 -0.742920 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.861876D+00 Symmetry=b1g + MO Center= 1.3D-23, -1.4D-23, -6.3D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868327 5 Xe dxy 23 -0.742920 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.861876D+00 Symmetry=ag + MO Center= -7.1D-28, -9.3D-28, -1.9D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041923 5 Xe dyy 28 -0.762744 5 Xe dxx + 25 -0.414309 5 Xe dyy 22 0.303297 5 Xe dxx + 33 -0.279179 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-1.014434D+00 Symmetry=ag + MO Center= -2.4D-10, 2.7D-10, -1.7D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697804 5 Xe s 4 0.523103 5 Xe s + 6 -0.470548 5 Xe s 3 -0.275316 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-5.226450D-01 Symmetry=b1u + MO Center= -1.2D-20, 8.6D-21, 1.6D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.952075 5 Xe pz 15 0.562265 5 Xe pz + 12 0.252197 5 Xe pz 21 0.226081 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-5.226354D-01 Symmetry=b3u + MO Center= 2.2D-10, 1.2D-20, -1.8D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.952095 5 Xe px 13 0.562273 5 Xe px + 10 0.252200 5 Xe px 19 0.226059 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-5.226259D-01 Symmetry=b2u + MO Center= -1.4D-20, -2.6D-10, -1.4D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.952114 5 Xe py 14 0.562280 5 Xe py + 11 0.252203 5 Xe py 20 0.226038 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.466242D-01 Symmetry=ag + MO Center= -5.8D-10, -2.3D-11, 1.1D-10, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.149691 5 Xe s 5 1.711054 5 Xe s + 34 -1.326524 5 Xe dxx 37 -1.326586 5 Xe dyy + 39 -1.326462 5 Xe dzz 4 0.759201 5 Xe s + 28 0.701951 5 Xe dxx 31 0.701931 5 Xe dyy + 33 0.701972 5 Xe dzz 3 -0.386341 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.885973D-01 Symmetry=b1u + MO Center= 6.3D-13, -2.0D-12, -9.4D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341097 5 Xe pz 18 -1.208854 5 Xe pz + 15 -0.484147 5 Xe pz 12 -0.205786 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.886280D-01 Symmetry=b3u + MO Center= 5.6D-10, -2.0D-12, 2.8D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341101 5 Xe px 16 -1.208838 5 Xe px + 13 -0.484138 5 Xe px 10 -0.205782 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.886588D-01 Symmetry=b2u + MO Center= 1.4D-13, 7.1D-12, 2.3D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341104 5 Xe py 17 -1.208822 5 Xe py + 14 -0.484129 5 Xe py 11 -0.205778 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.156144D-01 Symmetry=ag + MO Center= 5.8D-12, -1.3D-14, -1.6D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013828 5 Xe dzz 34 -0.742068 5 Xe dxx + 33 0.343140 5 Xe dzz 37 -0.271532 5 Xe dyy + 28 -0.251279 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.156159D-01 Symmetry=b2g + MO Center= -6.3D-13, 4.5D-23, -2.8D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817823 5 Xe dxz 30 0.615383 5 Xe dxz + 24 -0.217636 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.156240D-01 Symmetry=b3g + MO Center= -4.7D-23, 2.0D-12, -2.3D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817823 5 Xe dyz 32 0.615382 5 Xe dyz + 26 -0.217636 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.156320D-01 Symmetry=b1g + MO Center= -1.4D-13, 2.0D-12, -4.8D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817823 5 Xe dxy 29 0.615382 5 Xe dxy + 23 -0.217636 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.156335D-01 Symmetry=ag + MO Center= 5.5D-12, -1.9D-13, -1.9D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013691 5 Xe dyy 34 -0.742179 5 Xe dxx + 31 0.343230 5 Xe dyy 39 -0.271740 5 Xe dzz + 28 -0.251179 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.336834D+00 Symmetry=ag + MO Center= 2.1D-11, 5.1D-13, -3.4D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.719364 5 Xe s 34 -2.751282 5 Xe dxx + 37 -2.751288 5 Xe dyy 39 -2.751277 5 Xe dzz + 28 1.663701 5 Xe dxx 31 1.663699 5 Xe dyy + 33 1.663703 5 Xe dzz 4 1.558529 5 Xe s + 5 -1.557076 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.609586 -10.304793 -10.304793 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.609405 -10.304702 -10.304702 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.609767 -10.304883 -10.304883 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.523 0.247 20.932 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 6.0 + 2 2 0 0.52E-02 0.36E-02 6.0 + 3 3 0 0.13E-02 0.31E-04 6.0 + 4 4 1 0.89E-04 0.80E-06 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7237.610918956902 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.512927817 a.u. 13.9575 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04157 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37097 + + Occ. 24 ag --- Virt. 31 b2u -0.05504 + Occ. 27 b2u --- Virt. 28 ag 0.99752 + + Target root = 1 + Target symmetry = none + Ground state energy = -7237.610918956902 + Excitation energy = 0.512927816724 + Excited state energy = -7237.097991140178 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.523 0.247 20.932 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.77E-01 0.10+100 6.0 + 2 2 0 0.73E-02 0.75E-02 6.0 + 3 3 0 0.23E-02 0.48E-04 6.1 + 4 4 0 0.46E-02 0.16E-04 6.1 + 5 5 0 0.37E-03 0.10E-04 6.0 + 6 6 1 0.24E-04 0.26E-07 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7237.610918956902 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.492133304 a.u. 13.3916 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08456 + Occ. 27 b2u --- Virt. 28 ag -0.99395 + Occ. 27 b2u --- Virt. 37 ag 0.06039 + + Target root = 1 + Target symmetry = none + Ground state energy = -7237.610918956902 + Excitation energy = 0.492133304019 + Excited state energy = -7237.118785652884 + + + Task times cpu: 71.9s wall: 72.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 712.9 + Time prior to 1st pass: 712.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 714.9 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 716.8 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 718.7 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 720.6 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 722.6 + + + Total DFT energy = -7236.463906705249 + One electron energy = -9932.496481891572 + Coulomb energy = 2880.160712533085 + Exchange-Corr. energy = -184.128137346761 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159502 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u + MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191061 5 Xe px 10 0.729277 5 Xe px + 7 -0.213480 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u + MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191061 5 Xe py 11 0.729277 5 Xe py + 8 -0.213480 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag + MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx + 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx + 31 -0.279184 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g + MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g + MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g + MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag + MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx + 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx + 33 -0.279176 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag + MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696801 5 Xe s 4 0.522465 5 Xe s + 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u + MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz + 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u + MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950155 5 Xe px 13 0.561523 5 Xe px + 10 0.251888 5 Xe px 19 0.228210 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u + MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950174 5 Xe py 14 0.561531 5 Xe py + 11 0.251891 5 Xe py 20 0.228188 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag + MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.155054 5 Xe s 5 1.709561 5 Xe s + 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy + 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s + 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy + 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u + MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz + 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u + MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340736 5 Xe px 16 -1.210364 5 Xe px + 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u + MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340740 5 Xe py 17 -1.210348 5 Xe py + 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag + MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx + 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy + 28 -0.251299 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g + MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz + 24 -0.217659 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g + MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz + 26 -0.217659 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g + MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy + 23 -0.217659 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag + MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx + 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz + 28 -0.251201 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag + MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx + 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz + 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy + 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s + 5 -1.559727 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 6.1 + 2 2 0 0.52E-02 0.36E-02 6.1 + 3 3 0 0.13E-02 0.31E-04 6.1 + 4 4 1 0.90E-04 0.81E-06 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04293 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37096 + + Occ. 24 ag --- Virt. 31 b2u -0.05480 + Occ. 27 b2u --- Virt. 28 ag 0.99753 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.511574913378 + Excited state energy = -7235.952331791870 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.78E-01 0.10+100 5.9 + 2 2 0 0.74E-02 0.76E-02 6.0 + 3 3 0 0.24E-02 0.51E-04 6.1 + 4 4 0 0.49E-02 0.19E-04 6.1 + 5 5 0 0.37E-03 0.11E-04 6.1 + 6 6 1 0.24E-04 0.26E-07 6.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.489963394 a.u. 13.3326 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08516 + Occ. 27 b2u --- Virt. 28 ag -0.99381 + Occ. 27 b2u --- Virt. 37 ag 0.06046 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.489963393932 + Excited state energy = -7235.973943311316 + + + Task times cpu: 72.0s wall: 72.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 785.0 + Time prior to 1st pass: 785.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 786.9 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 788.8 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 790.8 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 792.7 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 794.6 + + + Total DFT energy = -7236.463906705249 + One electron energy = -9932.496481891572 + Coulomb energy = 2880.160712533085 + Exchange-Corr. energy = -184.128137346761 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159502 + + Total iterative time = 9.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u + MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191061 5 Xe px 10 0.729277 5 Xe px + 7 -0.213480 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u + MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191061 5 Xe py 11 0.729277 5 Xe py + 8 -0.213480 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag + MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx + 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx + 31 -0.279184 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g + MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g + MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g + MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag + MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx + 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx + 33 -0.279176 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag + MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696801 5 Xe s 4 0.522465 5 Xe s + 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u + MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz + 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u + MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950155 5 Xe px 13 0.561523 5 Xe px + 10 0.251888 5 Xe px 19 0.228210 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u + MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950174 5 Xe py 14 0.561531 5 Xe py + 11 0.251891 5 Xe py 20 0.228188 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag + MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.155054 5 Xe s 5 1.709561 5 Xe s + 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy + 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s + 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy + 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u + MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz + 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u + MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340736 5 Xe px 16 -1.210364 5 Xe px + 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u + MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340740 5 Xe py 17 -1.210348 5 Xe py + 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag + MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx + 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy + 28 -0.251299 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g + MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz + 24 -0.217659 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g + MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz + 26 -0.217659 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g + MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy + 23 -0.217659 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag + MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx + 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz + 28 -0.251201 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag + MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx + 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz + 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy + 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s + 5 -1.559727 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 5.9 + 2 2 0 0.52E-02 0.36E-02 6.0 + 3 3 0 0.13E-02 0.31E-04 5.9 + 4 4 1 0.90E-04 0.81E-06 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04293 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37096 + + Occ. 24 ag --- Virt. 31 b2u -0.05480 + Occ. 27 b2u --- Virt. 28 ag 0.99753 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.511574913378 + Excited state energy = -7235.952331791870 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.78E-01 0.10+100 6.1 + 2 2 0 0.75E-02 0.76E-02 5.9 + 3 3 0 0.25E-02 0.51E-04 5.9 + 4 4 0 0.50E-02 0.20E-04 6.1 + 5 5 0 0.37E-03 0.11E-04 6.1 + 6 6 1 0.24E-04 0.26E-07 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.489912480 a.u. 13.3312 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08519 + Occ. 27 b2u --- Virt. 28 ag -0.99379 + Occ. 27 b2u --- Virt. 37 ag 0.06047 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.489912480437 + Excited state energy = -7235.973994224812 + + + Task times cpu: 71.6s wall: 71.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 856.6 + Time prior to 1st pass: 856.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 858.5 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 860.4 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 862.3 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 864.2 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 866.1 + + + Total DFT energy = -7236.463906705249 + One electron energy = -9932.496481891572 + Coulomb energy = 2880.160712533085 + Exchange-Corr. energy = -184.128137346761 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159502 + + Total iterative time = 9.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u + MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191061 5 Xe px 10 0.729277 5 Xe px + 7 -0.213480 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u + MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191061 5 Xe py 11 0.729277 5 Xe py + 8 -0.213480 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag + MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx + 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx + 31 -0.279184 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g + MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g + MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g + MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag + MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx + 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx + 33 -0.279176 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag + MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696801 5 Xe s 4 0.522465 5 Xe s + 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u + MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz + 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u + MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950155 5 Xe px 13 0.561523 5 Xe px + 10 0.251888 5 Xe px 19 0.228210 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u + MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950174 5 Xe py 14 0.561531 5 Xe py + 11 0.251891 5 Xe py 20 0.228188 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag + MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.155054 5 Xe s 5 1.709561 5 Xe s + 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy + 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s + 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy + 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u + MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz + 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u + MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340736 5 Xe px 16 -1.210364 5 Xe px + 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u + MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340740 5 Xe py 17 -1.210348 5 Xe py + 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag + MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx + 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy + 28 -0.251299 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g + MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz + 24 -0.217659 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g + MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz + 26 -0.217659 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g + MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy + 23 -0.217659 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag + MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx + 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz + 28 -0.251201 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag + MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx + 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz + 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy + 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s + 5 -1.559727 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 5.9 + 2 2 0 0.52E-02 0.36E-02 5.9 + 3 3 0 0.13E-02 0.31E-04 5.9 + 4 4 1 0.90E-04 0.81E-06 5.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04293 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37096 + + Occ. 24 ag --- Virt. 31 b2u -0.05480 + Occ. 27 b2u --- Virt. 28 ag 0.99753 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.511574913378 + Excited state energy = -7235.952331791870 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.78E-01 0.10+100 6.0 + 2 2 0 0.75E-02 0.76E-02 6.0 + 3 3 0 0.27E-02 0.54E-04 6.0 + 4 4 0 0.55E-02 0.26E-04 6.1 + 5 5 0 0.38E-03 0.12E-04 6.1 + 6 6 1 0.24E-04 0.27E-07 6.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.489549000 a.u. 13.3213 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08535 + Occ. 27 b2u --- Virt. 28 ag -0.99362 + Occ. 27 b2u --- Virt. 37 ag 0.06050 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.489548999718 + Excited state energy = -7235.974357705531 + + + Task times cpu: 71.3s wall: 71.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 927.9 + Time prior to 1st pass: 927.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7236.4627224771 -7.24D+03 5.77D-03 1.01D-02 929.8 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7236.4638700323 -1.15D-03 8.72D-04 5.28D-04 931.8 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7236.4639063341 -3.63D-05 1.49D-04 2.80D-06 933.7 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7236.4639067029 -3.69D-07 1.10D-05 1.61D-08 935.6 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7236.4639067052 -2.33D-09 6.21D-07 1.10D-10 937.5 + + + Total DFT energy = -7236.463906705249 + One electron energy = -9932.496481891572 + Coulomb energy = 2880.160712533085 + Exchange-Corr. energy = -184.128137346761 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159502 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.079209D+00 Symmetry=b3u + MO Center= -3.9D-12, 8.6D-23, -1.0D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191061 5 Xe px 10 0.729277 5 Xe px + 7 -0.213480 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.079207D+00 Symmetry=b2u + MO Center= -8.6D-23, 3.9D-12, -8.6D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191061 5 Xe py 11 0.729277 5 Xe py + 8 -0.213480 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=ag + MO Center= 2.3D-28, -1.9D-28, -9.4D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041915 5 Xe dzz 28 -0.762731 5 Xe dxx + 27 -0.414311 5 Xe dzz 22 0.303295 5 Xe dxx + 31 -0.279184 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.843630D+00 Symmetry=b2g + MO Center= 6.8D-24, 3.8D-34, 7.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868309 5 Xe dxz 24 -0.742922 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.843629D+00 Symmetry=b3g + MO Center= -2.5D-34, -5.8D-24, 5.9D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868309 5 Xe dyz 26 -0.742922 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.843628D+00 Symmetry=b1g + MO Center= 5.8D-24, -6.4D-24, -2.6D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868309 5 Xe dxy 23 -0.742922 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.843627D+00 Symmetry=ag + MO Center= 5.8D-28, -2.1D-28, -1.1D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041913 5 Xe dyy 28 -0.762737 5 Xe dxx + 25 -0.414310 5 Xe dyy 22 0.303298 5 Xe dxx + 33 -0.279176 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.963876D-01 Symmetry=ag + MO Center= -1.3D-10, 1.6D-10, -8.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696801 5 Xe s 4 0.522465 5 Xe s + 6 -0.473636 5 Xe s 3 -0.275084 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-5.048908D-01 Symmetry=b1u + MO Center= -4.8D-21, 3.4D-21, 7.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950135 5 Xe pz 15 0.561515 5 Xe pz + 12 0.251884 5 Xe pz 21 0.228232 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-5.048812D-01 Symmetry=b3u + MO Center= 1.2D-10, 5.3D-21, -7.5D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950155 5 Xe px 13 0.561523 5 Xe px + 10 0.251888 5 Xe px 19 0.228210 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-5.048717D-01 Symmetry=b2u + MO Center= -6.6D-21, -1.5D-10, -6.8D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950174 5 Xe py 14 0.561531 5 Xe py + 11 0.251891 5 Xe py 20 0.228188 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.625561D-01 Symmetry=ag + MO Center= -3.8D-10, -5.2D-12, 8.0D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.155054 5 Xe s 5 1.709561 5 Xe s + 34 -1.329296 5 Xe dxx 37 -1.329357 5 Xe dyy + 39 -1.329235 5 Xe dzz 4 0.762148 5 Xe s + 28 0.704120 5 Xe dxx 31 0.704099 5 Xe dyy + 33 0.704140 5 Xe dzz 3 -0.386473 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.040200D-01 Symmetry=b1u + MO Center= 6.3D-13, -1.4D-12, -6.6D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340733 5 Xe pz 18 -1.210379 5 Xe pz + 15 -0.485066 5 Xe pz 12 -0.206202 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.040506D-01 Symmetry=b3u + MO Center= 3.7D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340736 5 Xe px 16 -1.210364 5 Xe px + 13 -0.485056 5 Xe px 10 -0.206198 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.040813D-01 Symmetry=b2u + MO Center= 2.7D-13, -6.0D-12, 1.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340740 5 Xe py 17 -1.210348 5 Xe py + 14 -0.485047 5 Xe py 11 -0.206194 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.332190D-01 Symmetry=ag + MO Center= 3.6D-12, -8.8D-15, -1.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx + 33 0.343170 5 Xe dzz 37 -0.271534 5 Xe dyy + 28 -0.251299 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.332205D-01 Symmetry=b2g + MO Center= -6.3D-13, 2.2D-23, -2.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817823 5 Xe dxz 30 0.615435 5 Xe dxz + 24 -0.217659 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.332285D-01 Symmetry=b3g + MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817823 5 Xe dyz 32 0.615435 5 Xe dyz + 26 -0.217659 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.332365D-01 Symmetry=b1g + MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817823 5 Xe dxy 29 0.615435 5 Xe dxy + 23 -0.217659 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.332380D-01 Symmetry=ag + MO Center= 3.4D-12, -1.2D-13, -1.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx + 31 0.343259 5 Xe dyy 39 -0.271737 5 Xe dzz + 28 -0.251201 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.353776D+00 Symmetry=ag + MO Center= 1.4D-11, 2.4D-13, -2.2D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715139 5 Xe s 34 -2.750435 5 Xe dxx + 37 -2.750440 5 Xe dyy 39 -2.750429 5 Xe dzz + 28 1.664443 5 Xe dxx 31 1.664441 5 Xe dyy + 33 1.664445 5 Xe dzz 4 1.560346 5 Xe s + 5 -1.559727 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.643927 -10.321964 -10.321964 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.643745 -10.321872 -10.321872 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.644109 -10.322055 -10.322055 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 6.0 + 2 2 0 0.52E-02 0.36E-02 6.0 + 3 3 0 0.13E-02 0.31E-04 6.1 + 4 4 1 0.90E-04 0.81E-06 6.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.511574913 a.u. 13.9207 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04293 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37096 + + Occ. 24 ag --- Virt. 31 b2u -0.05480 + Occ. 27 b2u --- Virt. 28 ag 0.99753 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.511574913378 + Excited state energy = -7235.952331791870 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.263 20.883 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.78E-01 0.10+100 6.1 + 2 2 0 0.75E-02 0.76E-02 6.1 + 3 3 0 0.25E-02 0.51E-04 6.1 + 4 4 0 0.51E-02 0.21E-04 6.0 + 5 5 0 0.37E-03 0.11E-04 5.9 + 6 6 1 0.24E-04 0.27E-07 5.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.463906705249 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.489849575 a.u. 13.3295 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08522 + Occ. 27 b2u --- Virt. 28 ag -0.99376 + Occ. 27 b2u --- Virt. 37 ag 0.06048 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.463906705249 + Excitation energy = 0.489849574885 + Excited state energy = -7235.974057130364 + + + Task times cpu: 71.7s wall: 71.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 999.6 + Time prior to 1st pass: 999.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7236.4407814680 -7.24D+03 5.72D-03 1.00D-02 1001.5 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7236.4419047446 -1.12D-03 8.64D-04 5.17D-04 1003.3 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7236.4419403590 -3.56D-05 1.47D-04 2.71D-06 1005.2 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7236.4419407182 -3.59D-07 1.09D-05 1.61D-08 1007.1 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7236.4419407205 -2.32D-09 6.21D-07 1.08D-10 1009.0 + + + Total DFT energy = -7236.441940720490 + One electron energy = -9932.479403606287 + Coulomb energy = 2880.143145898345 + Exchange-Corr. energy = -184.105683012548 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159568 + + Total iterative time = 9.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.079005D+00 Symmetry=b3u + MO Center= -3.7D-12, 8.3D-23, -9.8D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191060 5 Xe px 10 0.729275 5 Xe px + 7 -0.213480 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.079004D+00 Symmetry=b2u + MO Center= -8.3D-23, 3.8D-12, -8.4D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191060 5 Xe py 11 0.729275 5 Xe py + 8 -0.213480 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.843435D+00 Symmetry=ag + MO Center= 1.6D-28, 1.2D-28, -8.9D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041914 5 Xe dzz 28 -0.762730 5 Xe dxx + 27 -0.414309 5 Xe dzz 22 0.303294 5 Xe dxx + 31 -0.279183 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.843435D+00 Symmetry=b2g + MO Center= 6.8D-24, 3.7D-34, 7.4D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868306 5 Xe dxz 24 -0.742919 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.843434D+00 Symmetry=b3g + MO Center= -2.5D-34, -5.8D-24, 5.8D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868307 5 Xe dyz 26 -0.742919 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.843433D+00 Symmetry=b1g + MO Center= 5.8D-24, -6.3D-24, -2.5D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868307 5 Xe dxy 23 -0.742919 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.843432D+00 Symmetry=ag + MO Center= -1.3D-28, -6.5D-28, 1.5D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041911 5 Xe dyy 28 -0.762736 5 Xe dxx + 25 -0.414309 5 Xe dyy 22 0.303296 5 Xe dxx + 33 -0.279176 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.962624D-01 Symmetry=ag + MO Center= -1.4D-12, 1.6D-12, -9.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696636 5 Xe s 4 0.522423 5 Xe s + 6 -0.473919 5 Xe s 3 -0.275049 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-5.048094D-01 Symmetry=b1u + MO Center= 2.7D-22, -2.8D-22, -1.2D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949954 5 Xe pz 15 0.561445 5 Xe pz + 12 0.251854 5 Xe pz 21 0.228433 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-5.047998D-01 Symmetry=b3u + MO Center= 4.8D-13, -2.6D-22, 2.5D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.949974 5 Xe px 13 0.561452 5 Xe px + 10 0.251858 5 Xe px 19 0.228411 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-5.047903D-01 Symmetry=b2u + MO Center= 3.1D-22, -6.5D-13, 3.1D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949993 5 Xe py 14 0.561460 5 Xe py + 11 0.251861 5 Xe py 20 0.228389 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.624928D-01 Symmetry=ag + MO Center= -3.8D-10, -5.0D-12, 8.0D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.155289 5 Xe s 5 1.709554 5 Xe s + 34 -1.329426 5 Xe dxx 37 -1.329487 5 Xe dyy + 39 -1.329365 5 Xe dzz 4 0.762231 5 Xe s + 28 0.704179 5 Xe dxx 31 0.704158 5 Xe dyy + 33 0.704199 5 Xe dzz 3 -0.386488 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.039999D-01 Symmetry=b1u + MO Center= 6.2D-13, -1.4D-12, -7.4D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340698 5 Xe pz 18 -1.210521 5 Xe pz + 15 -0.485151 5 Xe pz 12 -0.206240 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.040306D-01 Symmetry=b3u + MO Center= 3.6D-10, -1.4D-12, 2.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340702 5 Xe px 16 -1.210506 5 Xe px + 13 -0.485141 5 Xe px 10 -0.206236 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.040612D-01 Symmetry=b2u + MO Center= 2.6D-13, 2.7D-12, 1.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340706 5 Xe py 17 -1.210490 5 Xe py + 14 -0.485132 5 Xe py 11 -0.206232 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.332628D-01 Symmetry=ag + MO Center= 3.7D-12, -9.3D-15, -1.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx + 33 0.343175 5 Xe dzz 37 -0.271534 5 Xe dyy + 28 -0.251303 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.332643D-01 Symmetry=b2g + MO Center= -6.2D-13, 1.5D-24, -2.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817823 5 Xe dxz 30 0.615444 5 Xe dxz + 24 -0.217662 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.332723D-01 Symmetry=b3g + MO Center= -8.0D-24, 1.4D-12, -1.7D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817823 5 Xe dyz 32 0.615444 5 Xe dyz + 26 -0.217662 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.332804D-01 Symmetry=b1g + MO Center= -2.6D-13, 1.4D-12, -8.7D-24, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817823 5 Xe dxy 29 0.615443 5 Xe dxy + 23 -0.217662 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.332818D-01 Symmetry=ag + MO Center= 3.4D-12, -1.3D-13, -1.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013690 5 Xe dyy 34 -0.742179 5 Xe dxx + 31 0.343264 5 Xe dyy 39 -0.271737 5 Xe dzz + 28 -0.251205 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.353817D+00 Symmetry=ag + MO Center= 1.4D-11, 2.4D-13, -2.3D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.714951 5 Xe s 34 -2.750405 5 Xe dxx + 37 -2.750411 5 Xe dyy 39 -2.750399 5 Xe dzz + 28 1.664534 5 Xe dxx 31 1.664532 5 Xe dyy + 33 1.664536 5 Xe dzz 4 1.560524 5 Xe s + 5 -1.559918 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.647260 -10.323630 -10.323630 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.647077 -10.323539 -10.323539 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.647442 -10.323721 -10.323721 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.262 20.879 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 5.9 + 2 2 0 0.52E-02 0.36E-02 5.8 + 3 3 0 0.12E-02 0.31E-04 5.9 + 4 4 1 0.90E-04 0.81E-06 5.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.441940720490 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.511451494 a.u. 13.9173 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04311 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37100 + + Occ. 24 ag --- Virt. 31 b2u -0.05478 + Occ. 27 b2u --- Virt. 28 ag 0.99753 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.441940720490 + Excitation energy = 0.511451494446 + Excited state energy = -7235.930489226043 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.262 20.879 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.78E-01 0.10+100 5.8 + 2 2 0 0.74E-02 0.76E-02 5.9 + 3 3 0 0.23E-02 0.49E-04 5.9 + 4 4 0 0.46E-02 0.16E-04 5.9 + 5 5 0 0.37E-03 0.99E-05 5.9 + 6 6 1 0.24E-04 0.26E-07 5.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.441940720490 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.490022331 a.u. 13.3342 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08514 + Occ. 27 b2u --- Virt. 28 ag -0.99391 + Occ. 27 b2u --- Virt. 37 ag 0.06044 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.441940720490 + Excitation energy = 0.490022331127 + Excited state energy = -7235.951918389363 + + + Task times cpu: 69.9s wall: 70.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1069.5 + Time prior to 1st pass: 1069.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7235.2283715331 -7.24D+03 4.45D-03 7.24D-03 1071.9 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7235.2291318987 -7.60D-04 6.91D-04 3.33D-04 1074.2 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7235.2277349696 1.40D-03 5.12D-04 3.46D-05 1076.5 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7235.2277450987 -1.01D-05 9.70D-05 1.55D-06 1078.8 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7235.2277452702 -1.72D-07 3.47D-05 8.84D-08 1081.1 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7235.2277452945 -2.43D-08 5.75D-06 5.24D-09 1083.4 + + + Total DFT energy = -7235.227745294512 + One electron energy = -9932.239697561357 + Coulomb energy = 2879.893753724314 + Exchange-Corr. energy = -182.881801457469 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000160035 + + Total iterative time = 13.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.059589D+00 Symmetry=b3u + MO Center= -2.9D-11, -1.5D-22, 1.9D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190699 5 Xe px 10 0.729386 5 Xe px + 7 -0.213567 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.059588D+00 Symmetry=b2u + MO Center= 1.3D-22, 2.5D-11, 1.4D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190699 5 Xe py 11 0.729386 5 Xe py + 8 -0.213567 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.828161D+00 Symmetry=ag + MO Center= -4.3D-27, 7.3D-28, 7.5D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041725 5 Xe dzz 28 -0.762593 5 Xe dxx + 27 -0.414367 5 Xe dzz 22 0.303336 5 Xe dxx + 31 -0.279131 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.828161D+00 Symmetry=b2g + MO Center= 5.9D-23, -2.6D-34, 5.9D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.867968 5 Xe dxz 24 -0.743021 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.828160D+00 Symmetry=b3g + MO Center= 2.0D-34, -5.1D-23, 4.4D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867969 5 Xe dyz 26 -0.743021 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.828158D+00 Symmetry=b1g + MO Center= 4.3D-23, -4.9D-23, 2.0D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.867969 5 Xe dxy 23 -0.743021 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.828158D+00 Symmetry=ag + MO Center= 1.5D-27, 5.4D-27, 7.8D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041723 5 Xe dyy 28 -0.762597 5 Xe dxx + 25 -0.414366 5 Xe dyy 22 0.303338 5 Xe dxx + 33 -0.279127 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.872855D-01 Symmetry=ag + MO Center= -8.4D-13, -4.7D-13, -2.5D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694589 5 Xe s 4 0.522628 5 Xe s + 6 -0.477914 5 Xe s 3 -0.274798 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.962151D-01 Symmetry=b1u + MO Center= 2.4D-21, -2.5D-21, 4.5D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.948945 5 Xe pz 15 0.561513 5 Xe pz + 12 0.252055 5 Xe pz 21 0.229551 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.962055D-01 Symmetry=b3u + MO Center= 2.8D-12, -2.3D-21, 2.1D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.948965 5 Xe px 13 0.561521 5 Xe px + 10 0.252058 5 Xe px 19 0.229529 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-4.961960D-01 Symmetry=b2u + MO Center= 3.1D-21, -2.0D-12, 3.1D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.948985 5 Xe py 14 0.561529 5 Xe py + 11 0.252061 5 Xe py 20 0.229507 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.691245D-01 Symmetry=ag + MO Center= 1.3D-09, -8.1D-10, -1.0D-10, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.151284 5 Xe s 5 1.713057 5 Xe s + 34 -1.327494 5 Xe dxx 37 -1.327554 5 Xe dyy + 39 -1.327434 5 Xe dzz 4 0.756791 5 Xe s + 28 0.700455 5 Xe dxx 31 0.700435 5 Xe dyy + 33 0.700476 5 Xe dzz 3 -0.386639 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.150928D-01 Symmetry=b1u + MO Center= 2.5D-21, -2.7D-21, 9.8D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340508 5 Xe pz 18 -1.211316 5 Xe pz + 15 -0.485928 5 Xe pz 12 -0.206705 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.151237D-01 Symmetry=b3u + MO Center= -1.3D-09, 9.2D-22, -8.4D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340512 5 Xe px 16 -1.211301 5 Xe px + 13 -0.485918 5 Xe px 10 -0.206701 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.151547D-01 Symmetry=b2u + MO Center= 5.4D-22, 8.2D-10, 5.3D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340516 5 Xe py 17 -1.211285 5 Xe py + 14 -0.485909 5 Xe py 11 -0.206697 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.417909D-01 Symmetry=ag + MO Center= 1.2D-25, -8.1D-27, 1.0D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013825 5 Xe dzz 34 -0.742050 5 Xe dxx + 33 0.343741 5 Xe dzz 37 -0.271552 5 Xe dyy + 28 -0.251710 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.417924D-01 Symmetry=b2g + MO Center= -1.4D-37, -8.8D-39, -2.6D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817812 5 Xe dxz 30 0.616456 5 Xe dxz + 24 -0.218128 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.418004D-01 Symmetry=b3g + MO Center= 9.4D-39, 5.1D-37, -3.2D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817812 5 Xe dyz 32 0.616455 5 Xe dyz + 26 -0.218128 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.418084D-01 Symmetry=b1g + MO Center= -1.9D-36, 2.9D-35, -7.8D-39, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817812 5 Xe dxy 29 0.616455 5 Xe dxy + 23 -0.218128 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.418099D-01 Symmetry=ag + MO Center= -7.2D-26, -6.4D-26, 3.0D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013681 5 Xe dyy 34 -0.742187 5 Xe dxx + 31 0.343825 5 Xe dyy 39 -0.271716 5 Xe dzz + 28 -0.251623 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.365296D+00 Symmetry=ag + MO Center= 6.1D-24, 1.2D-25, -1.5D-25, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715143 5 Xe s 34 -2.749679 5 Xe dxx + 37 -2.749685 5 Xe dyy 39 -2.749674 5 Xe dzz + 28 1.660491 5 Xe dxx 31 1.660489 5 Xe dyy + 33 1.660493 5 Xe dzz 4 1.552568 5 Xe s + 5 -1.556232 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.670167 -10.335083 -10.335083 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.669984 -10.334992 -10.334992 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.670350 -10.335175 -10.335175 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.496 0.269 20.825 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.56E-01 0.10+100 6.4 + 2 2 0 0.49E-02 0.34E-02 6.5 + 3 3 0 0.12E-02 0.31E-04 6.5 + 4 4 1 0.93E-04 0.74E-06 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7235.227745294512 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.509108696 a.u. 13.8536 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03849 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.36603 + + Occ. 24 ag --- Virt. 31 b2u -0.05431 + Occ. 27 b2u --- Virt. 28 ag 0.99761 + + Target root = 1 + Target symmetry = none + Ground state energy = -7235.227745294512 + Excitation energy = 0.509108695793 + Excited state energy = -7234.718636598719 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.496 0.269 20.825 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.79E-01 0.10+100 6.5 + 2 2 0 0.74E-02 0.76E-02 6.5 + 3 3 0 0.17E-02 0.43E-04 6.5 + 4 4 0 0.21E-02 0.33E-05 6.5 + 5 5 0 0.43E-03 0.55E-05 6.5 + 6 6 1 0.29E-04 0.37E-07 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7235.227745294512 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.494426129 a.u. 13.4540 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u -0.08234 + Occ. 27 b2u --- Virt. 28 ag 0.99443 + Occ. 27 b2u --- Virt. 37 ag -0.06317 + + Target root = 1 + Target symmetry = none + Ground state energy = -7235.227745294512 + Excitation energy = 0.494426129283 + Excited state energy = -7234.733319165229 + + + Task times cpu: 81.0s wall: 82.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1150.5 + Time prior to 1st pass: 1150.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7235.1699767720 -7.24D+03 4.31D-03 8.31D-03 1152.8 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7235.1707061735 -7.29D-04 6.82D-04 3.16D-04 1155.1 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7235.1687824850 1.92D-03 6.00D-04 6.32D-05 1157.4 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7235.1688006861 -1.82D-05 2.25D-04 4.10D-06 1159.8 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7235.1688013977 -7.12D-07 8.10D-05 4.71D-07 1162.1 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7235.1688015294 -1.32D-07 1.35D-05 3.41D-08 1164.4 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7235.1688015394 -1.01D-08 3.30D-06 1.44D-09 1166.7 + + + Total DFT energy = -7235.168801539436 + One electron energy = -9932.250715463559 + Coulomb energy = 2879.904666892868 + Exchange-Corr. energy = -182.822752968744 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159943 + + Total iterative time = 16.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.058150D+00 Symmetry=b3u + MO Center= -5.2D-11, -6.1D-22, 7.6D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190646 5 Xe px 10 0.729404 5 Xe px + 7 -0.213580 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.058149D+00 Symmetry=b2u + MO Center= 5.6D-22, 4.8D-11, 5.8D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190646 5 Xe py 11 0.729404 5 Xe py + 8 -0.213580 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.827386D+00 Symmetry=ag + MO Center= -1.0D-26, -4.6D-28, 5.2D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041699 5 Xe dzz 28 -0.762576 5 Xe dxx + 27 -0.414375 5 Xe dzz 22 0.303343 5 Xe dxx + 31 -0.279123 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.827386D+00 Symmetry=b2g + MO Center= 1.5D-22, -1.5D-33, 1.5D-22, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.867924 5 Xe dxz 24 -0.743036 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.827385D+00 Symmetry=b3g + MO Center= 1.1D-33, -1.3D-22, 1.1D-22, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867924 5 Xe dyz 26 -0.743036 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.827384D+00 Symmetry=b1g + MO Center= 1.1D-22, -1.3D-22, 1.1D-33, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.867924 5 Xe dxy 23 -0.743036 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.827383D+00 Symmetry=ag + MO Center= -5.0D-27, -6.9D-27, -2.8D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041699 5 Xe dyy 28 -0.762577 5 Xe dxx + 25 -0.414375 5 Xe dyy 22 0.303343 5 Xe dxx + 33 -0.279122 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.873125D-01 Symmetry=ag + MO Center= 2.5D-10, -3.8D-10, 3.4D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694464 5 Xe s 4 0.523243 5 Xe s + 6 -0.478206 5 Xe s 3 -0.274846 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.961765D-01 Symmetry=b1u + MO Center= 3.7D-21, -3.9D-21, 3.4D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949267 5 Xe pz 15 0.561712 5 Xe pz + 12 0.252165 5 Xe pz 21 0.229196 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.961670D-01 Symmetry=b3u + MO Center= -2.0D-10, -4.8D-20, 4.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.949286 5 Xe px 13 0.561719 5 Xe px + 10 0.252168 5 Xe px 19 0.229174 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-4.961574D-01 Symmetry=b2u + MO Center= 7.9D-20, 3.3D-10, 7.9D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949306 5 Xe py 14 0.561727 5 Xe py + 11 0.252172 5 Xe py 20 0.229152 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.691816D-01 Symmetry=ag + MO Center= 7.3D-25, -4.5D-25, 5.0D-25, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.148157 5 Xe s 5 1.714375 5 Xe s + 34 -1.325929 5 Xe dxx 37 -1.325989 5 Xe dyy + 39 -1.325869 5 Xe dzz 4 0.754651 5 Xe s + 28 0.698874 5 Xe dxx 31 0.698854 5 Xe dyy + 33 0.698894 5 Xe dzz 3 -0.386633 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.161424D-01 Symmetry=b1u + MO Center= 3.9D-20, -4.0D-20, -4.1D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340569 5 Xe pz 18 -1.211065 5 Xe pz + 15 -0.485825 5 Xe pz 12 -0.206677 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.161734D-01 Symmetry=b3u + MO Center= -5.6D-11, -5.6D-20, 5.3D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340573 5 Xe px 16 -1.211049 5 Xe px + 13 -0.485815 5 Xe px 10 -0.206673 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.162044D-01 Symmetry=b2u + MO Center= 5.5D-20, 5.5D-11, 5.4D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340576 5 Xe py 17 -1.211034 5 Xe py + 14 -0.485806 5 Xe py 11 -0.206669 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.419171D-01 Symmetry=ag + MO Center= 2.0D-27, -1.8D-26, 9.2D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013825 5 Xe dzz 34 -0.742048 5 Xe dxx + 33 0.343816 5 Xe dzz 37 -0.271556 5 Xe dyy + 28 -0.251764 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.419186D-01 Symmetry=b2g + MO Center= 2.9D-36, -9.2D-42, 4.9D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817811 5 Xe dxz 30 0.616589 5 Xe dxz + 24 -0.218190 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.419266D-01 Symmetry=b3g + MO Center= -3.7D-40, 1.7D-37, -4.3D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817811 5 Xe dyz 32 0.616588 5 Xe dyz + 26 -0.218190 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.419346D-01 Symmetry=b1g + MO Center= 6.1D-36, -6.1D-36, 3.6D-40, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817811 5 Xe dxy 29 0.616588 5 Xe dxy + 23 -0.218190 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.419361D-01 Symmetry=ag + MO Center= -6.8D-26, -1.2D-25, -8.6D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013680 5 Xe dyy 34 -0.742189 5 Xe dxx + 31 0.343899 5 Xe dyy 39 -0.271712 5 Xe dzz + 28 -0.251679 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.365980D+00 Symmetry=ag + MO Center= 3.0D-25, 1.7D-24, 3.5D-25, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.717050 5 Xe s 34 -2.749954 5 Xe dxx + 37 -2.749960 5 Xe dyy 39 -2.749949 5 Xe dzz + 28 1.659526 5 Xe dxx 31 1.659524 5 Xe dyy + 33 1.659528 5 Xe dzz 4 1.550561 5 Xe s + 5 -1.554385 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.665028 -10.332514 -10.332514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.664846 -10.332423 -10.332423 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.665211 -10.332606 -10.332606 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.496 0.269 20.826 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.56E-01 0.10+100 6.7 + 2 2 0 0.49E-02 0.34E-02 6.8 + 3 3 0 0.11E-02 0.30E-04 6.8 + 4 4 1 0.93E-04 0.73E-06 6.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7235.168801539436 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.508907964 a.u. 13.8481 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03699 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.36484 + + Occ. 24 ag --- Virt. 31 b2u -0.05423 + Occ. 27 b2u --- Virt. 28 ag 0.99763 + + Target root = 1 + Target symmetry = none + Ground state energy = -7235.168801539436 + Excitation energy = 0.508907964169 + Excited state energy = -7234.659893575266 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.496 0.269 20.826 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.79E-01 0.10+100 6.8 + 2 2 0 0.75E-02 0.76E-02 6.8 + 3 3 0 0.22E-02 0.49E-04 6.8 + 4 4 0 0.46E-02 0.14E-04 6.8 + 5 5 0 0.45E-03 0.13E-04 6.8 + 6 6 1 0.30E-04 0.40E-07 6.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7235.168801539436 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.495826944 a.u. 13.4921 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08163 + Occ. 27 b2u --- Virt. 28 ag -0.99409 + Occ. 27 b2u --- Virt. 37 ag 0.06343 + + Target root = 1 + Target symmetry = none + Ground state energy = -7235.168801539436 + Excitation energy = 0.495826944009 + Excited state energy = -7234.672974595426 + + + Task times cpu: 86.0s wall: 86.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1236.6 + Time prior to 1st pass: 1236.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.0095276377 -7.23D+03 3.18D-03 3.42D-03 1238.8 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.0099373316 -4.10D-04 5.29D-04 1.84D-04 1240.9 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.0099510425 -1.37D-05 8.16D-05 7.99D-07 1243.1 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.0099511298 -8.74D-08 1.04D-05 8.16D-09 1245.2 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.0099511307 -8.97D-10 3.77D-07 1.06D-11 1247.4 + + + Total DFT energy = -7234.009951130725 + One electron energy = -9931.776443357438 + Coulomb energy = 2879.417328092823 + Exchange-Corr. energy = -181.650835866111 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000162005 + + Total iterative time = 10.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.053427D+00 Symmetry=b3u + MO Center= 4.4D-11, 1.6D-21, -1.9D-21, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190605 5 Xe px 10 0.729275 5 Xe px + 7 -0.213525 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.053425D+00 Symmetry=b2u + MO Center= -1.5D-21, -4.1D-11, -1.5D-21, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190605 5 Xe py 11 0.729275 5 Xe py + 8 -0.213525 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.820029D+00 Symmetry=ag + MO Center= 7.8D-28, 7.5D-28, -2.7D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041663 5 Xe dzz 28 -0.762543 5 Xe dxx + 27 -0.414411 5 Xe dzz 22 0.303367 5 Xe dxx + 31 -0.279119 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.820029D+00 Symmetry=b2g + MO Center= -5.4D-23, -1.6D-33, -5.8D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.867854 5 Xe dxz 24 -0.743099 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.820028D+00 Symmetry=b3g + MO Center= 8.9D-34, 4.6D-23, -5.0D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867854 5 Xe dyz 26 -0.743099 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.820026D+00 Symmetry=b1g + MO Center= -4.9D-23, 4.9D-23, 1.0D-33, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.867855 5 Xe dxy 23 -0.743099 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.820026D+00 Symmetry=ag + MO Center= -9.0D-27, -4.6D-27, 1.6D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041658 5 Xe dyy 28 -0.762554 5 Xe dxx + 25 -0.414409 5 Xe dyy 22 0.303371 5 Xe dxx + 33 -0.279105 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.788539D-01 Symmetry=ag + MO Center= 3.3D-09, -3.1D-09, 3.0D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696100 5 Xe s 4 0.517053 5 Xe s + 6 -0.489028 5 Xe s 3 -0.274841 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.877465D-01 Symmetry=b1u + MO Center= -1.6D-18, 1.3D-18, -3.1D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.943251 5 Xe pz 15 0.559348 5 Xe pz + 12 0.251125 5 Xe pz 21 0.235839 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.877369D-01 Symmetry=b3u + MO Center= -3.3D-09, 1.4D-18, -1.8D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943271 5 Xe px 13 0.559356 5 Xe px + 10 0.251128 5 Xe px 19 0.235817 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-4.877273D-01 Symmetry=b2u + MO Center= -1.3D-18, 3.1D-09, -1.3D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.943292 5 Xe py 14 0.559364 5 Xe py + 11 0.251132 5 Xe py 20 0.235794 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.711777D-01 Symmetry=ag + MO Center= -3.2D-24, 3.1D-25, -2.8D-25, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.177156 5 Xe s 5 1.703418 5 Xe s + 34 -1.340537 5 Xe dxx 37 -1.340594 5 Xe dyy + 39 -1.340479 5 Xe dzz 4 0.772942 5 Xe s + 28 0.712423 5 Xe dxx 31 0.712404 5 Xe dyy + 33 0.712443 5 Xe dzz 3 -0.387013 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.125443D-01 Symmetry=b1u + MO Center= 6.3D-20, -5.0D-20, 2.1D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339416 5 Xe pz 18 -1.215757 5 Xe pz + 15 -0.488656 5 Xe pz 12 -0.207921 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.125746D-01 Symmetry=b3u + MO Center= 7.9D-12, -2.4D-20, 3.0D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339420 5 Xe px 16 -1.215741 5 Xe px + 13 -0.488647 5 Xe px 10 -0.207917 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.126049D-01 Symmetry=b2u + MO Center= 3.0D-20, -1.0D-11, 3.0D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339424 5 Xe py 17 -1.215726 5 Xe py + 14 -0.488638 5 Xe py 11 -0.207912 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.509003D-01 Symmetry=ag + MO Center= 1.6D-25, -7.2D-26, -2.9D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013821 5 Xe dzz 34 -0.742050 5 Xe dxx + 33 0.343931 5 Xe dzz 37 -0.271555 5 Xe dyy + 28 -0.251848 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.509018D-01 Symmetry=b2g + MO Center= 1.7D-34, 2.1D-37, 1.6D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817809 5 Xe dxz 30 0.616794 5 Xe dxz + 24 -0.218283 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.509098D-01 Symmetry=b3g + MO Center= 2.8D-38, -7.7D-34, 1.4D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817809 5 Xe dyz 32 0.616794 5 Xe dyz + 26 -0.218283 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.509178D-01 Symmetry=b1g + MO Center= 2.1D-34, -5.5D-34, -1.1D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817809 5 Xe dxy 29 0.616793 5 Xe dxy + 23 -0.218282 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.509193D-01 Symmetry=ag + MO Center= 2.8D-25, 1.3D-25, 1.9D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013681 5 Xe dyy 34 -0.742184 5 Xe dxx + 31 0.344013 5 Xe dyy 39 -0.271713 5 Xe dzz + 28 -0.251762 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.367264D+00 Symmetry=ag + MO Center= 1.6D-24, -5.3D-25, 3.3D-25, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.697777 5 Xe s 34 -2.747303 5 Xe dxx + 37 -2.747309 5 Xe dyy 39 -2.747297 5 Xe dzz + 28 1.668821 5 Xe dxx 31 1.668819 5 Xe dyy + 33 1.668823 5 Xe dzz 4 1.570523 5 Xe s + 5 -1.571016 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.766686 -10.383343 -10.383343 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.766500 -10.383250 -10.383250 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.766873 -10.383436 -10.383436 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.488 0.271 20.651 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.57E-01 0.10+100 6.5 + 2 2 0 0.50E-02 0.35E-02 6.5 + 3 3 0 0.12E-02 0.28E-04 6.5 + 4 4 1 0.85E-04 0.75E-06 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.009951130725 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.507096335 a.u. 13.7988 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04632 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37011 + + Occ. 24 ag --- Virt. 31 b2u -0.05137 + Occ. 27 b2u --- Virt. 28 ag 0.99765 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.009951130725 + Excitation energy = 0.507096335131 + Excited state energy = -7233.502854795594 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.488 0.271 20.651 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.77E-01 0.10+100 6.5 + 2 2 0 0.75E-02 0.75E-02 6.5 + 3 3 0 0.22E-02 0.50E-04 6.5 + 4 4 0 0.41E-02 0.13E-04 6.5 + 5 5 0 0.32E-03 0.77E-05 6.5 + 6 6 1 0.21E-04 0.20E-07 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.009951130725 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.482690465 a.u. 13.1347 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08500 + Occ. 27 b2u --- Virt. 28 ag -0.99408 + Occ. 27 b2u --- Virt. 37 ag 0.05985 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.009951130725 + Excitation energy = 0.482690464784 + Excited state energy = -7233.527260665941 + + + Task times cpu: 77.7s wall: 77.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1314.2 + Time prior to 1st pass: 1314.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7236.4414779391 -7.24D+03 5.68D-03 1.00D-02 1316.2 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7236.4425687795 -1.09D-03 8.55D-04 5.04D-04 1318.1 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7236.4426035339 -3.48D-05 1.45D-04 2.61D-06 1320.0 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7236.4426038852 -3.51D-07 1.06D-05 1.63D-08 1321.9 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7236.4426038876 -2.36D-09 6.55D-07 1.11D-10 1323.8 + + + Total DFT energy = -7236.442603887584 + One electron energy = -9932.457406243835 + Coulomb energy = 2880.120598086677 + Exchange-Corr. energy = -184.105795730425 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159661 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.079084D+00 Symmetry=b3u + MO Center= -3.7D-12, 8.0D-23, -9.4D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191073 5 Xe px 10 0.729275 5 Xe px + 7 -0.213479 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.079083D+00 Symmetry=b2u + MO Center= -8.1D-23, 3.7D-12, -8.1D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191073 5 Xe py 11 0.729275 5 Xe py + 8 -0.213479 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.843462D+00 Symmetry=ag + MO Center= 1.8D-19, 5.3D-29, 3.2D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041918 5 Xe dzz 28 -0.762733 5 Xe dxx + 27 -0.414305 5 Xe dzz 22 0.303291 5 Xe dxx + 31 -0.279185 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.843462D+00 Symmetry=b2g + MO Center= 1.5D-23, 4.6D-34, -9.7D-19, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868314 5 Xe dxz 24 -0.742911 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.843460D+00 Symmetry=b3g + MO Center= 1.1D-29, -1.3D-23, 1.3D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868314 5 Xe dyz 26 -0.742911 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.843459D+00 Symmetry=b1g + MO Center= 1.3D-23, 5.1D-19, -3.2D-34, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868314 5 Xe dxy 23 -0.742911 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.843459D+00 Symmetry=ag + MO Center= -1.0D-20, 4.1D-29, -8.1D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041916 5 Xe dyy 28 -0.762739 5 Xe dxx + 25 -0.414304 5 Xe dyy 22 0.303293 5 Xe dxx + 33 -0.279177 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.963125D-01 Symmetry=ag + MO Center= -1.5D-10, 1.8D-10, -1.0D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696181 5 Xe s 4 0.522499 5 Xe s + 6 -0.474064 5 Xe s 3 -0.274962 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-5.049757D-01 Symmetry=b1u + MO Center= -6.0D-21, 4.3D-21, 9.6D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949706 5 Xe pz 15 0.561329 5 Xe pz + 12 0.251801 5 Xe pz 21 0.228707 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-5.049661D-01 Symmetry=b3u + MO Center= 1.4D-10, 6.2D-21, -8.7D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.949726 5 Xe px 13 0.561336 5 Xe px + 10 0.251804 5 Xe px 19 0.228685 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-5.049565D-01 Symmetry=b2u + MO Center= -7.4D-21, -1.7D-10, -7.6D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949746 5 Xe py 14 0.561344 5 Xe py + 11 0.251807 5 Xe py 20 0.228663 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.622758D-01 Symmetry=ag + MO Center= -3.8D-10, -3.4D-12, 7.9D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.155158 5 Xe s 5 1.709747 5 Xe s + 34 -1.329391 5 Xe dxx 37 -1.329452 5 Xe dyy + 39 -1.329330 5 Xe dzz 4 0.762094 5 Xe s + 28 0.704056 5 Xe dxx 31 0.704036 5 Xe dyy + 33 0.704077 5 Xe dzz 3 -0.386514 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.038947D-01 Symmetry=b1u + MO Center= 6.4D-13, -1.4D-12, -6.5D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340652 5 Xe pz 18 -1.210716 5 Xe pz + 15 -0.485252 5 Xe pz 12 -0.206283 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.039254D-01 Symmetry=b3u + MO Center= 3.7D-10, -1.4D-12, 2.1D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340655 5 Xe px 16 -1.210700 5 Xe px + 13 -0.485243 5 Xe px 10 -0.206278 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.039560D-01 Symmetry=b2u + MO Center= 2.7D-13, -7.8D-12, 1.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340659 5 Xe py 17 -1.210684 5 Xe py + 14 -0.485234 5 Xe py 11 -0.206274 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.329574D-01 Symmetry=ag + MO Center= 3.7D-12, -9.2D-15, -1.2D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013827 5 Xe dzz 34 -0.742067 5 Xe dxx + 33 0.343162 5 Xe dzz 37 -0.271534 5 Xe dyy + 28 -0.251294 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.329589D-01 Symmetry=b2g + MO Center= -6.4D-13, 2.2D-23, -2.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817823 5 Xe dxz 30 0.615421 5 Xe dxz + 24 -0.217650 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.329669D-01 Symmetry=b3g + MO Center= -2.3D-23, 1.4D-12, -1.7D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817823 5 Xe dyz 32 0.615421 5 Xe dyz + 26 -0.217650 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.329750D-01 Symmetry=b1g + MO Center= -2.7D-13, 1.4D-12, -2.4D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817823 5 Xe dxy 29 0.615420 5 Xe dxy + 23 -0.217650 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.329764D-01 Symmetry=ag + MO Center= 3.5D-12, -1.3D-13, -1.4D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013690 5 Xe dyy 34 -0.742180 5 Xe dxx + 31 0.343251 5 Xe dyy 39 -0.271737 5 Xe dzz + 28 -0.251195 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.353667D+00 Symmetry=ag + MO Center= 1.4D-11, 2.6D-13, -2.3D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.715053 5 Xe s 34 -2.750434 5 Xe dxx + 37 -2.750439 5 Xe dyy 39 -2.750428 5 Xe dzz + 28 1.664635 5 Xe dxx 31 1.664633 5 Xe dyy + 33 1.664637 5 Xe dzz 4 1.560654 5 Xe s + 5 -1.560064 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.652033 -10.326016 -10.326016 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.651850 -10.325925 -10.325925 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.652215 -10.326108 -10.326108 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.262 20.877 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 6.1 + 2 2 0 0.52E-02 0.36E-02 6.1 + 3 3 0 0.12E-02 0.31E-04 6.1 + 4 4 1 0.90E-04 0.81E-06 6.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.442603887584 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.511395583 a.u. 13.9158 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04364 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37134 + + Occ. 24 ag --- Virt. 31 b2u -0.05478 + Occ. 27 b2u --- Virt. 28 ag 0.99753 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.442603887584 + Excitation energy = 0.511395583429 + Excited state energy = -7235.931208304155 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.505 0.262 20.877 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.77E-01 0.10+100 6.1 + 2 2 0 0.73E-02 0.75E-02 6.1 + 3 3 0 0.19E-02 0.45E-04 6.1 + 4 4 0 0.35E-02 0.85E-05 6.1 + 5 5 0 0.36E-03 0.72E-05 6.1 + 6 6 1 0.23E-04 0.24E-07 6.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.442603887584 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.490705984 a.u. 13.3528 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08468 + Occ. 27 b2u --- Virt. 28 ag -0.99420 + Occ. 27 b2u --- Virt. 37 ag 0.06013 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.442603887584 + Excitation energy = 0.490705983644 + Excited state energy = -7235.951897903939 + + + Task times cpu: 72.8s wall: 72.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1387.2 + Time prior to 1st pass: 1387.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.5709002666 -7.23D+03 4.86D-03 1.60D-02 1389.5 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.5717700003 -8.70D-04 7.72D-04 3.64D-04 1391.7 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.5717947928 -2.48D-05 1.56D-04 3.67D-06 1394.0 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.5717953368 -5.44D-07 1.89D-05 9.36D-08 1396.3 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.5717953487 -1.19D-08 1.28D-06 2.51D-10 1398.6 + + + Total DFT energy = -7234.571795348714 + One electron energy = -9932.195325117818 + Coulomb energy = 2879.850714592581 + Exchange-Corr. energy = -182.227184823477 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159971 + + Total iterative time = 11.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.066688D+00 Symmetry=b3u + MO Center= -6.9D-14, 7.7D-25, -9.0D-25, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190829 5 Xe px 10 0.729209 5 Xe px + 7 -0.213482 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.066686D+00 Symmetry=b2u + MO Center= -7.6D-25, 6.8D-14, -8.1D-25, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190829 5 Xe py 11 0.729209 5 Xe py + 8 -0.213482 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.830970D+00 Symmetry=ag + MO Center= -4.0D-30, -9.4D-30, -3.0D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041725 5 Xe dzz 28 -0.762585 5 Xe dxx + 27 -0.414375 5 Xe dzz 22 0.303339 5 Xe dxx + 31 -0.279139 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.830970D+00 Symmetry=b2g + MO Center= -1.2D-24, 1.5D-37, -1.1D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.867964 5 Xe dxz 24 -0.743034 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.830968D+00 Symmetry=b3g + MO Center= -1.4D-37, 1.1D-24, -9.7D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867964 5 Xe dyz 26 -0.743034 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.830967D+00 Symmetry=b1g + MO Center= -9.2D-25, 9.7D-25, -1.3D-37, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.867965 5 Xe dxy 23 -0.743034 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.830967D+00 Symmetry=ag + MO Center= -6.2D-29, -4.2D-30, -5.0D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041719 5 Xe dyy 28 -0.762601 5 Xe dxx + 25 -0.414372 5 Xe dyy 22 0.303346 5 Xe dxx + 33 -0.279118 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.900167D-01 Symmetry=ag + MO Center= 2.5D-09, -2.3D-09, 2.4D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.693333 5 Xe s 4 0.519422 5 Xe s + 6 -0.474090 5 Xe s 3 -0.274500 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.996079D-01 Symmetry=b1u + MO Center= -1.8D-18, 1.5D-18, -2.5D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.948871 5 Xe pz 15 0.561315 5 Xe pz + 12 0.251860 5 Xe pz 21 0.229633 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.995983D-01 Symmetry=b3u + MO Center= -2.5D-09, 1.5D-18, -1.8D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.948891 5 Xe px 13 0.561322 5 Xe px + 10 0.251864 5 Xe px 19 0.229611 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-4.995888D-01 Symmetry=b2u + MO Center= -1.4D-18, 2.3D-09, -1.4D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.948911 5 Xe py 14 0.561330 5 Xe py + 11 0.251867 5 Xe py 20 0.229589 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.694704D-01 Symmetry=ag + MO Center= 7.3D-10, -1.2D-09, 1.5D-10, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.139186 5 Xe s 5 1.718522 5 Xe s + 34 -1.321576 5 Xe dxx 37 -1.321639 5 Xe dyy + 39 -1.321514 5 Xe dzz 4 0.748579 5 Xe s + 28 0.694345 5 Xe dxx 31 0.694324 5 Xe dyy + 33 0.694366 5 Xe dzz 3 -0.386885 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.144337D-01 Symmetry=b1u + MO Center= 7.8D-20, -6.5D-20, -1.2D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340494 5 Xe pz 18 -1.211373 5 Xe pz + 15 -0.485863 5 Xe pz 12 -0.206596 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.144646D-01 Symmetry=b3u + MO Center= -7.1D-10, -5.2D-20, 6.3D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340498 5 Xe px 16 -1.211358 5 Xe px + 13 -0.485854 5 Xe px 10 -0.206592 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.144956D-01 Symmetry=b2u + MO Center= 1.5D-20, 1.2D-09, 1.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340501 5 Xe py 17 -1.211342 5 Xe py + 14 -0.485844 5 Xe py 11 -0.206588 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.369184D-01 Symmetry=ag + MO Center= 6.1D-25, -5.4D-26, -1.4D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013825 5 Xe dzz 34 -0.742055 5 Xe dxx + 33 0.343746 5 Xe dzz 37 -0.271541 5 Xe dyy + 28 -0.251719 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.369199D-01 Symmetry=b2g + MO Center= 1.9D-34, 2.2D-37, 3.9D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817812 5 Xe dxz 30 0.616467 5 Xe dxz + 24 -0.218126 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.369279D-01 Symmetry=b3g + MO Center= -1.9D-37, 5.5D-34, 1.3D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817812 5 Xe dyz 32 0.616467 5 Xe dyz + 26 -0.218126 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.369359D-01 Symmetry=b1g + MO Center= -7.5D-35, 1.4D-34, -1.9D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817812 5 Xe dxy 29 0.616467 5 Xe dxy + 23 -0.218126 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.369374D-01 Symmetry=ag + MO Center= -5.3D-25, -2.1D-25, -1.2D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013682 5 Xe dyy 34 -0.742182 5 Xe dxx + 31 0.343834 5 Xe dyy 39 -0.271728 5 Xe dzz + 28 -0.251625 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.361491D+00 Symmetry=ag + MO Center= -8.7D-25, 1.3D-24, 1.3D-24, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.728479 5 Xe s 34 -2.754230 5 Xe dxx + 37 -2.754235 5 Xe dyy 39 -2.754224 5 Xe dzz + 28 1.669241 5 Xe dxx 31 1.669239 5 Xe dyy + 33 1.669243 5 Xe dzz 4 1.566897 5 Xe s + 5 -1.559440 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.675646 -10.337823 -10.337823 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.675463 -10.337731 -10.337731 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.675829 -10.337915 -10.337915 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.500 0.269 20.927 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.57E-01 0.10+100 6.9 + 2 2 0 0.52E-02 0.35E-02 6.9 + 3 3 0 0.12E-02 0.33E-04 6.9 + 4 4 1 0.93E-04 0.80E-06 6.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.571795348714 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.510524932 a.u. 13.8921 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04417 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37108 + + Occ. 24 ag --- Virt. 31 b2u -0.05643 + Occ. 27 b2u --- Virt. 28 ag 0.99753 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.571795348714 + Excitation energy = 0.510524932043 + Excited state energy = -7234.061270416671 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.500 0.269 20.927 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.77E-01 0.10+100 6.9 + 2 2 0 0.73E-02 0.75E-02 6.9 + 3 3 0 0.19E-02 0.44E-04 6.9 + 4 4 0 0.36E-02 0.91E-05 6.9 + 5 5 0 0.37E-03 0.79E-05 6.9 + 6 6 1 0.24E-04 0.27E-07 6.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.571795348714 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.492133532 a.u. 13.3916 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08436 + Occ. 27 b2u --- Virt. 28 ag -0.99418 + Occ. 27 b2u --- Virt. 37 ag 0.06029 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.571795348714 + Excitation energy = 0.492133532081 + Excited state energy = -7234.079661816633 + + + Task times cpu: 82.3s wall: 82.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1469.5 + Time prior to 1st pass: 1469.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.4101608562 -7.23D+03 5.74D-03 8.29D-03 1471.9 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.4113304222 -1.17D-03 8.77D-04 4.88D-04 1474.2 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.4113633924 -3.30D-05 2.05D-04 5.47D-06 1476.6 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.4113643363 -9.44D-07 1.53D-05 5.63D-08 1478.9 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.4113643454 -9.13D-09 1.68D-06 3.62D-10 1481.3 + + + Total DFT energy = -7234.411364345448 + One electron energy = -9932.371242886784 + Coulomb energy = 2880.030922059481 + Exchange-Corr. energy = -182.071043518145 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000158975 + + Total iterative time = 11.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.063369D+00 Symmetry=b3u + MO Center= -1.1D-11, -5.0D-22, 5.9D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190936 5 Xe px 10 0.729269 5 Xe px + 7 -0.213503 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.063368D+00 Symmetry=b2u + MO Center= 4.7D-22, 1.0D-11, 4.8D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190936 5 Xe py 11 0.729269 5 Xe py + 8 -0.213503 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.827442D+00 Symmetry=ag + MO Center= -5.8D-27, 1.8D-27, 8.4D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041772 5 Xe dzz 28 -0.762619 5 Xe dxx + 27 -0.414368 5 Xe dzz 22 0.303334 5 Xe dxx + 31 -0.279152 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.827442D+00 Symmetry=b2g + MO Center= 5.5D-22, -1.2D-32, 5.7D-22, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868048 5 Xe dxz 24 -0.743023 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.827441D+00 Symmetry=b3g + MO Center= 1.0D-32, -4.7D-22, 4.2D-22, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868048 5 Xe dyz 26 -0.743023 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.827440D+00 Symmetry=b1g + MO Center= 4.1D-22, -4.9D-22, 9.5D-33, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868048 5 Xe dxy 23 -0.743023 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.827439D+00 Symmetry=ag + MO Center= -1.2D-27, 7.0D-28, -3.2D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041765 5 Xe dyy 28 -0.762636 5 Xe dxx + 25 -0.414366 5 Xe dyy 22 0.303341 5 Xe dxx + 33 -0.279130 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.862384D-01 Symmetry=ag + MO Center= 1.6D-12, -1.7D-12, 1.6D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.693342 5 Xe s 4 0.518889 5 Xe s + 6 -0.463639 5 Xe s 3 -0.274505 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.962492D-01 Symmetry=b1u + MO Center= -1.0D-21, 9.1D-22, -2.9D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951422 5 Xe pz 15 0.562197 5 Xe pz + 12 0.252213 5 Xe pz 21 0.226806 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.962396D-01 Symmetry=b3u + MO Center= -3.0D-12, 1.0D-21, -1.1D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951441 5 Xe px 13 0.562205 5 Xe px + 10 0.252216 5 Xe px 19 0.226785 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-4.962301D-01 Symmetry=b2u + MO Center= -7.7D-22, 2.7D-12, -7.4D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.951461 5 Xe py 14 0.562212 5 Xe py + 11 0.252219 5 Xe py 20 0.226763 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.785620D-01 Symmetry=ag + MO Center= 2.0D-10, -2.5D-10, 9.9D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.133019 5 Xe s 5 1.720267 5 Xe s + 34 -1.318427 5 Xe dxx 37 -1.318493 5 Xe dyy + 39 -1.318362 5 Xe dzz 4 0.745386 5 Xe s + 28 0.691929 5 Xe dxx 31 0.691907 5 Xe dyy + 33 0.691951 5 Xe dzz 3 -0.386811 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.208709D-01 Symmetry=b1u + MO Center= 5.5D-22, -4.9D-22, -1.0D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340975 5 Xe pz 18 -1.209370 5 Xe pz + 15 -0.484578 5 Xe pz 12 -0.206006 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.209017D-01 Symmetry=b3u + MO Center= -2.0D-10, -5.7D-22, 6.5D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340978 5 Xe px 16 -1.209354 5 Xe px + 13 -0.484569 5 Xe px 10 -0.206002 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.209325D-01 Symmetry=b2u + MO Center= 5.8D-22, 2.5D-10, 5.8D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340982 5 Xe py 17 -1.209339 5 Xe py + 14 -0.484559 5 Xe py 11 -0.205997 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.392613D-01 Symmetry=ag + MO Center= -2.3D-26, 2.9D-27, 1.7D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013828 5 Xe dzz 34 -0.742058 5 Xe dxx + 33 0.343604 5 Xe dzz 37 -0.271532 5 Xe dyy + 28 -0.251619 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.392628D-01 Symmetry=b2g + MO Center= 4.4D-37, 4.7D-41, -9.8D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817815 5 Xe dxz 30 0.616216 5 Xe dxz + 24 -0.218015 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.392708D-01 Symmetry=b3g + MO Center= 7.9D-41, -7.7D-37, 3.9D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817815 5 Xe dyz 32 0.616216 5 Xe dyz + 26 -0.218015 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.392789D-01 Symmetry=b1g + MO Center= 6.8D-37, 2.2D-38, -7.2D-41, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817815 5 Xe dxy 29 0.616215 5 Xe dxy + 23 -0.218015 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.392803D-01 Symmetry=ag + MO Center= -4.4D-27, -5.3D-28, -7.5D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013682 5 Xe dyy 34 -0.742182 5 Xe dxx + 31 0.343696 5 Xe dyy 39 -0.271738 5 Xe dzz + 28 -0.251519 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.366148D+00 Symmetry=ag + MO Center= -9.6D-26, -3.4D-25, 2.3D-27, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.734945 5 Xe s 34 -2.755817 5 Xe dxx + 37 -2.755822 5 Xe dyy 39 -2.755812 5 Xe dzz + 28 1.670678 5 Xe dxx 31 1.670676 5 Xe dyy + 33 1.670680 5 Xe dzz 4 1.568163 5 Xe s + 5 -1.559051 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.633152 -10.316576 -10.316576 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.632971 -10.316485 -10.316485 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.633334 -10.316667 -10.316667 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.496 0.279 21.083 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.58E-01 0.10+100 7.1 + 2 2 0 0.55E-02 0.38E-02 7.1 + 3 3 0 0.14E-02 0.37E-04 7.1 + 4 4 1 0.93E-04 0.89E-06 7.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.411364345448 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.514519517 a.u. 14.0008 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04977 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37801 + + Occ. 24 ag --- Virt. 31 b2u -0.05872 + Occ. 27 b2u --- Virt. 28 ag 0.99736 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.411364345448 + Excitation energy = 0.514519516921 + Excited state energy = -7233.896844828527 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.496 0.279 21.083 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.79E-01 0.10+100 7.0 + 2 2 0 0.83E-02 0.80E-02 7.0 + 3 3 0 0.79E-02 0.14E-03 7.0 + 4 4 0 0.99E-02 0.21E-03 7.0 + 5 5 0 0.48E-03 0.28E-04 7.0 + 6 6 1 0.31E-04 0.42E-07 7.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.411364345448 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.491981576 a.u. 13.3875 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08591 + Occ. 25 b1u --- Virt. 34 b3g -0.06020 + Occ. 26 b3u --- Virt. 35 b1g -0.06017 + Occ. 27 b2u --- Virt. 28 ag -0.98832 + Occ. 27 b2u --- Virt. 36 ag -0.06702 + Occ. 27 b2u --- Virt. 37 ag 0.06121 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.411364345448 + Excitation energy = 0.491981575925 + Excited state energy = -7233.919382769523 + + + Task times cpu: 84.2s wall: 84.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1553.7 + Time prior to 1st pass: 1553.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.1796158665 -7.23D+03 5.79D-03 8.27D-03 1556.1 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.1808056457 -1.19D-03 8.92D-04 4.89D-04 1558.4 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.1808389170 -3.33D-05 2.09D-04 5.65D-06 1560.8 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.1808399129 -9.96D-07 1.61D-05 6.37D-08 1563.1 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.1808399231 -1.02D-08 1.76D-06 3.87D-10 1565.5 + + + Total DFT energy = -7234.180839923082 + One electron energy = -9932.361438732383 + Coulomb energy = 2880.020638256288 + Exchange-Corr. energy = -181.840039446987 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000158880 + + Total iterative time = 11.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-6.062266D+00 Symmetry=b3u + MO Center= -6.7D-12, -3.6D-22, 4.2D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190914 5 Xe px 10 0.729273 5 Xe px + 7 -0.213510 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-6.062264D+00 Symmetry=b2u + MO Center= 3.0D-22, 5.6D-12, 3.0D-22, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190914 5 Xe py 11 0.729273 5 Xe py + 8 -0.213510 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.826376D+00 Symmetry=ag + MO Center= -6.7D-27, 2.3D-27, 7.8D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041752 5 Xe dzz 28 -0.762603 5 Xe dxx + 27 -0.414381 5 Xe dzz 22 0.303343 5 Xe dxx + 31 -0.279148 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.826376D+00 Symmetry=b2g + MO Center= 6.6D-22, -1.6D-32, 6.9D-22, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868012 5 Xe dxz 24 -0.743046 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.826375D+00 Symmetry=b3g + MO Center= 1.4D-32, -5.7D-22, 5.0D-22, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868012 5 Xe dyz 26 -0.743046 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.826374D+00 Symmetry=b1g + MO Center= 5.0D-22, -5.9D-22, 1.3D-32, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868012 5 Xe dxy 23 -0.743046 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.826374D+00 Symmetry=ag + MO Center= 5.2D-27, 5.9D-27, 1.8D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041745 5 Xe dyy 28 -0.762622 5 Xe dxx + 25 -0.414379 5 Xe dyy 22 0.303351 5 Xe dxx + 33 -0.279123 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-9.859572D-01 Symmetry=ag + MO Center= 3.1D-10, -3.0D-10, 3.1D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.693270 5 Xe s 4 0.518237 5 Xe s + 6 -0.462065 5 Xe s 3 -0.274486 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-4.960866D-01 Symmetry=b1u + MO Center= -6.9D-20, 5.9D-20, -3.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951639 5 Xe pz 15 0.562313 5 Xe pz + 12 0.252271 5 Xe pz 21 0.226565 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-4.960770D-01 Symmetry=b3u + MO Center= -3.2D-10, 5.7D-20, -6.8D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951659 5 Xe px 13 0.562321 5 Xe px + 10 0.252274 5 Xe px 19 0.226544 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-4.960674D-01 Symmetry=b2u + MO Center= -5.5D-20, 3.1D-10, -5.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.951679 5 Xe py 14 0.562328 5 Xe py + 11 0.252277 5 Xe py 20 0.226522 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.795489D-01 Symmetry=ag + MO Center= 1.9D-10, -2.3D-10, 1.0D-10, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.132992 5 Xe s 5 1.720356 5 Xe s + 34 -1.318408 5 Xe dxx 37 -1.318474 5 Xe dyy + 39 -1.318342 5 Xe dzz 4 0.745194 5 Xe s + 28 0.691817 5 Xe dxx 31 0.691795 5 Xe dyy + 33 0.691840 5 Xe dzz 3 -0.386840 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 3.215912D-01 Symmetry=b1u + MO Center= -6.8D-12, 5.8D-12, -1.1D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341015 5 Xe pz 18 -1.209199 5 Xe pz + 15 -0.484496 5 Xe pz 12 -0.205975 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 3.216220D-01 Symmetry=b3u + MO Center= -1.9D-10, -1.2D-20, 3.9D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341019 5 Xe px 16 -1.209183 5 Xe px + 13 -0.484487 5 Xe px 10 -0.205971 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 3.216528D-01 Symmetry=b2u + MO Center= -2.1D-20, 2.3D-10, -1.4D-18, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341023 5 Xe py 17 -1.209168 5 Xe py + 14 -0.484477 5 Xe py 11 -0.205966 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 4.391763D-01 Symmetry=ag + MO Center= 2.8D-26, -6.9D-28, 3.9D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013827 5 Xe dzz 34 -0.742057 5 Xe dxx + 33 0.343663 5 Xe dzz 37 -0.271531 5 Xe dyy + 28 -0.251663 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 4.391778D-01 Symmetry=b2g + MO Center= 6.8D-12, 3.7D-31, 7.0D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817814 5 Xe dxz 30 0.616323 5 Xe dxz + 24 -0.218067 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 4.391858D-01 Symmetry=b3g + MO Center= 1.3D-39, -5.8D-12, 5.8D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817814 5 Xe dyz 32 0.616323 5 Xe dyz + 26 -0.218067 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 4.391939D-01 Symmetry=b1g + MO Center= -1.1D-35, 1.3D-35, 3.3D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817814 5 Xe dxy 29 0.616323 5 Xe dxy + 23 -0.218067 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 4.391954D-01 Symmetry=ag + MO Center= -6.9D-26, -1.1D-25, 4.9D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013680 5 Xe dyy 34 -0.742182 5 Xe dxx + 31 0.343756 5 Xe dyy 39 -0.271738 5 Xe dzz + 28 -0.251562 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.366454D+00 Symmetry=ag + MO Center= -7.4D-25, -1.6D-25, 2.5D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.735317 5 Xe s 34 -2.755967 5 Xe dxx + 37 -2.755972 5 Xe dyy 39 -2.755962 5 Xe dzz + 28 1.671249 5 Xe dxx 31 1.671247 5 Xe dyy + 33 1.671251 5 Xe dzz 4 1.568998 5 Xe s + 5 -1.559702 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.630387 -10.315193 -10.315193 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.630206 -10.315103 -10.315103 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.630568 -10.315284 -10.315284 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.496 0.280 21.106 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.59E-01 0.10+100 7.0 + 2 2 0 0.56E-02 0.38E-02 7.0 + 3 3 0 0.14E-02 0.38E-04 7.0 + 4 4 1 0.94E-04 0.91E-06 7.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.180839923082 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.515021041 a.u. 14.0144 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.05096 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.37923 + + Occ. 24 ag --- Virt. 31 b2u -0.05919 + Occ. 27 b2u --- Virt. 28 ag 0.99733 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.180839923082 + Excitation energy = 0.515021040901 + Excited state energy = -7233.665818882181 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.496 0.280 21.106 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.79E-01 0.10+100 7.0 + 2 2 0 0.83E-02 0.80E-02 7.0 + 3 3 0 0.84E-02 0.15E-03 7.0 + 4 4 0 0.10E-01 0.23E-03 6.7 + 5 5 0 0.49E-03 0.30E-04 6.6 + 6 6 1 0.32E-04 0.45E-07 6.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.180839923082 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.492631482 a.u. 13.4052 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.08581 + Occ. 25 b1u --- Virt. 34 b3g -0.06369 + Occ. 26 b3u --- Virt. 35 b1g -0.06365 + Occ. 27 b2u --- Virt. 28 ag -0.98759 + Occ. 27 b2u --- Virt. 36 ag -0.07089 + Occ. 27 b2u --- Virt. 37 ag 0.06138 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.180839923082 + Excitation energy = 0.492631481909 + Excited state energy = -7233.688208441174 + + + Task times cpu: 82.9s wall: 82.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1636.5 + Time prior to 1st pass: 1636.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.1513325683 -7.23D+03 1.33D-02 2.75D+00 1638.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.1559772935 -4.64D-03 3.86D-03 2.23D-03 1641.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.1562164931 -2.39D-04 1.43D-03 8.09D-04 1643.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.1563280497 -1.12D-04 3.23D-05 2.88D-07 1645.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.1563281027 -5.31D-08 2.10D-06 8.33D-10 1647.7 + + + Total DFT energy = -7234.156328102712 + One electron energy = -9931.915861505408 + Coulomb energy = 2879.524886742219 + Exchange-Corr. energy = -181.765353339524 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000162456 + + Total iterative time = 11.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.284810D+00 Symmetry=b3u + MO Center= -3.1D-10, 1.3D-19, -1.5D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189128 5 Xe px 10 0.731591 5 Xe px + 7 -0.214579 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.284808D+00 Symmetry=b2u + MO Center= -1.1D-19, 2.8D-10, -1.2D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189129 5 Xe py 11 0.731591 5 Xe py + 8 -0.214579 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.403934D+00 Symmetry=ag + MO Center= -5.3D-25, 1.9D-25, 7.4D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040977 5 Xe dzz 28 -0.762042 5 Xe dxx + 27 -0.416787 5 Xe dzz 22 0.305107 5 Xe dxx + 31 -0.278934 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.403934D+00 Symmetry=b2g + MO Center= -1.3D-20, -1.2D-30, -1.2D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866626 5 Xe dxz 24 -0.747361 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.403932D+00 Symmetry=b3g + MO Center= 1.2D-30, 1.1D-20, -9.6D-21, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866626 5 Xe dyz 26 -0.747361 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.403931D+00 Symmetry=b1g + MO Center= -9.6D-21, 1.1D-20, 1.2D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866626 5 Xe dxy 23 -0.747361 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.403931D+00 Symmetry=ag + MO Center= 2.9D-25, 3.4D-25, 1.1D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040974 5 Xe dyy 28 -0.762051 5 Xe dxx + 25 -0.416786 5 Xe dyy 22 0.305111 5 Xe dxx + 33 -0.278923 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.315773D-01 Symmetry=ag + MO Center= -7.1D-11, 7.2D-11, -7.2D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696415 5 Xe s 4 0.610899 5 Xe s + 6 -0.438433 5 Xe s 3 -0.285648 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.442112D-01 Symmetry=b1u + MO Center= 4.4D-20, -4.5D-20, 5.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.945785 5 Xe pz 15 0.561940 5 Xe pz + 12 0.253726 5 Xe pz 21 0.233044 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.442006D-01 Symmetry=b3u + MO Center= 5.9D-11, -4.4D-20, 4.2D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.945807 5 Xe px 13 0.561948 5 Xe px + 10 0.253729 5 Xe px 19 0.233020 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.441901D-01 Symmetry=b2u + MO Center= 4.7D-20, -5.9D-11, 4.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.945829 5 Xe py 14 0.561957 5 Xe py + 11 0.253733 5 Xe py 20 0.232996 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.752241D-01 Symmetry=ag + MO Center= -3.2D-09, -2.3D-10, 6.0D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923079 5 Xe s 5 1.753983 5 Xe s + 34 -1.216845 5 Xe dxx 37 -1.216929 5 Xe dyy + 39 -1.216760 5 Xe dzz 4 0.717089 5 Xe s + 28 0.648368 5 Xe dxx 31 0.648339 5 Xe dyy + 33 0.648397 5 Xe dzz 3 -0.388627 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.165072D-01 Symmetry=b1u + MO Center= 5.4D-21, -7.3D-21, -6.0D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339906 5 Xe pz 18 -1.213789 5 Xe pz + 15 -0.488939 5 Xe pz 12 -0.209259 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.165390D-01 Symmetry=b3u + MO Center= 3.2D-09, -2.7D-20, 3.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339911 5 Xe px 16 -1.213772 5 Xe px + 13 -0.488929 5 Xe px 10 -0.209255 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.165709D-01 Symmetry=b2u + MO Center= 1.1D-20, 2.2D-10, 1.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339915 5 Xe py 17 -1.213755 5 Xe py + 14 -0.488919 5 Xe py 11 -0.209250 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.005120D-01 Symmetry=ag + MO Center= 1.4D-25, 4.0D-27, -2.3D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013803 5 Xe dzz 34 -0.742055 5 Xe dxx + 33 0.345809 5 Xe dzz 37 -0.271470 5 Xe dyy + 28 -0.253259 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.005135D-01 Symmetry=b2g + MO Center= -1.9D-35, -6.0D-39, -7.0D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817767 5 Xe dxz 30 0.620190 5 Xe dxz + 24 -0.220883 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.005216D-01 Symmetry=b3g + MO Center= 8.6D-40, -4.4D-36, 9.1D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817767 5 Xe dyz 32 0.620190 5 Xe dyz + 26 -0.220883 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.005296D-01 Symmetry=b1g + MO Center= 2.4D-35, 8.4D-36, 5.8D-39, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817767 5 Xe dxy 29 0.620189 5 Xe dxy + 23 -0.220883 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.005311D-01 Symmetry=ag + MO Center= 8.1D-26, -2.4D-26, -1.3D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013653 5 Xe dyy 34 -0.742145 5 Xe dxx + 31 0.345922 5 Xe dyy 39 -0.271785 5 Xe dzz + 28 -0.253124 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.168420D+00 Symmetry=ag + MO Center= 5.6D-24, -3.1D-25, 1.3D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.852979 5 Xe s 34 -2.758267 5 Xe dxx + 37 -2.758273 5 Xe dyy 39 -2.758261 5 Xe dzz + 28 1.534478 5 Xe dxx 31 1.534476 5 Xe dyy + 33 1.534480 5 Xe dzz 5 -1.365670 5 Xe s + 4 1.304738 5 Xe s 2 -0.152919 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.662773 -10.331386 -10.331386 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.662571 -10.331286 -10.331286 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.662974 -10.331487 -10.331487 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.344 0.175 14.134 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 6.7 + 2 2 0 0.75E-02 0.25E-03 6.7 + 3 3 1 0.86E-04 0.81E-05 6.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.156328102712 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.472760833 a.u. 12.8645 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.03320 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33645 + + Occ. 27 b2u --- Virt. 28 ag -0.99968 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.156328102712 + Excitation energy = 0.472760833389 + Excited state energy = -7233.683567269323 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.344 0.175 14.134 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 6.7 + 2 2 0 0.37E-02 0.12E-02 6.7 + 3 3 0 0.12E-02 0.10E-03 6.7 + 4 4 1 0.58E-04 0.93E-06 6.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.156328102712 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.452376560 a.u. 12.3098 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99676 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.156328102712 + Excitation energy = 0.452376559551 + Excited state energy = -7233.703951543162 + + + Task times cpu: 60.0s wall: 60.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1696.5 + Time prior to 1st pass: 1696.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.2744278545 -7.23D+03 6.40D-03 8.22D-01 1698.7 + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.2760278334 -1.60D-03 1.08D-03 2.58D-04 1700.8 + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.2760642040 -3.64D-05 3.40D-04 4.78D-05 1703.0 + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.2760697276 -5.52D-06 2.28D-05 1.08D-07 1705.1 + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.2760697492 -2.15D-08 2.45D-06 6.67D-10 1707.3 + + + Total DFT energy = -7233.276069749161 + One electron energy = -9931.263516062281 + Coulomb energy = 2878.868286812374 + Exchange-Corr. energy = -180.880840499254 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164947 + + Total iterative time = 10.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.585271D+00 Symmetry=b3u + MO Center= -1.4D-12, 7.3D-24, -8.5D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189583 5 Xe px 10 0.730581 5 Xe px + 7 -0.214125 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.585269D+00 Symmetry=b2u + MO Center= -6.5D-24, 1.2D-12, -6.7D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189583 5 Xe py 11 0.730581 5 Xe py + 8 -0.214125 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.559882D+00 Symmetry=ag + MO Center= -9.7D-30, 9.5D-29, 4.3D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041173 5 Xe dzz 28 -0.762194 5 Xe dxx + 27 -0.415780 5 Xe dzz 22 0.304373 5 Xe dxx + 31 -0.278979 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.559882D+00 Symmetry=b2g + MO Center= -5.8D-24, -7.6D-36, -5.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866981 5 Xe dxz 24 -0.745558 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.559880D+00 Symmetry=b3g + MO Center= 6.7D-36, 5.2D-24, -4.6D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866982 5 Xe dyz 26 -0.745558 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.559879D+00 Symmetry=b1g + MO Center= -4.4D-24, 4.7D-24, 6.2D-36, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866982 5 Xe dxy 23 -0.745558 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.559879D+00 Symmetry=ag + MO Center= -1.2D-28, -3.7D-29, 5.5D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041174 5 Xe dyy 28 -0.762190 5 Xe dxx + 25 -0.415781 5 Xe dyy 22 0.304372 5 Xe dxx + 33 -0.278985 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-8.202338D-01 Symmetry=ag + MO Center= -1.9D-11, 1.8D-11, -1.8D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695235 5 Xe s 4 0.568419 5 Xe s + 6 -0.475758 5 Xe s 3 -0.280513 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.899793D-01 Symmetry=b1u + MO Center= -2.0D-22, 1.7D-22, 1.8D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.937583 5 Xe pz 15 0.558201 5 Xe pz + 12 0.251548 5 Xe pz 21 0.242071 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.899691D-01 Symmetry=b3u + MO Center= 1.9D-11, 1.7D-22, -2.1D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.937605 5 Xe px 13 0.558209 5 Xe px + 10 0.251552 5 Xe px 19 0.242047 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.899589D-01 Symmetry=b2u + MO Center= -1.7D-22, -1.8D-11, -1.7D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.937626 5 Xe py 14 0.558218 5 Xe py + 11 0.251556 5 Xe py 20 0.242024 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.195071D-01 Symmetry=ag + MO Center= -2.1D-27, -1.1D-26, 2.3D-27, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.063928 5 Xe s 5 1.724184 5 Xe s + 34 -1.285382 5 Xe dxx 37 -1.285448 5 Xe dyy + 39 -1.285317 5 Xe dzz 4 0.755168 5 Xe s + 28 0.687284 5 Xe dxx 31 0.687261 5 Xe dyy + 33 0.687306 5 Xe dzz 3 -0.388207 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.592832D-01 Symmetry=b1u + MO Center= 2.0D-11, -2.2D-11, 2.4D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338305 5 Xe pz 18 1.220138 5 Xe pz + 15 0.492249 5 Xe pz 12 0.210271 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.593141D-01 Symmetry=b3u + MO Center= 9.3D-14, -1.1D-19, 1.6D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338309 5 Xe px 16 1.220121 5 Xe px + 13 0.492239 5 Xe px 10 0.210266 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.593450D-01 Symmetry=b2u + MO Center= -8.4D-20, -1.0D-13, -1.3D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338314 5 Xe py 17 1.220104 5 Xe py + 14 0.492229 5 Xe py 11 0.210262 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.771486D-01 Symmetry=ag + MO Center= 1.4D-27, 1.0D-27, -1.4D-11, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013803 5 Xe dzz 34 -0.742054 5 Xe dxx + 33 0.345296 5 Xe dzz 37 -0.271516 5 Xe dyy + 28 -0.252862 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.771501D-01 Symmetry=b2g + MO Center= -2.0D-11, -1.2D-31, -4.6D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817780 5 Xe dxz 30 0.619253 5 Xe dxz + 24 -0.219993 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.771581D-01 Symmetry=b3g + MO Center= 5.6D-39, 2.2D-11, -4.1D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817780 5 Xe dyz 32 0.619252 5 Xe dyz + 26 -0.219993 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.771661D-01 Symmetry=b1g + MO Center= 3.6D-35, 1.3D-34, -2.7D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817780 5 Xe dxy 29 0.619252 5 Xe dxy + 23 -0.219993 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.771676D-01 Symmetry=ag + MO Center= -5.4D-27, -3.2D-27, -1.7D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013666 5 Xe dyy 34 -0.742157 5 Xe dxx + 31 0.345390 5 Xe dyy 39 -0.271743 5 Xe dzz + 28 -0.252756 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.259546D+00 Symmetry=ag + MO Center= -3.4D-26, 1.1D-26, -3.8D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.762841 5 Xe s 34 -2.748842 5 Xe dxx + 37 -2.748848 5 Xe dyy 39 -2.748837 5 Xe dzz + 28 1.592814 5 Xe dxx 31 1.592811 5 Xe dyy + 33 1.592816 5 Xe dzz 5 -1.464938 5 Xe s + 4 1.422945 5 Xe s 2 -0.150223 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.830595 -10.415298 -10.415298 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.830395 -10.415198 -10.415198 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.830795 -10.415398 -10.415398 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.390 0.220 16.584 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.28E-01 0.10+100 6.5 + 2 2 0 0.64E-02 0.77E-03 6.5 + 3 3 0 0.64E-03 0.41E-04 6.5 + 4 4 1 0.10E-03 0.18E-06 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.276069749161 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.481927765 a.u. 13.1139 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04304 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.34953 + + Occ. 27 b2u --- Virt. 28 ag 0.99935 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.276069749161 + Excitation energy = 0.481927765021 + Excited state energy = -7232.794141984141 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.390 0.220 16.584 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.46E-01 0.10+100 6.5 + 2 2 0 0.41E-02 0.30E-02 6.5 + 3 3 0 0.36E-02 0.57E-04 6.5 + 4 4 0 0.10E-02 0.22E-04 6.5 + 5 5 1 0.19E-04 0.23E-06 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.276069749161 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.457168966 a.u. 12.4402 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u -0.05881 + Occ. 27 b2u --- Virt. 28 ag -0.99655 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.276069749161 + Excitation energy = 0.457168965509 + Excited state energy = -7232.818900783652 + + + Task times cpu: 71.3s wall: 72.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1767.8 + Time prior to 1st pass: 1767.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.0271246288 -7.23D+03 1.20D-02 2.80D+00 1770.0 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.0318845751 -4.76D-03 3.13D-03 1.44D-03 1772.2 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.0320237055 -1.39D-04 1.24D-03 5.52D-04 1774.3 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.0321059825 -8.23D-05 2.00D-05 9.96D-08 1776.5 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.0321059951 -1.26D-08 2.82D-06 1.49D-09 1778.7 + + + Total DFT energy = -7234.032105995062 + One electron energy = -9931.442824097658 + Coulomb energy = 2879.037340424258 + Exchange-Corr. energy = -181.626622321663 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164962 + + Total iterative time = 10.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.280385D+00 Symmetry=b3u + MO Center= 5.1D-15, 5.6D-26, -6.6D-26, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188852 5 Xe px 10 0.731593 5 Xe px + 7 -0.214595 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.280383D+00 Symmetry=b2u + MO Center= -5.0D-26, -4.6D-15, -5.0D-26, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188852 5 Xe py 11 0.731593 5 Xe py + 8 -0.214595 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.401444D+00 Symmetry=ag + MO Center= -6.9D-30, 1.0D-30, 1.4D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040880 5 Xe dzz 28 -0.761977 5 Xe dxx + 27 -0.416818 5 Xe dzz 22 0.305132 5 Xe dxx + 31 -0.278903 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.401443D+00 Symmetry=b2g + MO Center= -8.4D-26, -1.1D-39, -8.2D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866455 5 Xe dxz 24 -0.747417 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.401442D+00 Symmetry=b3g + MO Center= 8.8D-40, 7.2D-26, -6.3D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866455 5 Xe dyz 26 -0.747417 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.401440D+00 Symmetry=b1g + MO Center= -6.3D-26, 7.0D-26, 9.0D-40, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866455 5 Xe dxy 23 -0.747417 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.401440D+00 Symmetry=ag + MO Center= 3.9D-30, 1.3D-31, -5.8D-31, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040880 5 Xe dyy 28 -0.761977 5 Xe dxx + 25 -0.416818 5 Xe dyy 22 0.305132 5 Xe dxx + 33 -0.278903 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.295370D-01 Symmetry=ag + MO Center= -4.2D-09, 4.3D-09, -4.2D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699800 5 Xe s 4 0.609975 5 Xe s + 6 -0.457349 5 Xe s 3 -0.286194 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.413256D-01 Symmetry=b1u + MO Center= -9.0D-18, 7.4D-18, 4.2D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.939054 5 Xe pz 15 0.559577 5 Xe pz + 12 0.252816 5 Xe pz 21 0.240456 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.413150D-01 Symmetry=b3u + MO Center= 4.2D-09, 7.3D-18, -8.9D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.939076 5 Xe px 13 0.559586 5 Xe px + 10 0.252820 5 Xe px 19 0.240432 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.413045D-01 Symmetry=b2u + MO Center= -7.4D-18, -4.3D-09, -7.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.939098 5 Xe py 14 0.559595 5 Xe py + 11 0.252823 5 Xe py 20 0.240408 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.667400D-01 Symmetry=ag + MO Center= 1.6D-25, -9.2D-25, 3.9D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.964945 5 Xe s 5 1.739656 5 Xe s + 34 -1.237182 5 Xe dxx 37 -1.237256 5 Xe dyy + 39 -1.237108 5 Xe dzz 4 0.738964 5 Xe s + 28 0.665699 5 Xe dxx 31 0.665673 5 Xe dyy + 33 0.665724 5 Xe dzz 3 -0.388574 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.064247D-01 Symmetry=b1u + MO Center= -2.3D-19, 1.9D-19, 1.4D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338596 5 Xe pz 18 1.219006 5 Xe pz + 15 0.492296 5 Xe pz 12 0.210847 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.064561D-01 Symmetry=b3u + MO Center= 1.5D-11, 2.0D-19, -2.4D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338601 5 Xe px 16 1.218989 5 Xe px + 13 0.492285 5 Xe px 10 0.210842 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.064876D-01 Symmetry=b2u + MO Center= -2.4D-19, -1.8D-11, -2.5D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338605 5 Xe py 17 1.218972 5 Xe py + 14 0.492275 5 Xe py 11 0.210838 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.064032D-01 Symmetry=ag + MO Center= -7.6D-25, -1.2D-25, -1.3D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013795 5 Xe dzz 34 -0.742051 5 Xe dxx + 33 0.346097 5 Xe dzz 37 -0.271491 5 Xe dyy + 28 -0.253458 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.064047D-01 Symmetry=b2g + MO Center= -2.1D-33, 3.0D-36, 3.3D-33, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817761 5 Xe dxz 30 0.620696 5 Xe dxz + 24 -0.221116 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.064127D-01 Symmetry=b3g + MO Center= -2.9D-37, -2.7D-33, 2.7D-33, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817761 5 Xe dyz 32 0.620696 5 Xe dyz + 26 -0.221116 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.064208D-01 Symmetry=b1g + MO Center= -2.5D-33, -5.3D-34, 1.9D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817761 5 Xe dxy 29 0.620695 5 Xe dxy + 23 -0.221116 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.064223D-01 Symmetry=ag + MO Center= 3.6D-25, -1.0D-25, 7.7D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013654 5 Xe dyy 34 -0.742144 5 Xe dxx + 31 0.346199 5 Xe dyy 39 -0.271762 5 Xe dzz + 28 -0.253338 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.165718D+00 Symmetry=ag + MO Center= -2.0D-24, -6.6D-25, -8.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.820258 5 Xe s 34 -2.751177 5 Xe dxx + 37 -2.751183 5 Xe dyy 39 -2.751171 5 Xe dzz + 28 1.533633 5 Xe dxx 31 1.533631 5 Xe dyy + 33 1.533635 5 Xe dzz 5 -1.377453 5 Xe s + 4 1.308143 5 Xe s 2 -0.152529 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.770770 -10.385385 -10.385385 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.770564 -10.385282 -10.385282 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.770975 -10.385488 -10.385488 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.341 0.167 13.825 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 6.6 + 2 2 0 0.75E-02 0.35E-03 6.6 + 3 3 0 0.51E-03 0.20E-04 6.6 + 4 4 1 0.70E-05 0.48E-07 6.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.032105995062 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.467094541 a.u. 12.7103 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.03241 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33191 + + Occ. 27 b2u --- Virt. 28 ag -0.99950 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.032105995062 + Excitation energy = 0.467094540554 + Excited state energy = -7233.565011454509 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.341 0.167 13.825 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 6.6 + 2 2 0 0.20E-02 0.86E-03 6.6 + 3 3 0 0.93E-03 0.26E-04 6.6 + 4 4 1 0.50E-04 0.67E-06 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.032105995062 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.445544055 a.u. 12.1239 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99869 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.032105995062 + Excitation energy = 0.445544054934 + Excited state energy = -7233.586561940127 + + + Task times cpu: 65.4s wall: 65.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1833.3 + Time prior to 1st pass: 1833.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7235.4279063158 -7.24D+03 1.32D-02 2.51D+00 1835.5 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7235.4325955154 -4.69D-03 3.99D-03 2.34D-03 1837.7 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7235.4328519202 -2.56D-04 1.47D-03 8.63D-04 1839.8 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7235.4329709055 -1.19D-04 3.43D-05 3.46D-07 1842.0 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7235.4329709679 -6.24D-08 2.05D-06 7.08D-10 1844.2 + + + Total DFT energy = -7235.432970967923 + One electron energy = -9931.960491684697 + Coulomb energy = 2879.571479574098 + Exchange-Corr. energy = -183.043958857325 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000162504 + + Total iterative time = 10.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.305819D+00 Symmetry=b3u + MO Center= -2.6D-12, 1.6D-23, -1.9D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189046 5 Xe px 10 0.731544 5 Xe px + 7 -0.214563 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.305817D+00 Symmetry=b2u + MO Center= -1.4D-23, 2.3D-12, -1.5D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189046 5 Xe py 11 0.731544 5 Xe py + 8 -0.214563 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.425042D+00 Symmetry=ag + MO Center= -7.4D-18, 7.8D-19, -1.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040944 5 Xe dzz 28 -0.762020 5 Xe dxx + 27 -0.416795 5 Xe dzz 22 0.305114 5 Xe dxx + 31 -0.278923 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.425042D+00 Symmetry=b2g + MO Center= -2.4D-17, -7.0D-29, -2.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866568 5 Xe dxz 24 -0.747375 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.425040D+00 Symmetry=b3g + MO Center= 6.3D-29, 2.0D-17, -2.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866568 5 Xe dyz 26 -0.747376 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.425039D+00 Symmetry=b1g + MO Center= -2.0D-17, 2.0D-17, 6.0D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866568 5 Xe dxy 23 -0.747376 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.425039D+00 Symmetry=ag + MO Center= -9.6D-18, 1.1D-17, -1.5D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040942 5 Xe dyy 28 -0.762026 5 Xe dxx + 25 -0.416794 5 Xe dyy 22 0.305116 5 Xe dxx + 33 -0.278917 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.525902D-01 Symmetry=ag + MO Center= 5.8D-18, -5.2D-18, 5.8D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697896 5 Xe s 4 0.611963 5 Xe s + 6 -0.443933 5 Xe s 3 -0.285972 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.645573D-01 Symmetry=b1u + MO Center= -1.9D-23, 2.3D-23, -2.3D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.945801 5 Xe pz 15 0.562050 5 Xe pz + 12 0.253790 5 Xe pz 21 0.233028 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.645468D-01 Symmetry=b3u + MO Center= -1.8D-13, 7.8D-24, -1.1D-23, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.945822 5 Xe px 13 0.562059 5 Xe px + 10 0.253793 5 Xe px 19 0.233003 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.645363D-01 Symmetry=b2u + MO Center= -1.2D-23, 2.1D-13, -2.0D-23, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.945844 5 Xe py 14 0.562067 5 Xe py + 11 0.253797 5 Xe py 20 0.232979 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.521840D-01 Symmetry=ag + MO Center= 2.0D-18, -9.8D-19, 1.7D-18, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.924185 5 Xe s 5 1.753483 5 Xe s + 34 -1.217289 5 Xe dxx 37 -1.217371 5 Xe dyy + 39 -1.217208 5 Xe dzz 4 0.717167 5 Xe s + 28 0.648650 5 Xe dxx 31 0.648622 5 Xe dyy + 33 0.648677 5 Xe dzz 3 -0.388488 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.959289D-01 Symmetry=b1u + MO Center= 3.7D-24, -4.3D-24, 3.8D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339909 5 Xe pz 18 -1.213777 5 Xe pz + 15 -0.489013 5 Xe pz 12 -0.209303 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.959610D-01 Symmetry=b3u + MO Center= -1.4D-14, -5.7D-24, 6.9D-24, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339913 5 Xe px 16 -1.213760 5 Xe px + 13 -0.489003 5 Xe px 10 -0.209299 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.959931D-01 Symmetry=b2u + MO Center= 3.3D-24, -5.0D-14, 4.4D-24, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339918 5 Xe py 17 -1.213743 5 Xe py + 14 -0.488992 5 Xe py 11 -0.209294 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.812232D-01 Symmetry=ag + MO Center= 1.4D-18, -2.1D-19, 3.2D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013800 5 Xe dzz 34 -0.742055 5 Xe dxx + 33 0.345907 5 Xe dzz 37 -0.271477 5 Xe dyy + 28 -0.253326 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.812246D-01 Symmetry=b2g + MO Center= 5.7D-18, -3.2D-30, 5.8D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817765 5 Xe dxz 30 0.620362 5 Xe dxz + 24 -0.220961 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.812327D-01 Symmetry=b3g + MO Center= 1.2D-29, -5.0D-18, 4.9D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817765 5 Xe dyz 32 0.620361 5 Xe dyz + 26 -0.220960 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.812407D-01 Symmetry=b1g + MO Center= 4.8D-18, -4.9D-18, -8.8D-31, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817765 5 Xe dxy 29 0.620361 5 Xe dxy + 23 -0.220960 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.812422D-01 Symmetry=ag + MO Center= 1.9D-18, -3.0D-18, 3.7D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013654 5 Xe dyy 34 -0.742144 5 Xe dxx + 31 0.346016 5 Xe dyy 39 -0.271778 5 Xe dzz + 28 -0.253197 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.147875D+00 Symmetry=ag + MO Center= 4.1D-19, -5.0D-19, 4.9D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.850745 5 Xe s 34 -2.757526 5 Xe dxx + 37 -2.757532 5 Xe dyy 39 -2.757521 5 Xe dzz + 28 1.532446 5 Xe dxx 31 1.532444 5 Xe dyy + 33 1.532448 5 Xe dzz 5 -1.363595 5 Xe s + 4 1.301886 5 Xe s 2 -0.152833 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.659625 -10.329812 -10.329812 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.659423 -10.329712 -10.329712 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.659826 -10.329913 -10.329913 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.365 0.152 14.061 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 6.5 + 2 2 0 0.74E-02 0.29E-03 6.5 + 3 3 0 0.16E-03 0.99E-05 7.0 + 4 4 1 0.75E-05 0.96E-08 7.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7235.432970967923 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.470923205 a.u. 12.8145 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.02796 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33175 + + Occ. 27 b2u --- Virt. 28 ag -0.99962 + + Target root = 1 + Target symmetry = none + Ground state energy = -7235.432970967923 + Excitation energy = 0.470923204598 + Excited state energy = -7234.962047763325 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.365 0.152 14.061 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 6.9 + 2 2 0 0.20E-02 0.85E-03 6.7 + 3 3 0 0.97E-03 0.28E-04 6.8 + 4 4 1 0.51E-04 0.73E-06 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7235.432970967923 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.453887857 a.u. 12.3509 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99863 + + Target root = 1 + Target symmetry = none + Ground state energy = -7235.432970967923 + Excitation energy = 0.453887856678 + Excited state energy = -7234.979083111245 + + + Task times cpu: 66.9s wall: 67.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1900.1 + Time prior to 1st pass: 1900.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.1295875853 -7.23D+03 1.32D-02 2.75D+00 1902.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.1342122064 -4.62D-03 3.81D-03 2.19D-03 1904.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.1344463045 -2.34D-04 1.42D-03 7.91D-04 1906.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.1345555409 -1.09D-04 3.17D-05 2.77D-07 1909.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.1345555918 -5.10D-08 2.11D-06 8.36D-10 1911.2 + + + Total DFT energy = -7234.134555591844 + One electron energy = -9931.898245169054 + Coulomb energy = 2879.506766015797 + Exchange-Corr. energy = -181.743076438588 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000162526 + + Total iterative time = 11.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.284626D+00 Symmetry=b3u + MO Center= -3.1D-10, 1.3D-19, -1.5D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189128 5 Xe px 10 0.731590 5 Xe px + 7 -0.214578 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.284625D+00 Symmetry=b2u + MO Center= -1.1D-19, 2.8D-10, -1.2D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189128 5 Xe py 11 0.731590 5 Xe py + 8 -0.214578 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.403751D+00 Symmetry=ag + MO Center= -5.5D-25, 1.8D-25, 8.0D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040976 5 Xe dzz 28 -0.762041 5 Xe dxx + 27 -0.416785 5 Xe dzz 22 0.305106 5 Xe dxx + 31 -0.278934 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.403751D+00 Symmetry=b2g + MO Center= -1.3D-20, -1.2D-30, -1.2D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866623 5 Xe dxz 24 -0.747358 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.403749D+00 Symmetry=b3g + MO Center= 1.2D-30, 1.1D-20, -9.6D-21, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866624 5 Xe dyz 26 -0.747358 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.403748D+00 Symmetry=b1g + MO Center= -9.6D-21, 1.1D-20, 1.1D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866624 5 Xe dxy 23 -0.747358 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.403748D+00 Symmetry=ag + MO Center= 2.6D-25, 3.0D-25, 9.3D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040972 5 Xe dyy 28 -0.762050 5 Xe dxx + 25 -0.416784 5 Xe dyy 22 0.305109 5 Xe dxx + 33 -0.278923 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.314680D-01 Symmetry=ag + MO Center= -7.1D-11, 7.2D-11, -7.2D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696254 5 Xe s 4 0.610854 5 Xe s + 6 -0.438694 5 Xe s 3 -0.285613 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.441439D-01 Symmetry=b1u + MO Center= 4.4D-20, -4.5D-20, 5.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.945596 5 Xe pz 15 0.561864 5 Xe pz + 12 0.253693 5 Xe pz 21 0.233254 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.441333D-01 Symmetry=b3u + MO Center= 5.9D-11, -4.4D-20, 4.2D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.945617 5 Xe px 13 0.561872 5 Xe px + 10 0.253697 5 Xe px 19 0.233230 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.441228D-01 Symmetry=b2u + MO Center= 4.7D-20, -5.9D-11, 4.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.945639 5 Xe py 14 0.561881 5 Xe py + 11 0.253700 5 Xe py 20 0.233206 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.751546D-01 Symmetry=ag + MO Center= -3.2D-09, -2.3D-10, 6.0D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923388 5 Xe s 5 1.753979 5 Xe s + 34 -1.217004 5 Xe dxx 37 -1.217089 5 Xe dyy + 39 -1.216920 5 Xe dzz 4 0.717156 5 Xe s + 28 0.648429 5 Xe dxx 31 0.648400 5 Xe dyy + 33 0.648457 5 Xe dzz 3 -0.388641 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.164767D-01 Symmetry=b1u + MO Center= 5.4D-21, -7.3D-21, -5.9D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339870 5 Xe pz 18 -1.213937 5 Xe pz + 15 -0.489027 5 Xe pz 12 -0.209299 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.165086D-01 Symmetry=b3u + MO Center= 3.2D-09, -2.7D-20, 3.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339874 5 Xe px 16 -1.213920 5 Xe px + 13 -0.489017 5 Xe px 10 -0.209294 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.165404D-01 Symmetry=b2u + MO Center= 1.1D-20, 2.2D-10, 1.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339878 5 Xe py 17 -1.213903 5 Xe py + 14 -0.489006 5 Xe py 11 -0.209289 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.005543D-01 Symmetry=ag + MO Center= 1.5D-25, 5.4D-27, 3.4D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013803 5 Xe dzz 34 -0.742055 5 Xe dxx + 33 0.345813 5 Xe dzz 37 -0.271471 5 Xe dyy + 28 -0.253262 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.005558D-01 Symmetry=b2g + MO Center= 5.5D-36, -6.1D-39, 6.1D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817767 5 Xe dxz 30 0.620197 5 Xe dxz + 24 -0.220885 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.005638D-01 Symmetry=b3g + MO Center= -8.9D-40, 1.8D-35, 9.9D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817767 5 Xe dyz 32 0.620197 5 Xe dyz + 26 -0.220885 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.005719D-01 Symmetry=b1g + MO Center= -1.2D-35, -3.1D-35, 6.8D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817767 5 Xe dxy 29 0.620196 5 Xe dxy + 23 -0.220885 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.005734D-01 Symmetry=ag + MO Center= 2.2D-25, 1.1D-26, -1.3D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013653 5 Xe dyy 34 -0.742145 5 Xe dxx + 31 0.345926 5 Xe dyy 39 -0.271785 5 Xe dzz + 28 -0.253127 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.168465D+00 Symmetry=ag + MO Center= -8.3D-25, 1.7D-25, -9.8D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.852743 5 Xe s 34 -2.758228 5 Xe dxx + 37 -2.758234 5 Xe dyy 39 -2.758222 5 Xe dzz + 28 1.534561 5 Xe dxx 31 1.534559 5 Xe dyy + 33 1.534563 5 Xe dzz 5 -1.365882 5 Xe s + 4 1.304904 5 Xe s 2 -0.152918 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.666251 -10.333126 -10.333126 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.666050 -10.333025 -10.333025 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.666453 -10.333226 -10.333226 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.344 0.175 14.130 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 6.7 + 2 2 0 0.75E-02 0.25E-03 6.7 + 3 3 1 0.87E-04 0.81E-05 6.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.134555591844 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.472632635 a.u. 12.8610 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.03338 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33648 + + Occ. 27 b2u --- Virt. 28 ag -0.99968 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.134555591844 + Excitation energy = 0.472632634808 + Excited state energy = -7233.661922957036 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.344 0.175 14.130 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.24E-01 0.10+100 6.7 + 2 2 0 0.36E-02 0.11E-02 6.7 + 3 3 0 0.12E-02 0.97E-04 6.7 + 4 4 1 0.58E-04 0.91E-06 6.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.134555591844 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.452395787 a.u. 12.3103 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99688 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.134555591844 + Excitation energy = 0.452395787124 + Excited state energy = -7233.682159804721 + + + Task times cpu: 59.7s wall: 59.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1959.8 + Time prior to 1st pass: 1959.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.8580436603 -7.23D+03 1.45D-02 3.10D+00 1962.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.8625303355 -4.49D-03 4.80D-03 3.22D-03 1964.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.8650151349 -2.48D-03 9.30D-04 8.02D-04 1967.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.8650769113 -6.18D-05 4.42D-04 2.24D-05 1969.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.8650815565 -4.65D-06 1.67D-04 2.68D-06 1971.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7233.8650819038 -3.47D-07 3.91D-05 1.89D-07 1974.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7233.8650820430 -1.39D-07 2.23D-06 6.13D-10 1976.7 + + + Total DFT energy = -7233.865082043041 + One electron energy = -9931.764137906424 + Coulomb energy = 2879.367430331201 + Exchange-Corr. energy = -181.468374467819 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000163055 + + Total iterative time = 16.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.272540D+00 Symmetry=b3u + MO Center= -4.3D-10, 2.1D-19, -2.5D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189098 5 Xe px 10 0.731740 5 Xe px + 7 -0.214676 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.272539D+00 Symmetry=b2u + MO Center= -1.9D-19, 3.8D-10, -1.9D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189098 5 Xe py 11 0.731740 5 Xe py + 8 -0.214676 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.397182D+00 Symmetry=ag + MO Center= -7.7D-18, 2.8D-25, -1.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041024 5 Xe dzz 28 -0.762077 5 Xe dxx + 27 -0.416756 5 Xe dzz 22 0.305084 5 Xe dxx + 31 -0.278946 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.397182D+00 Symmetry=b2g + MO Center= -2.6D-17, -2.9D-30, -2.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866710 5 Xe dxz 24 -0.747305 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.397180D+00 Symmetry=b3g + MO Center= 3.7D-27, 2.2D-17, -1.5D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866710 5 Xe dyz 26 -0.747305 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.397179D+00 Symmetry=b1g + MO Center= -1.5D-20, 2.2D-17, 3.7D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866710 5 Xe dxy 23 -0.747305 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.397179D+00 Symmetry=ag + MO Center= -1.0D-17, 4.1D-25, -1.7D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041021 5 Xe dyy 28 -0.762085 5 Xe dxx + 25 -0.416755 5 Xe dyy 22 0.305087 5 Xe dxx + 33 -0.278937 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.254731D-01 Symmetry=ag + MO Center= -1.3D-10, 1.2D-10, -1.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697636 5 Xe s 4 0.608415 5 Xe s + 6 -0.437295 5 Xe s 3 -0.285422 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.391299D-01 Symmetry=b1u + MO Center= 3.7D-20, -3.9D-20, 1.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.943888 5 Xe pz 15 0.561213 5 Xe pz + 12 0.253480 5 Xe pz 21 0.235137 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.391193D-01 Symmetry=b3u + MO Center= 1.2D-10, -3.8D-20, 3.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943910 5 Xe px 13 0.561222 5 Xe px + 10 0.253484 5 Xe px 19 0.235113 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.391088D-01 Symmetry=b2u + MO Center= 4.0D-20, -1.1D-10, 3.9D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.943932 5 Xe py 14 0.561230 5 Xe py + 11 0.253487 5 Xe py 20 0.235089 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.753232D-01 Symmetry=ag + MO Center= -2.6D-09, 9.5D-10, 1.1D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.961510 5 Xe s 5 1.740582 5 Xe s + 34 -1.235492 5 Xe dxx 37 -1.235573 5 Xe dyy + 39 -1.235410 5 Xe dzz 4 0.737375 5 Xe s + 28 0.664467 5 Xe dxx 31 0.664440 5 Xe dyy + 33 0.664495 5 Xe dzz 3 -0.388448 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.143935D-01 Symmetry=b1u + MO Center= 5.0D-21, -5.4D-21, -1.0D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339540 5 Xe pz 18 -1.215264 5 Xe pz + 15 -0.489828 5 Xe pz 12 -0.209711 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.144251D-01 Symmetry=b3u + MO Center= 2.6D-09, -4.1D-20, 5.0D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339545 5 Xe px 16 -1.215247 5 Xe px + 13 -0.489818 5 Xe px 10 -0.209707 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.144566D-01 Symmetry=b2u + MO Center= 2.1D-20, -9.5D-10, 2.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339549 5 Xe py 17 -1.215230 5 Xe py + 14 -0.489808 5 Xe py 11 -0.209702 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.039533D-01 Symmetry=ag + MO Center= 1.5D-18, -3.0D-26, 3.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013807 5 Xe dzz 34 -0.742048 5 Xe dxx + 33 0.345673 5 Xe dzz 37 -0.271486 5 Xe dyy + 28 -0.253154 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.039547D-01 Symmetry=b2g + MO Center= 6.3D-18, 4.8D-37, 6.3D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817770 5 Xe dxz 30 0.619943 5 Xe dxz + 24 -0.220770 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.039628D-01 Symmetry=b3g + MO Center= -5.5D-28, -5.3D-18, -8.0D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817770 5 Xe dyz 32 0.619943 5 Xe dyz + 26 -0.220770 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.039709D-01 Symmetry=b1g + MO Center= -8.5D-28, -5.3D-18, -5.9D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817770 5 Xe dxy 29 0.619942 5 Xe dxy + 23 -0.220770 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.039724D-01 Symmetry=ag + MO Center= 2.1D-18, 2.2D-26, 4.1D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013652 5 Xe dyy 34 -0.742155 5 Xe dxx + 31 0.345783 5 Xe dyy 39 -0.271770 5 Xe dzz + 28 -0.253027 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.170557D+00 Symmetry=ag + MO Center= 4.8D-19, 8.9D-25, 5.3D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.821411 5 Xe s 34 -2.749709 5 Xe dxx + 37 -2.749715 5 Xe dyy 39 -2.749703 5 Xe dzz + 28 1.526592 5 Xe dxx 31 1.526589 5 Xe dyy + 33 1.526594 5 Xe dzz 5 -1.373500 5 Xe s + 4 1.293116 5 Xe s 2 -0.153055 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.693276 -10.346638 -10.346638 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.693073 -10.346537 -10.346537 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.693479 -10.346740 -10.346740 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.339 0.175 13.998 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 6.9 + 2 2 0 0.77E-02 0.27E-03 6.9 + 3 3 0 0.25E-03 0.11E-04 6.9 + 4 4 1 0.71E-05 0.20E-07 6.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.865082043041 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.471714385 a.u. 12.8360 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03276 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33542 + + Occ. 27 b2u --- Virt. 28 ag 0.99964 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.865082043041 + Excitation energy = 0.471714384757 + Excited state energy = -7233.393367658284 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.339 0.175 13.998 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.29E-01 0.10+100 6.9 + 2 2 0 0.19E-02 0.10E-02 6.9 + 3 3 0 0.15E-02 0.22E-04 6.9 + 4 4 0 0.11E-03 0.23E-05 6.9 + 5 5 1 0.43E-06 0.28E-08 6.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.865082043041 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.458828906 a.u. 12.4854 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99876 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.865082043041 + Excitation energy = 0.458828905568 + Excited state energy = -7233.406253137473 + + + Task times cpu: 80.9s wall: 81.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2040.8 + Time prior to 1st pass: 2040.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.7341575003 -7.23D+03 1.36D-02 2.78D+00 2043.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.7383936443 -4.24D-03 4.18D-03 2.52D-03 2045.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.7402151153 -1.82D-03 8.02D-04 6.07D-04 2048.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.7402624537 -4.73D-05 3.82D-04 1.77D-05 2050.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.7402662685 -3.81D-06 1.35D-04 1.83D-06 2052.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7233.7402664547 -1.86D-07 3.19D-05 1.27D-07 2055.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7233.7402665586 -1.04D-07 1.86D-06 4.27D-10 2057.6 + + + Total DFT energy = -7233.740266558595 + One electron energy = -9931.611450979019 + Coulomb energy = 2879.210979950150 + Exchange-Corr. energy = -181.339795529727 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000163444 + + Total iterative time = 16.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.284243D+00 Symmetry=b3u + MO Center= -4.2D-12, 2.7D-23, -3.1D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188990 5 Xe px 10 0.731707 5 Xe px + 7 -0.214675 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.284242D+00 Symmetry=b2u + MO Center= -2.4D-23, 3.7D-12, -2.4D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188990 5 Xe py 11 0.731707 5 Xe py + 8 -0.214675 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.402473D+00 Symmetry=ag + MO Center= -3.4D-28, -1.3D-29, 5.2D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040947 5 Xe dzz 28 -0.762026 5 Xe dxx + 27 -0.416761 5 Xe dzz 22 0.305090 5 Xe dxx + 31 -0.278920 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.402473D+00 Symmetry=b2g + MO Center= -9.5D-24, -2.3D-35, -8.6D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866575 5 Xe dxz 24 -0.747315 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.402471D+00 Symmetry=b3g + MO Center= 1.9D-35, 8.5D-24, -7.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866575 5 Xe dyz 26 -0.747315 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.402470D+00 Symmetry=b1g + MO Center= -7.2D-24, 7.4D-24, 1.9D-35, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866575 5 Xe dxy 23 -0.747315 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.402470D+00 Symmetry=ag + MO Center= 3.7D-28, 8.4D-28, 1.9D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040947 5 Xe dyy 28 -0.762026 5 Xe dxx + 25 -0.416761 5 Xe dyy 22 0.305090 5 Xe dxx + 33 -0.278921 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.298328D-01 Symmetry=ag + MO Center= -1.3D-10, 1.2D-10, -1.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697318 5 Xe s 4 0.604766 5 Xe s + 6 -0.441082 5 Xe s 3 -0.285028 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.415689D-01 Symmetry=b1u + MO Center= -5.5D-21, 4.7D-21, 1.3D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.942767 5 Xe pz 15 0.560906 5 Xe pz + 12 0.253371 5 Xe pz 21 0.236372 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.415583D-01 Symmetry=b3u + MO Center= 1.3D-10, 4.6D-21, -5.5D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.942789 5 Xe px 13 0.560915 5 Xe px + 10 0.253375 5 Xe px 19 0.236348 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.415478D-01 Symmetry=b2u + MO Center= -4.3D-21, -1.2D-10, -4.3D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.942811 5 Xe py 14 0.560924 5 Xe py + 11 0.253379 5 Xe py 20 0.236324 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.762772D-01 Symmetry=ag + MO Center= -2.2D-09, 7.2D-10, 4.0D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.968736 5 Xe s 5 1.740176 5 Xe s + 34 -1.238977 5 Xe dxx 37 -1.239057 5 Xe dyy + 39 -1.238898 5 Xe dzz 4 0.737308 5 Xe s + 28 0.665296 5 Xe dxx 31 0.665269 5 Xe dyy + 33 0.665323 5 Xe dzz 3 -0.388475 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.165744D-01 Symmetry=b1u + MO Center= -4.8D-22, 3.8D-22, -4.0D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339323 5 Xe pz 18 -1.216135 5 Xe pz + 15 -0.490439 5 Xe pz 12 -0.209999 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.166060D-01 Symmetry=b3u + MO Center= 2.2D-09, -3.0D-20, 3.7D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339328 5 Xe px 16 -1.216118 5 Xe px + 13 -0.490429 5 Xe px 10 -0.209994 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.166376D-01 Symmetry=b2u + MO Center= 1.0D-20, -7.2D-10, 1.0D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339332 5 Xe py 17 -1.216101 5 Xe py + 14 -0.490419 5 Xe py 11 -0.209989 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.073347D-01 Symmetry=ag + MO Center= 1.8D-25, -1.6D-26, 3.4D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013804 5 Xe dzz 34 -0.742043 5 Xe dxx + 33 0.345899 5 Xe dzz 37 -0.271492 5 Xe dyy + 28 -0.253316 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.073362D-01 Symmetry=b2g + MO Center= -8.5D-36, 2.0D-36, -9.7D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817765 5 Xe dxz 30 0.620345 5 Xe dxz + 24 -0.220944 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.073443D-01 Symmetry=b3g + MO Center= 6.6D-38, 6.2D-36, -1.5D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817765 5 Xe dyz 32 0.620345 5 Xe dyz + 26 -0.220944 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.073524D-01 Symmetry=b1g + MO Center= -2.2D-35, 1.3D-34, 1.7D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817765 5 Xe dxy 29 0.620345 5 Xe dxy + 23 -0.220944 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.073538D-01 Symmetry=ag + MO Center= 6.1D-26, -7.8D-27, 7.9D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013649 5 Xe dyy 34 -0.742156 5 Xe dxx + 31 0.346006 5 Xe dyy 39 -0.271763 5 Xe dzz + 28 -0.253193 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.175371D+00 Symmetry=ag + MO Center= 5.7D-24, 6.9D-26, -1.4D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.816236 5 Xe s 34 -2.749092 5 Xe dxx + 37 -2.749098 5 Xe dyy 39 -2.749086 5 Xe dzz + 28 1.529519 5 Xe dxx 31 1.529516 5 Xe dyy + 33 1.529521 5 Xe dzz 5 -1.378889 5 Xe s + 4 1.298977 5 Xe s 2 -0.152949 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.716135 -10.358067 -10.358067 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.715931 -10.357966 -10.357966 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.716338 -10.358169 -10.358169 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.342 0.176 14.091 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 6.9 + 2 2 0 0.75E-02 0.28E-03 6.9 + 3 3 0 0.25E-03 0.11E-04 6.9 + 4 4 1 0.78E-05 0.20E-07 6.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.740266558595 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.471335736 a.u. 12.8257 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.03253 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33500 + + Occ. 27 b2u --- Virt. 28 ag -0.99962 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.740266558595 + Excitation energy = 0.471335735950 + Excited state energy = -7233.268930822645 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.342 0.176 14.091 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.30E-01 0.10+100 6.8 + 2 2 0 0.16E-02 0.11E-02 6.8 + 3 3 0 0.12E-02 0.99E-05 6.8 + 4 4 0 0.14E-03 0.20E-05 6.8 + 5 5 1 0.56E-06 0.43E-08 6.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.740266558595 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.460016893 a.u. 12.5177 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99901 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.740266558595 + Excitation energy = 0.460016892544 + Excited state energy = -7233.280249666052 + + + Task times cpu: 80.5s wall: 80.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2121.3 + Time prior to 1st pass: 2121.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7236.0329696128 -7.24D+03 1.77D-02 3.26D+00 2123.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7236.0375377859 -4.57D-03 6.72D-03 6.68D-03 2126.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7236.0405931507 -3.06D-03 1.45D-03 1.57D-03 2128.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7236.0407137829 -1.21D-04 5.30D-04 2.47D-05 2130.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7236.0407185428 -4.76D-06 2.27D-04 4.66D-06 2133.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7236.0407194066 -8.64D-07 4.78D-05 2.71D-07 2135.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7236.0407195867 -1.80D-07 2.63D-06 8.19D-10 2138.1 + + + Total DFT energy = -7236.040719586736 + One electron energy = -9932.873295159688 + Coulomb energy = 2880.515975167588 + Exchange-Corr. energy = -183.683399594635 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000161038 + + Total iterative time = 16.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.317552D+00 Symmetry=b3u + MO Center= 1.7D-13, 5.1D-24, -6.0D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190423 5 Xe px 10 0.731375 5 Xe px + 7 -0.214364 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.317550D+00 Symmetry=b2u + MO Center= -4.7D-24, -1.6D-13, -5.0D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190423 5 Xe py 11 0.731375 5 Xe py + 8 -0.214364 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.428674D+00 Symmetry=ag + MO Center= -3.1D-28, 7.6D-19, 4.6D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041840 5 Xe dzz 28 -0.762668 5 Xe dxx + 27 -0.416156 5 Xe dzz 22 0.304643 5 Xe dxx + 31 -0.279171 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.428674D+00 Symmetry=b2g + MO Center= -8.1D-24, -4.4D-29, -7.8D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868169 5 Xe dxz 24 -0.746228 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.428672D+00 Symmetry=b3g + MO Center= 2.9D-36, 7.4D-24, -1.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868169 5 Xe dyz 26 -0.746229 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.428671D+00 Symmetry=b1g + MO Center= -2.0D-17, 6.7D-24, 2.5D-36, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868170 5 Xe dxy 23 -0.746229 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.428671D+00 Symmetry=ag + MO Center= -9.7D-29, 1.1D-17, -1.2D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041833 5 Xe dyy 28 -0.762686 5 Xe dxx + 25 -0.416154 5 Xe dyy 22 0.304650 5 Xe dxx + 33 -0.279147 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.318467D-01 Symmetry=ag + MO Center= -8.5D-11, 8.5D-11, -8.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696608 5 Xe s 4 0.621900 5 Xe s + 6 -0.432545 5 Xe s 3 -0.285361 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.423413D-01 Symmetry=b1u + MO Center= -2.3D-21, 1.9D-21, 8.6D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949728 5 Xe pz 15 0.561867 5 Xe pz + 12 0.253175 5 Xe pz 21 0.228681 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.423309D-01 Symmetry=b3u + MO Center= 8.5D-11, 1.8D-21, -2.3D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.949749 5 Xe px 13 0.561875 5 Xe px + 10 0.253179 5 Xe px 19 0.228657 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.423205D-01 Symmetry=b2u + MO Center= -1.8D-21, -8.4D-11, -1.8D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949771 5 Xe py 14 0.561884 5 Xe py + 11 0.253182 5 Xe py 20 0.228633 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.813935D-01 Symmetry=ag + MO Center= -2.9D-09, 9.6D-10, 4.7D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.933797 5 Xe s 5 1.745214 5 Xe s + 34 -1.222110 5 Xe dxx 37 -1.222195 5 Xe dyy + 39 -1.222026 5 Xe dzz 4 0.731287 5 Xe s + 28 0.658062 5 Xe dxx 31 0.658034 5 Xe dyy + 33 0.658091 5 Xe dzz 3 -0.387733 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.199009D-01 Symmetry=b1u + MO Center= -4.5D-21, 3.3D-21, -4.7D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340656 5 Xe pz 18 -1.210696 5 Xe pz + 15 -0.485951 5 Xe pz 12 -0.207557 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.199326D-01 Symmetry=b3u + MO Center= 2.9D-09, -2.0D-20, 2.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340660 5 Xe px 16 -1.210679 5 Xe px + 13 -0.485941 5 Xe px 10 -0.207552 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.199643D-01 Symmetry=b2u + MO Center= 6.6D-21, -9.6D-10, 6.8D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340664 5 Xe py 17 -1.210662 5 Xe py + 14 -0.485930 5 Xe py 11 -0.207548 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.066672D-01 Symmetry=ag + MO Center= -2.6D-25, -2.0D-19, -1.3D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013834 5 Xe dzz 34 -0.742071 5 Xe dxx + 33 0.343273 5 Xe dzz 37 -0.271483 5 Xe dyy + 28 -0.251401 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.066687D-01 Symmetry=b2g + MO Center= -1.7D-35, -1.3D-28, 1.5D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817818 5 Xe dxz 30 0.615643 5 Xe dxz + 24 -0.218641 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.066768D-01 Symmetry=b3g + MO Center= -6.4D-39, -1.6D-28, 4.7D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817818 5 Xe dyz 32 0.615642 5 Xe dyz + 26 -0.218641 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.066848D-01 Symmetry=b1g + MO Center= 4.6D-18, -1.4D-28, 8.7D-39, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817818 5 Xe dxy 29 0.615642 5 Xe dxy + 23 -0.218641 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.066863D-01 Symmetry=ag + MO Center= 1.7D-25, -2.7D-18, -3.3D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013679 5 Xe dyy 34 -0.742171 5 Xe dxx + 31 0.343387 5 Xe dyy 39 -0.271787 5 Xe dzz + 28 -0.251268 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.173473D+00 Symmetry=ag + MO Center= -5.7D-24, -4.6D-19, 1.2D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.843398 5 Xe s 34 -2.754506 5 Xe dxx + 37 -2.754512 5 Xe dyy 39 -2.754501 5 Xe dzz + 28 1.525290 5 Xe dxx 31 1.525288 5 Xe dyy + 33 1.525292 5 Xe dzz 5 -1.360467 5 Xe s + 4 1.290224 5 Xe s 2 -0.152762 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.578239 -10.289119 -10.289119 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.578040 -10.289020 -10.289020 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.578437 -10.289219 -10.289219 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.342 0.181 14.251 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 6.8 + 2 2 0 0.76E-02 0.26E-03 6.9 + 3 3 1 0.80E-04 0.77E-05 6.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.040719586736 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.474373942 a.u. 12.9084 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.02718 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33367 + + Occ. 27 b2u --- Virt. 28 ag 0.99968 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.040719586736 + Excitation energy = 0.474373941530 + Excited state energy = -7235.566345645206 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.342 0.181 14.251 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 6.8 + 2 2 0 0.16E-02 0.11E-02 6.8 + 3 3 0 0.78E-03 0.50E-05 6.8 + 4 4 0 0.17E-03 0.14E-05 6.8 + 5 5 1 0.68E-06 0.64E-08 6.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7236.040719586736 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.466005808 a.u. 12.6807 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99908 + + Target root = 1 + Target symmetry = none + Ground state energy = -7236.040719586736 + Excitation energy = 0.466005807518 + Excited state energy = -7235.574713779218 + + + Task times cpu: 73.5s wall: 73.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2194.8 + Time prior to 1st pass: 2194.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.5867015156 -7.23D+03 1.26D-02 2.31D+00 2197.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.5902484871 -3.55D-03 3.55D-03 2.16D-03 2199.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.5936420508 -3.39D-03 8.01D-04 4.78D-04 2202.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.5936906879 -4.86D-05 3.58D-04 2.66D-05 2205.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.5936955393 -4.85D-06 4.76D-05 1.89D-07 2207.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7233.5936954850 5.44D-08 2.09D-05 4.15D-08 2210.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7233.5936955349 -5.00D-08 3.07D-06 1.05D-09 2212.8 + + + Total DFT energy = -7233.593695534949 + One electron energy = -9931.739736334512 + Coulomb energy = 2879.346621725058 + Exchange-Corr. energy = -181.200580925495 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000162583 + + Total iterative time = 17.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.345845D+00 Symmetry=b3u + MO Center= -5.0D-10, 2.6D-19, -3.0D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189450 5 Xe px 10 0.731542 5 Xe px + 7 -0.214592 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.345844D+00 Symmetry=b2u + MO Center= -2.3D-19, 4.4D-10, -2.3D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189450 5 Xe py 11 0.731542 5 Xe py + 8 -0.214592 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.435702D+00 Symmetry=ag + MO Center= -1.0D-24, 3.6D-25, 1.4D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041150 5 Xe dzz 28 -0.762176 5 Xe dxx + 27 -0.416519 5 Xe dzz 22 0.304914 5 Xe dxx + 31 -0.278973 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.435702D+00 Symmetry=b2g + MO Center= -2.4D-20, -4.2D-30, -2.3D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866939 5 Xe dxz 24 -0.746881 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.435701D+00 Symmetry=b3g + MO Center= 3.7D-30, 2.0D-20, -1.8D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866939 5 Xe dyz 26 -0.746881 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.435699D+00 Symmetry=b1g + MO Center= -1.8D-20, 2.0D-20, 3.7D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866939 5 Xe dxy 23 -0.746881 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.435699D+00 Symmetry=ag + MO Center= 5.1D-25, 6.4D-25, 1.9D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041150 5 Xe dyy 28 -0.762174 5 Xe dxx + 25 -0.416519 5 Xe dyy 22 0.304912 5 Xe dxx + 33 -0.278978 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.478843D-01 Symmetry=ag + MO Center= -1.8D-10, 1.6D-10, -1.8D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697395 5 Xe s 4 0.588169 5 Xe s + 6 -0.442932 5 Xe s 3 -0.283171 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.528018D-01 Symmetry=b1u + MO Center= 2.6D-20, -2.7D-20, 1.7D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.944372 5 Xe pz 15 0.560987 5 Xe pz + 12 0.253163 5 Xe pz 21 0.234602 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.527914D-01 Symmetry=b3u + MO Center= 1.7D-10, -2.7D-20, 2.5D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.944394 5 Xe px 13 0.560996 5 Xe px + 10 0.253167 5 Xe px 19 0.234578 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.527809D-01 Symmetry=b2u + MO Center= 2.8D-20, -1.5D-10, 2.7D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.944416 5 Xe py 14 0.561005 5 Xe py + 11 0.253170 5 Xe py 20 0.234554 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.826807D-01 Symmetry=ag + MO Center= -3.3D-09, -1.3D-09, 5.2D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.992825 5 Xe s 5 1.740183 5 Xe s + 34 -1.250266 5 Xe dxx 37 -1.250343 5 Xe dyy + 39 -1.250190 5 Xe dzz 4 0.731450 5 Xe s + 28 0.665531 5 Xe dxx 31 0.665505 5 Xe dyy + 33 0.665557 5 Xe dzz 3 -0.388061 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.298724D-01 Symmetry=b1u + MO Center= -7.0D-21, 5.1D-21, -5.2D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339634 5 Xe pz 18 -1.214886 5 Xe pz + 15 -0.489273 5 Xe pz 12 -0.209290 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.299045D-01 Symmetry=b3u + MO Center= 3.3D-09, -5.5D-20, 6.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339638 5 Xe px 16 -1.214869 5 Xe px + 13 -0.489262 5 Xe px 10 -0.209285 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.299366D-01 Symmetry=b2u + MO Center= -1.6D-20, 1.3D-09, -1.6D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339642 5 Xe py 17 -1.214853 5 Xe py + 14 -0.489252 5 Xe py 11 -0.209281 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.171790D-01 Symmetry=ag + MO Center= -1.3D-25, -5.2D-26, -1.1D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013805 5 Xe dzz 34 -0.742062 5 Xe dxx + 33 0.345309 5 Xe dzz 37 -0.271481 5 Xe dyy + 28 -0.252887 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.171805D-01 Symmetry=b2g + MO Center= 1.4D-34, -4.6D-36, -2.6D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817778 5 Xe dxz 30 0.619288 5 Xe dxz + 24 -0.220369 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.171886D-01 Symmetry=b3g + MO Center= -3.8D-36, -9.6D-35, 5.6D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817778 5 Xe dyz 32 0.619288 5 Xe dyz + 26 -0.220369 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.171967D-01 Symmetry=b1g + MO Center= 7.9D-35, 1.7D-34, -9.6D-39, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817778 5 Xe dxy 29 0.619287 5 Xe dxy + 23 -0.220369 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.171982D-01 Symmetry=ag + MO Center= 9.7D-26, -5.9D-26, 7.4D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013663 5 Xe dyy 34 -0.742147 5 Xe dxx + 31 0.345416 5 Xe dyy 39 -0.271778 5 Xe dzz + 28 -0.252760 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.199168D+00 Symmetry=ag + MO Center= -1.1D-24, 3.0D-24, -9.2D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.793156 5 Xe s 34 -2.743113 5 Xe dxx + 37 -2.743119 5 Xe dyy 39 -2.743107 5 Xe dzz + 28 1.526634 5 Xe dxx 31 1.526632 5 Xe dyy + 33 1.526636 5 Xe dzz 5 -1.389155 5 Xe s + 4 1.295166 5 Xe s 2 -0.152800 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.698958 -10.349479 -10.349479 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.698756 -10.349378 -10.349378 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.699160 -10.349580 -10.349580 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.353 0.183 14.571 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 7.0 + 2 2 0 0.75E-02 0.32E-03 7.3 + 3 3 0 0.26E-03 0.11E-04 7.2 + 4 4 1 0.74E-05 0.16E-07 6.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.593695534949 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.472769894 a.u. 12.8647 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.02520 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33127 + + Occ. 27 b2u --- Virt. 28 ag 0.99961 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.593695534949 + Excitation energy = 0.472769894098 + Excited state energy = -7233.120925640850 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.353 0.183 14.571 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 6.8 + 2 2 0 0.22E-02 0.13E-02 6.9 + 3 3 0 0.19E-02 0.34E-04 6.9 + 4 4 0 0.17E-03 0.36E-05 6.8 + 5 5 1 0.13E-05 0.58E-08 6.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.593695534949 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.457189277 a.u. 12.4408 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99832 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.593695534949 + Excitation energy = 0.457189277500 + Excited state energy = -7233.136506257449 + + + Task times cpu: 82.6s wall: 83.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2277.4 + Time prior to 1st pass: 2277.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7238.1203087132 -7.24D+03 2.71D-02 6.85D+00 2279.5 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7238.1272431493 -6.93D-03 1.34D-02 1.97D-02 2281.7 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7238.1327162517 -5.47D-03 4.14D-03 7.75D-03 2283.8 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7238.1335434324 -8.27D-04 1.03D-03 4.42D-05 2285.9 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7238.1335488769 -5.44D-06 5.29D-04 3.14D-05 2288.0 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7238.1335567656 -7.89D-06 6.29D-05 4.98D-07 2290.2 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7238.1335570846 -3.19D-07 2.94D-06 4.82D-10 2292.3 + + + Total DFT energy = -7238.133557084559 + One electron energy = -9933.730643971958 + Coulomb energy = 2881.394542592817 + Exchange-Corr. energy = -185.797455705418 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000161111 + + Total iterative time = 14.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.139930D+00 Symmetry=b3u + MO Center= -2.5D-10, 1.1D-19, -1.3D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191108 5 Xe px 10 0.731721 5 Xe px + 7 -0.214384 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.139928D+00 Symmetry=b2u + MO Center= -9.6D-20, 2.2D-10, -9.7D-20, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191108 5 Xe py 11 0.731721 5 Xe py + 8 -0.214384 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.341985D+00 Symmetry=ag + MO Center= -3.7D-25, 1.1D-25, 4.6D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042443 5 Xe dzz 28 -0.763094 5 Xe dxx + 27 -0.416109 5 Xe dzz 22 0.304603 5 Xe dxx + 31 -0.279348 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.341985D+00 Symmetry=b2g + MO Center= -5.9D-21, 4.7D-31, -6.1D-21, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.869243 5 Xe dxz 24 -0.746141 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.341984D+00 Symmetry=b3g + MO Center= 2.2D-32, 5.0D-21, -4.4D-21, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.869243 5 Xe dyz 26 -0.746141 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.341982D+00 Symmetry=b1g + MO Center= -4.4D-21, 5.2D-21, -1.5D-31, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.869244 5 Xe dxy 23 -0.746141 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.341982D+00 Symmetry=ag + MO Center= 1.6D-25, 2.1D-25, 6.5D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042427 5 Xe dyy 28 -0.763136 5 Xe dxx + 25 -0.416103 5 Xe dyy 22 0.304619 5 Xe dxx + 33 -0.279292 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.673270D-01 Symmetry=ag + MO Center= -3.9D-11, 5.2D-11, -4.5D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696610 5 Xe s 4 0.670641 5 Xe s + 6 -0.425927 5 Xe s 3 -0.289226 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.037764D-01 Symmetry=b1u + MO Center= 7.4D-20, -7.7D-20, 2.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951213 5 Xe pz 15 0.561500 5 Xe pz + 12 0.252979 5 Xe pz 21 0.227029 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.037657D-01 Symmetry=b3u + MO Center= 2.5D-11, -7.1D-20, 6.7D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951235 5 Xe px 13 0.561508 5 Xe px + 10 0.252983 5 Xe px 19 0.227005 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.037550D-01 Symmetry=b2u + MO Center= 8.2D-20, -3.6D-11, 8.1D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.951257 5 Xe py 14 0.561517 5 Xe py + 11 0.252986 5 Xe py 20 0.226981 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.520731D-01 Symmetry=ag + MO Center= -4.5D-25, 5.6D-25, -3.9D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.858308 5 Xe s 5 1.750404 5 Xe s + 34 -1.186195 5 Xe dxx 37 -1.186285 5 Xe dyy + 39 -1.186105 5 Xe dzz 4 0.731468 5 Xe s + 28 0.648741 5 Xe dxx 31 0.648710 5 Xe dyy + 33 0.648771 5 Xe dzz 3 -0.387296 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.898908D-01 Symmetry=b1u + MO Center= 2.7D-20, -2.8D-20, 1.6D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340935 5 Xe pz 18 -1.209518 5 Xe pz + 15 -0.484682 5 Xe pz 12 -0.207010 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.899229D-01 Symmetry=b3u + MO Center= 1.4D-11, -2.5D-20, 2.4D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340940 5 Xe px 16 -1.209501 5 Xe px + 13 -0.484672 5 Xe px 10 -0.207005 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.899549D-01 Symmetry=b2u + MO Center= 3.2D-20, -1.7D-11, 3.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340944 5 Xe py 17 -1.209483 5 Xe py + 14 -0.484661 5 Xe py 11 -0.207000 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.705708D-01 Symmetry=ag + MO Center= 4.6D-26, -2.5D-26, -8.2D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013849 5 Xe dzz 34 -0.742090 5 Xe dxx + 33 0.341465 5 Xe dzz 37 -0.271471 5 Xe dyy + 28 -0.250085 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.705723D-01 Symmetry=b2g + MO Center= 4.0D-35, 5.4D-40, -2.7D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817847 5 Xe dxz 30 0.612405 5 Xe dxz + 24 -0.217254 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.705803D-01 Symmetry=b3g + MO Center= 1.0D-39, 3.3D-36, 2.8D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817847 5 Xe dyz 32 0.612405 5 Xe dyz + 26 -0.217254 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.705884D-01 Symmetry=b1g + MO Center= -2.8D-35, 7.7D-35, -6.5D-38, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817847 5 Xe dxy 29 0.612405 5 Xe dxy + 23 -0.217254 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.705898D-01 Symmetry=ag + MO Center= -1.1D-26, -1.3D-26, -5.8D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013696 5 Xe dyy 34 -0.742175 5 Xe dxx + 31 0.341584 5 Xe dyy 39 -0.271808 5 Xe dzz + 28 -0.249942 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.117639D+00 Symmetry=ag + MO Center= -3.7D-25, 6.2D-25, 1.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.885004 5 Xe s 34 -2.755120 5 Xe dxx + 37 -2.755125 5 Xe dyy 39 -2.755114 5 Xe dzz + 28 1.477444 5 Xe dxx 31 1.477442 5 Xe dyy + 33 1.477446 5 Xe dzz 5 -1.288838 5 Xe s + 4 1.200591 5 Xe s 2 -0.154060 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.510560 -10.255280 -10.255280 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.510357 -10.255179 -10.255179 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.510762 -10.255381 -10.255381 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.304 0.152 12.404 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 3.5 + 2 2 0 0.13E-01 0.52E-03 3.5 + 3 3 0 0.18E-03 0.15E-03 3.5 + 4 4 1 0.17E-05 0.21E-07 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.133557084559 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.461542234 a.u. 12.5592 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.01429 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.31655 + + Occ. 27 b2u --- Virt. 28 ag 0.99923 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.133557084559 + Excitation energy = 0.461542233891 + Excited state energy = -7237.672014850668 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.304 0.152 12.404 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.29E-01 0.10+100 3.5 + 2 2 0 0.10E-02 0.63E-03 3.5 + 3 3 0 0.42E-03 0.91E-05 3.5 + 4 4 1 0.28E-05 0.35E-06 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.133557084559 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.457056668 a.u. 12.4372 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99949 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.133557084559 + Excitation energy = 0.457056668233 + Excited state energy = -7237.676500416326 + + + Task times cpu: 44.9s wall: 45.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2322.3 + Time prior to 1st pass: 2322.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7239.4918999265 -7.24D+03 3.26D-02 7.69D+00 2324.5 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7239.5007083138 -8.81D-03 1.61D-02 2.96D-02 2326.6 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7239.5081280474 -7.42D-03 4.79D-03 1.04D-02 2328.7 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7239.5091980632 -1.07D-03 1.08D-03 4.96D-05 2330.8 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7239.5092036551 -5.59D-06 5.67D-04 3.32D-05 2332.9 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7239.5092122803 -8.63D-06 7.60D-05 7.00D-07 2335.1 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7239.5092126845 -4.04D-07 3.24D-06 6.01D-10 2337.3 + + + Total DFT energy = -7239.509212684532 + One electron energy = -9934.878122420147 + Coulomb energy = 2882.579570702653 + Exchange-Corr. energy = -187.210660967039 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000157106 + + Total iterative time = 14.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.157488D+00 Symmetry=b3u + MO Center= 2.0D-13, 6.9D-24, -8.1D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191912 5 Xe px 10 0.731657 5 Xe px + 7 -0.214286 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.157487D+00 Symmetry=b2u + MO Center= -6.3D-24, -1.8D-13, -6.7D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191912 5 Xe py 11 0.731657 5 Xe py + 8 -0.214286 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.356931D+00 Symmetry=ag + MO Center= -8.4D-18, 8.2D-19, -1.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042921 5 Xe dzz 28 -0.763430 5 Xe dxx + 27 -0.415792 5 Xe dzz 22 0.304365 5 Xe dxx + 31 -0.279490 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.356931D+00 Symmetry=b2g + MO Center= -2.5D-17, -9.0D-29, -2.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.870092 5 Xe dxz 24 -0.745570 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.356929D+00 Symmetry=b3g + MO Center= 8.2D-29, 2.0D-17, -2.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.870093 5 Xe dyz 26 -0.745570 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.356928D+00 Symmetry=b1g + MO Center= -2.1D-17, 2.0D-17, 7.7D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.870093 5 Xe dxy 23 -0.745570 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.356928D+00 Symmetry=ag + MO Center= -1.1D-17, 1.1D-17, -1.6D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042897 5 Xe dyy 28 -0.763495 5 Xe dxx + 25 -0.415783 5 Xe dyy 22 0.304391 5 Xe dxx + 33 -0.279403 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.709900D-01 Symmetry=ag + MO Center= -5.5D-11, 7.1D-11, -6.3D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696566 5 Xe s 4 0.678779 5 Xe s + 6 -0.398197 5 Xe s 3 -0.289370 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.070625D-01 Symmetry=b1u + MO Center= -9.7D-22, 6.9D-22, 6.3D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.962406 5 Xe pz 15 0.564933 5 Xe pz + 12 0.254140 5 Xe pz 21 0.214560 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.070520D-01 Symmetry=b3u + MO Center= 5.4D-11, 5.7D-22, -8.3D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.962427 5 Xe px 13 0.564941 5 Xe px + 10 0.254143 5 Xe px 19 0.214536 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.070415D-01 Symmetry=b2u + MO Center= -7.5D-22, -7.0D-11, -7.7D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.962448 5 Xe py 14 0.564949 5 Xe py + 11 0.254147 5 Xe py 20 0.214512 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.634108D-01 Symmetry=ag + MO Center= 2.1D-18, -1.1D-18, 1.8D-18, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.821293 5 Xe s 5 1.755712 5 Xe s + 34 -1.168483 5 Xe dxx 37 -1.168591 5 Xe dyy + 39 -1.168375 5 Xe dzz 4 0.724572 5 Xe s + 28 0.640667 5 Xe dxx 31 0.640631 5 Xe dyy + 33 0.640703 5 Xe dzz 3 -0.386793 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.970741D-01 Symmetry=b1u + MO Center= -8.9D-23, 6.1D-23, 7.0D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.342985 5 Xe pz 18 -1.200619 5 Xe pz + 15 -0.478724 5 Xe pz 12 -0.204123 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.971062D-01 Symmetry=b3u + MO Center= 2.9D-13, 2.8D-23, -4.2D-23, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.342989 5 Xe px 16 -1.200603 5 Xe px + 13 -0.478714 5 Xe px 10 -0.204119 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.971382D-01 Symmetry=b2u + MO Center= -8.3D-23, -9.5D-13, -8.2D-23, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.342993 5 Xe py 17 -1.200586 5 Xe py + 14 -0.478704 5 Xe py 11 -0.204114 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.651041D-01 Symmetry=ag + MO Center= 1.3D-18, -2.2D-19, 3.3D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013869 5 Xe dzz 34 -0.742098 5 Xe dxx + 33 0.340038 5 Xe dzz 37 -0.271439 5 Xe dyy + 28 -0.249061 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.651056D-01 Symmetry=b2g + MO Center= 5.9D-18, -6.1D-29, 6.0D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817866 5 Xe dxz 30 0.609866 5 Xe dxz + 24 -0.216025 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.651137D-01 Symmetry=b3g + MO Center= 5.9D-29, -5.1D-18, 5.0D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817866 5 Xe dyz 32 0.609865 5 Xe dyz + 26 -0.216024 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.651218D-01 Symmetry=b1g + MO Center= 4.9D-18, -5.1D-18, 4.2D-29, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817866 5 Xe dxy 29 0.609865 5 Xe dxy + 23 -0.216024 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.651233D-01 Symmetry=ag + MO Center= 1.9D-18, -3.1D-18, 3.8D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013697 5 Xe dyy 34 -0.742184 5 Xe dxx + 31 0.340178 5 Xe dyy 39 -0.271845 5 Xe dzz + 28 -0.248892 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.116643D+00 Symmetry=ag + MO Center= 4.2D-19, -5.3D-19, 5.4D-19, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.914328 5 Xe s 34 -2.760532 5 Xe dxx + 37 -2.760538 5 Xe dyy 39 -2.760526 5 Xe dzz + 28 1.473694 5 Xe dxx 31 1.473692 5 Xe dyy + 33 1.473696 5 Xe dzz 5 -1.273109 5 Xe s + 4 1.189992 5 Xe s 2 -0.154392 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.316253 -10.158126 -10.158126 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.316058 -10.158029 -10.158029 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.316447 -10.158224 -10.158224 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.307 0.163 12.802 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.21E-01 0.10+100 3.5 + 2 2 0 0.13E-01 0.32E-03 3.5 + 3 3 0 0.19E-03 0.11E-03 3.5 + 4 4 1 0.17E-05 0.24E-07 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7239.509212684532 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.471847520 a.u. 12.8396 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.01443 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32371 + + Occ. 27 b2u --- Virt. 28 ag 0.99956 + + Target root = 1 + Target symmetry = none + Ground state energy = -7239.509212684532 + Excitation energy = 0.471847519783 + Excited state energy = -7239.037365164750 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.307 0.163 12.802 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.32E-01 0.10+100 3.5 + 2 2 0 0.20E-02 0.83E-03 3.5 + 3 3 0 0.73E-03 0.37E-04 3.5 + 4 4 1 0.51E-05 0.90E-06 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7239.509212684532 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.469362076 a.u. 12.7720 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99852 + + Target root = 1 + Target symmetry = none + Ground state energy = -7239.509212684532 + Excitation energy = 0.469362076226 + Excited state energy = -7239.039850608306 + + + Task times cpu: 45.0s wall: 45.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2367.3 + Time prior to 1st pass: 2367.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.2498969449 -7.23D+03 1.46D-02 3.17D+00 2369.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.2544605254 -4.56D-03 4.77D-03 3.29D-03 2372.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.2567150488 -2.25D-03 9.34D-04 7.93D-04 2374.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.2567752488 -6.02D-05 4.23D-04 2.05D-05 2377.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.2567795339 -4.29D-06 1.56D-04 2.37D-06 2379.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7234.2567798387 -3.05D-07 3.55D-05 1.55D-07 2381.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7234.2567799574 -1.19D-07 2.11D-06 5.42D-10 2384.2 + + + Total DFT energy = -7234.256779957414 + One electron energy = -9931.892855193571 + Coulomb energy = 2879.500463029423 + Exchange-Corr. energy = -181.864387793265 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000162819 + + Total iterative time = 16.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.298112D+00 Symmetry=b3u + MO Center= -3.6D-10, 1.6D-19, -1.9D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189125 5 Xe px 10 0.731649 5 Xe px + 7 -0.214625 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.298111D+00 Symmetry=b2u + MO Center= -1.4D-19, 3.1D-10, -1.4D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189125 5 Xe py 11 0.731649 5 Xe py + 8 -0.214625 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.412847D+00 Symmetry=ag + MO Center= -7.2D-18, 8.0D-19, -1.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041063 5 Xe dzz 28 -0.762106 5 Xe dxx + 27 -0.416600 5 Xe dzz 22 0.304970 5 Xe dxx + 31 -0.278956 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.412846D+00 Symmetry=b2g + MO Center= -2.5D-17, -3.6D-27, -2.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866780 5 Xe dxz 24 -0.747025 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.412845D+00 Symmetry=b3g + MO Center= 3.1D-27, 2.0D-17, -2.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866780 5 Xe dyz 26 -0.747025 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.412844D+00 Symmetry=b1g + MO Center= -2.1D-17, 2.0D-17, 3.1D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866780 5 Xe dxy 23 -0.747025 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.412843D+00 Symmetry=ag + MO Center= -9.5D-18, 1.1D-17, -1.6D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041060 5 Xe dyy 28 -0.762113 5 Xe dxx + 25 -0.416599 5 Xe dyy 22 0.304973 5 Xe dxx + 33 -0.278947 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.354975D-01 Symmetry=ag + MO Center= 5.9D-18, -5.3D-18, 5.9D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697097 5 Xe s 4 0.610867 5 Xe s + 6 -0.440504 5 Xe s 3 -0.285379 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.452832D-01 Symmetry=b1u + MO Center= 3.4D-20, -3.4D-20, -1.1D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.944749 5 Xe pz 15 0.561542 5 Xe pz + 12 0.253583 5 Xe pz 21 0.234187 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.452727D-01 Symmetry=b3u + MO Center= -1.1D-11, -3.4D-20, 3.3D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.944771 5 Xe px 13 0.561550 5 Xe px + 10 0.253587 5 Xe px 19 0.234163 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.452622D-01 Symmetry=b2u + MO Center= 3.5D-20, 1.1D-11, 3.4D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.944793 5 Xe py 14 0.561559 5 Xe py + 11 0.253590 5 Xe py 20 0.234139 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.766905D-01 Symmetry=ag + MO Center= -2.3D-09, 7.1D-10, 2.1D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.961551 5 Xe s 5 1.740502 5 Xe s + 34 -1.235534 5 Xe dxx 37 -1.235614 5 Xe dyy + 39 -1.235454 5 Xe dzz 4 0.737645 5 Xe s + 28 0.664622 5 Xe dxx 31 0.664594 5 Xe dyy + 33 0.664649 5 Xe dzz 3 -0.388348 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.164813D-01 Symmetry=b1u + MO Center= 3.4D-21, -4.0D-21, -2.1D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339707 5 Xe pz 18 -1.214595 5 Xe pz + 15 -0.489396 5 Xe pz 12 -0.209483 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.165129D-01 Symmetry=b3u + MO Center= 2.3D-09, -2.8D-20, 3.4D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339711 5 Xe px 16 -1.214578 5 Xe px + 13 -0.489386 5 Xe px 10 -0.209479 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.165445D-01 Symmetry=b2u + MO Center= 1.4D-20, -7.1D-10, 1.4D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339715 5 Xe py 17 -1.214561 5 Xe py + 14 -0.489376 5 Xe py 11 -0.209474 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.076699D-01 Symmetry=ag + MO Center= 1.4D-18, -2.0D-19, 3.2D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013807 5 Xe dzz 34 -0.742048 5 Xe dxx + 33 0.345568 5 Xe dzz 37 -0.271490 5 Xe dyy + 28 -0.253075 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.076714D-01 Symmetry=b2g + MO Center= 5.9D-18, 5.2D-28, 5.9D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817772 5 Xe dxz 30 0.619753 5 Xe dxz + 24 -0.220619 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.076795D-01 Symmetry=b3g + MO Center= -5.4D-28, -5.0D-18, 4.9D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817772 5 Xe dyz 32 0.619753 5 Xe dyz + 26 -0.220619 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.076875D-01 Symmetry=b1g + MO Center= 4.9D-18, -5.0D-18, -5.7D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817772 5 Xe dxy 29 0.619752 5 Xe dxy + 23 -0.220619 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.076890D-01 Symmetry=ag + MO Center= 2.0D-18, -2.8D-18, 3.8D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013654 5 Xe dyy 34 -0.742157 5 Xe dxx + 31 0.345676 5 Xe dyy 39 -0.271767 5 Xe dzz + 28 -0.252951 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.174561D+00 Symmetry=ag + MO Center= 4.5D-19, -4.7D-19, 5.0D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.822135 5 Xe s 34 -2.750374 5 Xe dxx + 37 -2.750380 5 Xe dyy 39 -2.750369 5 Xe dzz + 28 1.528856 5 Xe dxx 31 1.528854 5 Xe dyy + 33 1.528858 5 Xe dzz 5 -1.374695 5 Xe s + 4 1.297704 5 Xe s 2 -0.152929 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.677813 -10.338907 -10.338907 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.677611 -10.338806 -10.338806 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.678015 -10.339007 -10.339007 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.345 0.177 14.203 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 6.8 + 2 2 0 0.74E-02 0.27E-03 6.9 + 3 3 0 0.21E-03 0.95E-05 6.9 + 4 4 1 0.77E-05 0.14E-07 6.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.256779957414 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.472461656 a.u. 12.8563 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.03178 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33531 + + Occ. 27 b2u --- Virt. 28 ag -0.99965 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.256779957414 + Excitation energy = 0.472461656442 + Excited state energy = -7233.784318300971 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.345 0.177 14.203 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.31E-01 0.10+100 6.9 + 2 2 0 0.19E-02 0.11E-02 6.8 + 3 3 0 0.15E-02 0.17E-04 6.8 + 4 4 0 0.15E-03 0.27E-05 6.8 + 5 5 1 0.66E-06 0.51E-08 6.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.256779957414 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.460149147 a.u. 12.5213 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99880 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.256779957414 + Excitation energy = 0.460149147001 + Excited state energy = -7233.796630810412 + + + Task times cpu: 80.7s wall: 80.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2448.0 + Time prior to 1st pass: 2448.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7229.6311615298 -7.23D+03 7.99D-03 3.45D+00 2450.0 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7229.6342409919 -3.08D-03 1.09D-03 3.16D-04 2451.9 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7229.6342732716 -3.23D-05 3.45D-04 4.59D-05 2453.9 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7229.6342786372 -5.37D-06 2.59D-05 2.40D-07 2455.8 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7229.6342786721 -3.50D-08 2.74D-06 8.98D-10 2457.8 + + + Total DFT energy = -7229.634278672131 + One electron energy = -9931.096481225191 + Coulomb energy = 2878.682803372139 + Exchange-Corr. energy = -177.220600819079 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164870 + + Total iterative time = 9.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.547190D+00 Symmetry=b3u + MO Center= -3.6D-11, 5.0D-21, -5.8D-21, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189092 5 Xe px 10 0.730977 5 Xe px + 7 -0.214394 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.547189D+00 Symmetry=b2u + MO Center= -4.1D-21, 3.0D-11, -4.1D-21, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189092 5 Xe py 11 0.730977 5 Xe py + 8 -0.214394 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.539971D+00 Symmetry=ag + MO Center= -1.6D-26, 6.4D-27, 2.6D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040996 5 Xe dzz 28 -0.762060 5 Xe dxx + 27 -0.416063 5 Xe dzz 22 0.304579 5 Xe dxx + 31 -0.278935 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.539971D+00 Symmetry=b2g + MO Center= -8.5D-22, -1.5D-32, -7.9D-22, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866662 5 Xe dxz 24 -0.746063 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.539970D+00 Symmetry=b3g + MO Center= 1.7D-32, 7.2D-22, -6.2D-22, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866662 5 Xe dyz 26 -0.746063 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.539968D+00 Symmetry=b1g + MO Center= -6.2D-22, 6.7D-22, 1.9D-32, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866662 5 Xe dxy 23 -0.746063 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.539968D+00 Symmetry=ag + MO Center= 8.4D-27, 1.5D-26, 3.0D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040995 5 Xe dyy 28 -0.762063 5 Xe dxx + 25 -0.416063 5 Xe dyy 22 0.304580 5 Xe dxx + 33 -0.278933 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-8.102211D-01 Symmetry=ag + MO Center= 1.0D-11, -6.9D-12, 1.1D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694238 5 Xe s 4 0.574185 5 Xe s + 6 -0.474474 5 Xe s 3 -0.282481 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.839547D-01 Symmetry=b1u + MO Center= 3.2D-21, -3.2D-21, -1.4D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.938326 5 Xe pz 15 0.559102 5 Xe pz + 12 0.252235 5 Xe pz 21 0.241257 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.839444D-01 Symmetry=b3u + MO Center= -1.4D-11, -3.1D-21, 3.0D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.938348 5 Xe px 13 0.559110 5 Xe px + 10 0.252239 5 Xe px 19 0.241233 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.839342D-01 Symmetry=b2u + MO Center= 3.3D-21, 1.1D-11, 3.2D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.938369 5 Xe py 14 0.559119 5 Xe py + 11 0.252242 5 Xe py 20 0.241209 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.178494D-01 Symmetry=ag + MO Center= 4.2D-26, -1.4D-26, 5.7D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.040107 5 Xe s 5 1.731287 5 Xe s + 34 -1.273787 5 Xe dxx 37 -1.273854 5 Xe dyy + 39 -1.273720 5 Xe dzz 4 0.745916 5 Xe s + 28 0.678860 5 Xe dxx 31 0.678837 5 Xe dyy + 33 0.678882 5 Xe dzz 3 -0.389228 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.586052D-01 Symmetry=b1u + MO Center= 8.2D-22, -8.3D-22, 3.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338452 5 Xe pz 18 1.219568 5 Xe pz + 15 0.492344 5 Xe pz 12 0.210540 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.586363D-01 Symmetry=b3u + MO Center= 2.9D-12, -8.2D-22, 7.9D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338457 5 Xe px 16 1.219552 5 Xe px + 13 0.492334 5 Xe px 10 0.210535 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.586674D-01 Symmetry=b2u + MO Center= 9.7D-22, -3.3D-12, 9.4D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338461 5 Xe py 17 1.219535 5 Xe py + 14 0.492324 5 Xe py 11 0.210530 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.719769D-01 Symmetry=ag + MO Center= 3.3D-27, 1.8D-27, -4.8D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013799 5 Xe dzz 34 -0.742045 5 Xe dxx + 33 0.345809 5 Xe dzz 37 -0.271517 5 Xe dyy + 28 -0.253236 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.719783D-01 Symmetry=b2g + MO Center= -9.6D-37, -1.6D-39, 6.9D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817768 5 Xe dxz 30 0.620172 5 Xe dxz + 24 -0.220528 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.719863D-01 Symmetry=b3g + MO Center= 1.2D-39, 6.0D-37, -7.9D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817768 5 Xe dyz 32 0.620172 5 Xe dyz + 26 -0.220527 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.719943D-01 Symmetry=b1g + MO Center= -8.8D-37, 7.8D-37, 1.2D-39, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817768 5 Xe dxy 29 0.620172 5 Xe dxy + 23 -0.220527 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.719958D-01 Symmetry=ag + MO Center= -6.6D-27, -6.8D-27, -1.9D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013658 5 Xe dyy 34 -0.742157 5 Xe dxx + 31 0.345903 5 Xe dyy 39 -0.271738 5 Xe dzz + 28 -0.253132 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.252633D+00 Symmetry=ag + MO Center= -1.3D-26, 1.2D-26, -5.4D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.780070 5 Xe s 34 -2.752104 5 Xe dxx + 37 -2.752110 5 Xe dyy 39 -2.752099 5 Xe dzz + 28 1.589109 5 Xe dxx 31 1.589107 5 Xe dyy + 33 1.589111 5 Xe dzz 5 -1.453139 5 Xe s + 4 1.413796 5 Xe s 2 -0.150567 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.818685 -10.409343 -10.409343 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.818485 -10.409242 -10.409242 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.818885 -10.409443 -10.409443 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.384 0.218 16.375 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 6.1 + 2 2 0 0.65E-02 0.64E-03 6.1 + 3 3 0 0.64E-03 0.39E-04 6.1 + 4 4 1 0.90E-04 0.15E-06 6.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7229.634278672131 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.480533497 a.u. 13.0760 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04314 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.34860 + + Occ. 27 b2u --- Virt. 28 ag 0.99943 + + Target root = 1 + Target symmetry = none + Ground state energy = -7229.634278672131 + Excitation energy = 0.480533497358 + Excited state energy = -7229.153745174773 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.384 0.218 16.375 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.44E-01 0.10+100 6.1 + 2 2 0 0.42E-02 0.28E-02 6.1 + 3 3 0 0.41E-02 0.79E-04 6.1 + 4 4 0 0.81E-03 0.22E-04 6.1 + 5 5 1 0.15E-04 0.14E-06 6.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7229.634278672131 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.455970520 a.u. 12.4076 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u 0.05731 + Occ. 27 b2u --- Virt. 28 ag 0.99634 + + Target root = 1 + Target symmetry = none + Ground state energy = -7229.634278672131 + Excitation energy = 0.455970519918 + Excited state energy = -7229.178308152213 + + + Task times cpu: 66.8s wall: 67.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2514.8 + Time prior to 1st pass: 2514.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.0158355925 -7.23D+03 7.29D-03 9.34D-01 2517.0 + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.0178063079 -1.97D-03 1.53D-03 4.77D-04 2519.2 + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.0178707590 -6.45D-05 4.89D-04 1.03D-04 2521.3 + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.0178829641 -1.22D-05 2.31D-05 9.65D-08 2523.5 + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.0178829831 -1.89D-08 2.51D-06 6.90D-10 2525.6 + + + Total DFT energy = -7234.017882983058 + One electron energy = -9931.503218130791 + Coulomb energy = 2879.113516641191 + Exchange-Corr. energy = -181.628181493460 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164142 + + Total iterative time = 10.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.566152D+00 Symmetry=b3u + MO Center= -1.4D-10, 3.6D-20, -4.2D-20, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189542 5 Xe px 10 0.730680 5 Xe px + 7 -0.214168 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.566150D+00 Symmetry=b2u + MO Center= -3.2D-20, 1.2D-10, -3.2D-20, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189542 5 Xe py 11 0.730680 5 Xe py + 8 -0.214168 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.553975D+00 Symmetry=ag + MO Center= -6.3D-26, 2.5D-26, 1.1D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041175 5 Xe dzz 28 -0.762196 5 Xe dxx + 27 -0.415882 5 Xe dzz 22 0.304448 5 Xe dxx + 31 -0.278979 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.553975D+00 Symmetry=b2g + MO Center= -2.7D-21, -1.7D-31, -2.5D-21, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866986 5 Xe dxz 24 -0.745739 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.553974D+00 Symmetry=b3g + MO Center= 1.5D-31, 2.3D-21, -2.0D-21, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866986 5 Xe dyz 26 -0.745739 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.553972D+00 Symmetry=b1g + MO Center= -2.0D-21, 2.1D-21, 1.6D-31, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866986 5 Xe dxy 23 -0.745739 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.553972D+00 Symmetry=ag + MO Center= 3.1D-26, 5.1D-26, 1.1D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041177 5 Xe dyy 28 -0.762191 5 Xe dxx + 25 -0.415882 5 Xe dyy 22 0.304446 5 Xe dxx + 33 -0.278986 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-8.192638D-01 Symmetry=ag + MO Center= -1.3D-11, 1.2D-11, -1.2D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697586 5 Xe s 4 0.573126 5 Xe s + 6 -0.472274 5 Xe s 3 -0.281428 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.921910D-01 Symmetry=b1u + MO Center= 5.9D-21, -5.7D-21, 7.7D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.939883 5 Xe pz 15 0.559164 5 Xe pz + 12 0.252014 5 Xe pz 21 0.239546 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.921808D-01 Symmetry=b3u + MO Center= 8.5D-12, -5.5D-21, 5.5D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.939905 5 Xe px 13 0.559173 5 Xe px + 10 0.252017 5 Xe px 19 0.239522 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.921706D-01 Symmetry=b2u + MO Center= 5.9D-21, -7.8D-12, 5.7D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.939926 5 Xe py 14 0.559181 5 Xe py + 11 0.252021 5 Xe py 20 0.239498 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.089818D-01 Symmetry=ag + MO Center= 1.2D-26, -7.0D-26, 1.5D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.052693 5 Xe s 5 1.725427 5 Xe s + 34 -1.279745 5 Xe dxx 37 -1.279811 5 Xe dyy + 39 -1.279679 5 Xe dzz 4 0.753207 5 Xe s + 28 0.684956 5 Xe dxx 31 0.684934 5 Xe dyy + 33 0.684979 5 Xe dzz 3 -0.388046 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.488928D-01 Symmetry=b1u + MO Center= 1.2D-21, -1.2D-21, 2.6D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338759 5 Xe pz 18 1.218367 5 Xe pz + 15 0.491239 5 Xe pz 12 0.209862 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.489237D-01 Symmetry=b3u + MO Center= 2.5D-12, -1.2D-21, 1.2D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338764 5 Xe px 16 1.218350 5 Xe px + 13 0.491230 5 Xe px 10 0.209857 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.489547D-01 Symmetry=b2u + MO Center= 1.4D-21, -3.0D-12, 1.4D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338768 5 Xe py 17 1.218333 5 Xe py + 14 0.491220 5 Xe py 11 0.209853 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.646126D-01 Symmetry=ag + MO Center= 2.4D-27, -1.9D-27, 3.3D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013805 5 Xe dzz 34 -0.742052 5 Xe dxx + 33 0.345283 5 Xe dzz 37 -0.271517 5 Xe dyy + 28 -0.252851 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.646140D-01 Symmetry=b2g + MO Center= 7.6D-36, 3.8D-40, 6.7D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817780 5 Xe dxz 30 0.619228 5 Xe dxz + 24 -0.220031 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.646221D-01 Symmetry=b3g + MO Center= -1.2D-38, -4.9D-37, 3.0D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817780 5 Xe dyz 32 0.619228 5 Xe dyz + 26 -0.220031 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.646301D-01 Symmetry=b1g + MO Center= 4.2D-38, 4.9D-36, -1.4D-40, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817780 5 Xe dxy 29 0.619227 5 Xe dxy + 23 -0.220031 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.646315D-01 Symmetry=ag + MO Center= -2.8D-28, 2.5D-27, -1.3D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013665 5 Xe dyy 34 -0.742160 5 Xe dxx + 31 0.345376 5 Xe dyy 39 -0.271742 5 Xe dzz + 28 -0.252746 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.244512D+00 Symmetry=ag + MO Center= -3.9D-26, 6.6D-26, -5.8D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.769674 5 Xe s 34 -2.749238 5 Xe dxx + 37 -2.749244 5 Xe dyy 39 -2.749232 5 Xe dzz + 28 1.586035 5 Xe dxx 31 1.586033 5 Xe dyy + 33 1.586037 5 Xe dzz 5 -1.454482 5 Xe s + 4 1.410025 5 Xe s 2 -0.150426 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.784452 -10.392226 -10.392226 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.784254 -10.392127 -10.392127 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.784651 -10.392326 -10.392326 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.392 0.209 16.358 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.26E-01 0.10+100 6.5 + 2 2 0 0.66E-02 0.67E-03 6.5 + 3 3 0 0.58E-03 0.39E-04 6.5 + 4 4 1 0.85E-04 0.12E-06 6.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.017882983058 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.481844967 a.u. 13.1117 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03938 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.34703 + + Occ. 27 b2u --- Virt. 28 ag 0.99941 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.017882983058 + Excitation energy = 0.481844966965 + Excited state energy = -7233.536038016094 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.392 0.209 16.358 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.44E-01 0.10+100 6.5 + 2 2 0 0.35E-02 0.26E-02 6.5 + 3 3 0 0.26E-02 0.34E-04 6.8 + 4 4 0 0.80E-03 0.13E-04 6.8 + 5 5 1 0.14E-04 0.14E-06 6.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.017882983058 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.458741829 a.u. 12.4830 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u -0.05501 + Occ. 27 b2u --- Virt. 28 ag -0.99727 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.017882983058 + Excitation energy = 0.458741828795 + Excited state energy = -7233.559141154264 + + + Task times cpu: 72.4s wall: 72.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2587.4 + Time prior to 1st pass: 2587.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.4553835032 -7.23D+03 1.00D-02 1.18D+00 2589.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.4579828612 -2.60D-03 2.34D-03 1.15D-03 2592.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.4581161510 -1.33D-04 7.52D-04 2.50D-04 2594.5 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.4581452720 -2.91D-05 2.02D-05 9.36D-08 2596.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.4581452860 -1.40D-08 1.79D-06 3.41D-10 2599.2 + + + Total DFT energy = -7234.458145285991 + One electron energy = -9932.023588311647 + Coulomb energy = 2879.647090200075 + Exchange-Corr. energy = -182.081647174418 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000161560 + + Total iterative time = 11.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.506441D+00 Symmetry=b3u + MO Center= 4.3D-15, 4.9D-26, -5.7D-26, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189718 5 Xe px 10 0.730884 5 Xe px + 7 -0.214241 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.506440D+00 Symmetry=b2u + MO Center= -4.3D-26, -3.8D-15, -4.3D-26, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189718 5 Xe py 11 0.730884 5 Xe py + 8 -0.214241 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.523765D+00 Symmetry=ag + MO Center= 2.0D-30, -1.6D-32, -7.1D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041223 5 Xe dzz 28 -0.762224 5 Xe dxx + 27 -0.416061 5 Xe dzz 22 0.304576 5 Xe dxx + 31 -0.278999 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.523765D+00 Symmetry=b2g + MO Center= -7.9D-26, -9.0D-40, -7.8D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.867069 5 Xe dxz 24 -0.746059 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.523764D+00 Symmetry=b3g + MO Center= 7.3D-40, 6.7D-26, -5.9D-26, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867069 5 Xe dyz 26 -0.746059 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.523762D+00 Symmetry=b1g + MO Center= -5.9D-26, 6.7D-26, 7.5D-40, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.867069 5 Xe dxy 23 -0.746059 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.523762D+00 Symmetry=ag + MO Center= -3.0D-30, -5.7D-30, -6.4D-31, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041221 5 Xe dyy 28 -0.762231 5 Xe dxx + 25 -0.416060 5 Xe dyy 22 0.304578 5 Xe dxx + 33 -0.278991 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-8.035702D-01 Symmetry=ag + MO Center= -5.1D-09, 5.0D-09, -5.1D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694823 5 Xe s 4 0.582942 5 Xe s + 6 -0.445695 5 Xe s 3 -0.281969 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.867788D-01 Symmetry=b1u + MO Center= -8.2D-18, 6.8D-18, 5.1D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.947078 5 Xe pz 15 0.561805 5 Xe pz + 12 0.253163 5 Xe pz 21 0.231617 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.867686D-01 Symmetry=b3u + MO Center= 5.1D-09, 6.8D-18, -8.3D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.947099 5 Xe px 13 0.561814 5 Xe px + 10 0.253166 5 Xe px 19 0.231593 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.867584D-01 Symmetry=b2u + MO Center= -6.6D-18, -5.0D-09, -6.7D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.947120 5 Xe py 14 0.561822 5 Xe py + 11 0.253170 5 Xe py 20 0.231570 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 2.058902D-01 Symmetry=ag + MO Center= -2.1D-09, 7.1D-10, 3.9D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.988485 5 Xe s 5 1.744067 5 Xe s + 34 -1.248343 5 Xe dxx 37 -1.248422 5 Xe dyy + 39 -1.248265 5 Xe dzz 4 0.726115 5 Xe s + 28 0.661936 5 Xe dxx 31 0.661909 5 Xe dyy + 33 0.661962 5 Xe dzz 3 -0.388113 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.454518D-01 Symmetry=b1u + MO Center= 3.0D-20, -2.5D-20, -3.9D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340154 5 Xe pz 18 -1.212780 5 Xe pz + 15 -0.487771 5 Xe pz 12 -0.208329 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.454832D-01 Symmetry=b3u + MO Center= 2.1D-09, -4.7D-21, 7.4D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340158 5 Xe px 16 -1.212763 5 Xe px + 13 -0.487761 5 Xe px 10 -0.208325 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.455145D-01 Symmetry=b2u + MO Center= -8.6D-20, -7.2D-10, -8.6D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340162 5 Xe py 17 -1.212747 5 Xe py + 14 -0.487751 5 Xe py 11 -0.208320 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.405649D-01 Symmetry=ag + MO Center= -3.1D-25, 1.7D-25, -1.0D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013812 5 Xe dzz 34 -0.742054 5 Xe dxx + 33 0.345126 5 Xe dzz 37 -0.271492 5 Xe dyy + 28 -0.252750 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.405664D-01 Symmetry=b2g + MO Center= -5.7D-33, 2.0D-36, -2.2D-33, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817783 5 Xe dxz 30 0.618958 5 Xe dxz + 24 -0.220001 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.405745D-01 Symmetry=b3g + MO Center= -4.4D-38, 2.9D-33, -2.0D-33, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817783 5 Xe dyz 32 0.618958 5 Xe dyz + 26 -0.220001 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.405825D-01 Symmetry=b1g + MO Center= -2.0D-33, 2.7D-33, -1.6D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817783 5 Xe dxy 29 0.618957 5 Xe dxy + 23 -0.220001 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.405840D-01 Symmetry=ag + MO Center= -2.4D-25, 8.3D-25, -1.4D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013661 5 Xe dyy 34 -0.742159 5 Xe dxx + 31 0.345232 5 Xe dyy 39 -0.271768 5 Xe dzz + 28 -0.252627 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.224933D+00 Symmetry=ag + MO Center= 6.1D-24, -9.9D-25, 2.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.817031 5 Xe s 34 -2.757591 5 Xe dxx + 37 -2.757596 5 Xe dyy 39 -2.757585 5 Xe dzz + 28 1.575201 5 Xe dxx 31 1.575199 5 Xe dyy + 33 1.575203 5 Xe dzz 5 -1.424537 5 Xe s + 4 1.383309 5 Xe s 2 -0.151351 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.661573 -10.330787 -10.330787 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.661378 -10.330689 -10.330689 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.661769 -10.330884 -10.330884 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.387 0.206 16.127 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 6.8 + 2 2 0 0.66E-02 0.49E-03 6.7 + 3 3 0 0.75E-03 0.41E-04 6.7 + 4 4 1 0.79E-04 0.19E-06 6.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.458145285991 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.485592665 a.u. 13.2137 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04067 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.35060 + + Occ. 27 b2u --- Virt. 28 ag 0.99955 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.458145285991 + Excitation energy = 0.485592664732 + Excited state energy = -7233.972552621259 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.387 0.206 16.127 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.40E-01 0.10+100 6.7 + 2 2 0 0.49E-02 0.25E-02 6.7 + 3 3 0 0.53E-02 0.19E-03 6.7 + 4 4 0 0.65E-03 0.26E-04 6.7 + 5 5 1 0.96E-05 0.92E-07 6.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.458145285991 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.464461976 a.u. 12.6387 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 24 ag --- Virt. 31 b2u -0.05288 + Occ. 27 b2u --- Virt. 28 ag 0.99449 + Occ. 27 b2u --- Virt. 36 ag 0.05179 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.458145285991 + Excitation energy = 0.464461975722 + Excited state energy = -7233.993683310269 + + + Task times cpu: 74.4s wall: 74.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2661.6 + Time prior to 1st pass: 2661.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.3929982153 -7.23D+03 1.53D-02 3.83D+00 2663.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.3991568022 -6.16D-03 4.87D-03 2.94D-03 2665.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.3993309505 -1.74D-04 2.14D-03 1.51D-03 2667.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.3995740518 -2.43D-04 4.34D-05 3.39D-07 2669.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.3995740907 -3.89D-08 7.28D-06 1.20D-08 2671.3 + + + Total DFT energy = -7233.399574090745 + One electron energy = -9931.467333005319 + Coulomb energy = 2879.056600491789 + Exchange-Corr. energy = -180.988841577215 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164571 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.089795D+00 Symmetry=b3u + MO Center= -4.7D-10, 2.7D-19, -3.2D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188737 5 Xe px 10 0.732146 5 Xe px + 7 -0.214847 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.089793D+00 Symmetry=b2u + MO Center= -2.4D-19, 4.1D-10, -2.4D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188738 5 Xe py 11 0.732146 5 Xe py + 8 -0.214847 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.295967D+00 Symmetry=ag + MO Center= -1.4D-24, 4.5D-25, 1.9D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040780 5 Xe dzz 28 -0.761901 5 Xe dxx + 27 -0.417428 5 Xe dzz 22 0.305577 5 Xe dxx + 31 -0.278879 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.295967D+00 Symmetry=b2g + MO Center= -2.6D-20, -4.3D-30, -2.5D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866274 5 Xe dxz 24 -0.748511 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.295965D+00 Symmetry=b3g + MO Center= 3.8D-30, 2.2D-20, -1.9D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866274 5 Xe dyz 26 -0.748511 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.295964D+00 Symmetry=b1g + MO Center= -1.9D-20, 2.1D-20, 3.9D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866275 5 Xe dxy 23 -0.748511 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.295964D+00 Symmetry=ag + MO Center= 6.8D-25, 8.3D-25, 2.5D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040778 5 Xe dyy 28 -0.761906 5 Xe dxx + 25 -0.417427 5 Xe dyy 22 0.305579 5 Xe dxx + 33 -0.278873 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.650744D-01 Symmetry=ag + MO Center= -1.3D-10, 1.2D-10, -1.3D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699013 5 Xe s 4 0.627647 5 Xe s + 6 -0.430154 5 Xe s 3 -0.288156 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.046460D-01 Symmetry=b1u + MO Center= 5.3D-20, -5.4D-20, 1.1D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940331 5 Xe pz 15 0.560145 5 Xe pz + 12 0.253332 5 Xe pz 21 0.239051 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.046352D-01 Symmetry=b3u + MO Center= 1.1D-10, -5.4D-20, 5.1D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.940354 5 Xe px 13 0.560154 5 Xe px + 10 0.253336 5 Xe px 19 0.239027 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.046244D-01 Symmetry=b2u + MO Center= 5.6D-20, -1.1D-10, 5.5D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.940376 5 Xe py 14 0.560163 5 Xe py + 11 0.253339 5 Xe py 20 0.239002 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.484487D-01 Symmetry=ag + MO Center= -2.9D-09, 1.1D-09, 2.0D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.900082 5 Xe s 5 1.751690 5 Xe s + 34 -1.205980 5 Xe dxx 37 -1.206068 5 Xe dyy + 39 -1.205891 5 Xe dzz 4 0.725187 5 Xe s + 28 0.649734 5 Xe dxx 31 0.649704 5 Xe dyy + 33 0.649764 5 Xe dzz 3 -0.388935 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.868112D-01 Symmetry=b1u + MO Center= 6.2D-21, -7.0D-21, -1.9D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338848 5 Xe pz 18 1.218018 5 Xe pz + 15 0.491851 5 Xe pz 12 0.210884 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.868430D-01 Symmetry=b3u + MO Center= 2.9D-09, -4.7D-20, 5.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338852 5 Xe px 16 1.218000 5 Xe px + 13 0.491840 5 Xe px 10 0.210879 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.868747D-01 Symmetry=b2u + MO Center= 2.6D-20, -1.1D-09, 2.6D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338856 5 Xe py 17 1.217983 5 Xe py + 14 0.491830 5 Xe py 11 0.210874 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.673145D-01 Symmetry=ag + MO Center= -8.0D-26, -1.7D-26, -3.1D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013801 5 Xe dzz 34 -0.742041 5 Xe dxx + 33 0.346345 5 Xe dzz 37 -0.271473 5 Xe dyy + 28 -0.253652 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.673160D-01 Symmetry=b2g + MO Center= 2.1D-35, 2.0D-36, -2.5D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817754 5 Xe dxz 30 0.621153 5 Xe dxz + 24 -0.221605 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.673241D-01 Symmetry=b3g + MO Center= 1.6D-36, -5.5D-35, 1.5D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817754 5 Xe dyz 32 0.621153 5 Xe dyz + 26 -0.221605 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.673322D-01 Symmetry=b1g + MO Center= 4.3D-35, 1.7D-34, -1.6D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817754 5 Xe dxy 29 0.621152 5 Xe dxy + 23 -0.221604 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.673337D-01 Symmetry=ag + MO Center= 1.1D-25, -9.7D-26, -6.1D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013640 5 Xe dyy 34 -0.742149 5 Xe dxx + 31 0.346461 5 Xe dyy 39 -0.271779 5 Xe dzz + 28 -0.253517 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.119920D+00 Symmetry=ag + MO Center= 2.0D-24, 1.6D-24, 8.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.859349 5 Xe s 34 -2.753382 5 Xe dxx + 37 -2.753388 5 Xe dyy 39 -2.753376 5 Xe dzz + 28 1.500544 5 Xe dxx 31 1.500542 5 Xe dyy + 33 1.500547 5 Xe dzz 5 -1.328545 5 Xe s + 4 1.241317 5 Xe s 2 -0.154111 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.738480 -10.369240 -10.369240 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.738270 -10.369135 -10.369135 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.738689 -10.369345 -10.369345 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.305 0.148 12.329 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.4 + 2 2 0 0.12E-01 0.44E-03 3.4 + 3 3 0 0.14E-03 0.14E-03 3.4 + 4 4 1 0.18E-05 0.72E-08 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.399574090745 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.461392158 a.u. 12.5551 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.03252 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32792 + + Occ. 27 b2u --- Virt. 28 ag -0.99925 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.399574090745 + Excitation energy = 0.461392157586 + Excited state energy = -7232.938181933158 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.305 0.148 12.329 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 3.4 + 2 2 0 0.34E-02 0.59E-03 3.4 + 3 3 1 0.70E-04 0.30E-04 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.399574090745 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.441840024 a.u. 12.0231 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99733 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.399574090745 + Excitation energy = 0.441840023713 + Excited state energy = -7232.957734067032 + + + Task times cpu: 35.4s wall: 35.7s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2697.1 + Time prior to 1st pass: 2697.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.6206441956 -7.23D+03 1.55D-02 3.44D+00 2699.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.6263921751 -5.75D-03 4.98D-03 2.97D-03 2700.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.6265792943 -1.87D-04 2.17D-03 1.56D-03 2702.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.6268286502 -2.49D-04 4.66D-05 3.58D-07 2704.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.6268287082 -5.80D-08 7.08D-06 1.15D-08 2706.7 + + + Total DFT energy = -7233.626828708242 + One electron energy = -9931.539231151981 + Coulomb energy = 2879.132140303367 + Exchange-Corr. energy = -181.219737859628 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164039 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.089185D+00 Symmetry=b3u + MO Center= -5.0D-12, 3.9D-23, -4.6D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188884 5 Xe px 10 0.732123 5 Xe px + 7 -0.214830 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.089183D+00 Symmetry=b2u + MO Center= -3.5D-23, 4.4D-12, -3.5D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188884 5 Xe py 11 0.732123 5 Xe py + 8 -0.214830 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.294248D+00 Symmetry=ag + MO Center= -7.3D-28, 1.1D-18, 1.0D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040831 5 Xe dzz 28 -0.761931 5 Xe dxx + 27 -0.417389 5 Xe dzz 22 0.305546 5 Xe dxx + 31 -0.278900 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.294248D+00 Symmetry=b2g + MO Center= -1.4D-23, -1.4D-28, -1.3D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866362 5 Xe dxz 24 -0.748439 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.294246D+00 Symmetry=b3g + MO Center= 3.4D-35, 1.3D-23, -2.7D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866362 5 Xe dyz 26 -0.748439 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.294245D+00 Symmetry=b1g + MO Center= -2.7D-17, 1.1D-23, 3.4D-35, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866362 5 Xe dxy 23 -0.748439 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.294245D+00 Symmetry=ag + MO Center= 5.0D-28, 1.5D-17, -1.7D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040825 5 Xe dyy 28 -0.761947 5 Xe dxx + 25 -0.417387 5 Xe dyy 22 0.305552 5 Xe dxx + 33 -0.278878 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.631367D-01 Symmetry=ag + MO Center= -1.6D-10, 1.5D-10, -1.6D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.698202 5 Xe s 4 0.625425 5 Xe s + 6 -0.421568 5 Xe s 3 -0.287621 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.032208D-01 Symmetry=b1u + MO Center= -8.1D-21, 6.7D-21, 1.6D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.941489 5 Xe pz 15 0.560428 5 Xe pz + 12 0.253392 5 Xe pz 21 0.237778 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.032100D-01 Symmetry=b3u + MO Center= 1.6D-10, 6.5D-21, -7.9D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.941512 5 Xe px 13 0.560437 5 Xe px + 10 0.253396 5 Xe px 19 0.237753 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.031992D-01 Symmetry=b2u + MO Center= -6.3D-21, -1.5D-10, -6.3D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.941534 5 Xe py 14 0.560446 5 Xe py + 11 0.253400 5 Xe py 20 0.237728 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.537581D-01 Symmetry=ag + MO Center= -4.2D-09, 1.7D-09, 2.7D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.898104 5 Xe s 5 1.752259 5 Xe s + 34 -1.205062 5 Xe dxx 37 -1.205155 5 Xe dyy + 39 -1.204969 5 Xe dzz 4 0.724562 5 Xe s + 28 0.649147 5 Xe dxx 31 0.649116 5 Xe dyy + 33 0.649179 5 Xe dzz 3 -0.388889 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.897484D-01 Symmetry=b1u + MO Center= -5.1D-21, 3.9D-21, -2.7D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339074 5 Xe pz 18 -1.217122 5 Xe pz + 15 -0.491184 5 Xe pz 12 -0.210539 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.897801D-01 Symmetry=b3u + MO Center= 4.2D-09, -6.1D-20, 8.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339079 5 Xe px 16 -1.217105 5 Xe px + 13 -0.491174 5 Xe px 10 -0.210534 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.898118D-01 Symmetry=b2u + MO Center= 2.5D-20, -1.7D-09, 2.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339083 5 Xe py 17 -1.217088 5 Xe py + 14 -0.491164 5 Xe py 11 -0.210529 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.674707D-01 Symmetry=ag + MO Center= 4.6D-25, -2.8D-19, 1.9D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013804 5 Xe dzz 34 -0.742046 5 Xe dxx + 33 0.346199 5 Xe dzz 37 -0.271456 5 Xe dyy + 28 -0.253554 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.674722D-01 Symmetry=b2g + MO Center= 3.1D-36, -3.5D-28, -8.4D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817757 5 Xe dxz 30 0.620898 5 Xe dxz + 24 -0.221474 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.674803D-01 Symmetry=b3g + MO Center= -3.3D-38, -4.2D-28, 6.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817757 5 Xe dyz 32 0.620898 5 Xe dyz + 26 -0.221474 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.674884D-01 Symmetry=b1g + MO Center= 6.4D-18, -3.8D-28, 3.5D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817757 5 Xe dxy 29 0.620897 5 Xe dxy + 23 -0.221474 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.674899D-01 Symmetry=ag + MO Center= -4.0D-27, -3.8D-18, -4.7D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013640 5 Xe dyy 34 -0.742146 5 Xe dxx + 31 0.346323 5 Xe dyy 39 -0.271796 5 Xe dzz + 28 -0.253407 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.122242D+00 Symmetry=ag + MO Center= 2.1D-23, -6.1D-19, -4.5D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.862328 5 Xe s 34 -2.754184 5 Xe dxx + 37 -2.754190 5 Xe dyy 39 -2.754179 5 Xe dzz + 28 1.502238 5 Xe dxx 31 1.502236 5 Xe dyy + 33 1.502241 5 Xe dzz 5 -1.330270 5 Xe s + 4 1.243370 5 Xe s 2 -0.154193 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.721393 -10.360696 -10.360696 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.721184 -10.360592 -10.360592 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.721602 -10.360801 -10.360801 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.303 0.154 12.434 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.4 + 2 2 0 0.12E-01 0.37E-03 3.4 + 3 3 0 0.14E-03 0.12E-03 3.4 + 4 4 1 0.18E-05 0.72E-08 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.626828708242 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.463940570 a.u. 12.6245 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.03601 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33197 + + Occ. 27 b2u --- Virt. 28 ag -0.99938 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.626828708242 + Excitation energy = 0.463940570433 + Excited state energy = -7233.162888137809 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.303 0.154 12.434 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.16E-01 0.10+100 3.6 + 2 2 0 0.42E-02 0.77E-03 3.6 + 3 3 1 0.10E-03 0.46E-04 3.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.626828708242 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.444117488 a.u. 12.0851 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99619 + Occ. 27 b2u --- Virt. 36 ag 0.05132 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.626828708242 + Excitation energy = 0.444117488170 + Excited state energy = -7233.182711220072 + + + Task times cpu: 36.1s wall: 36.2s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2733.3 + Time prior to 1st pass: 2733.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.7088087280 -7.23D+03 1.52D-02 3.29D+00 2735.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.7143885243 -5.58D-03 4.81D-03 2.74D-03 2737.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.7145502382 -1.62D-04 2.12D-03 1.46D-03 2739.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.7147869768 -2.37D-04 4.14D-05 2.96D-07 2741.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.7147870156 -3.88D-08 7.12D-06 1.15D-08 2743.3 + + + Total DFT energy = -7233.714787015596 + One electron energy = -9931.475800119500 + Coulomb energy = 2879.067582289958 + Exchange-Corr. energy = -181.306569186053 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164354 + + Total iterative time = 10.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.090676D+00 Symmetry=b3u + MO Center= 2.0D-13, 7.2D-24, -8.4D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.188954 5 Xe px 10 0.732118 5 Xe px + 7 -0.214824 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.090675D+00 Symmetry=b2u + MO Center= -6.6D-24, -1.8D-13, -7.0D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.188954 5 Xe py 11 0.732118 5 Xe py + 8 -0.214824 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.295254D+00 Symmetry=ag + MO Center= -1.6D-28, 1.0D-28, 4.5D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.040865 5 Xe dzz 28 -0.761963 5 Xe dxx + 27 -0.417377 5 Xe dzz 22 0.305540 5 Xe dxx + 31 -0.278901 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.295254D+00 Symmetry=b2g + MO Center= -1.2D-23, -5.1D-36, -1.0D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866426 5 Xe dxz 24 -0.748419 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.295252D+00 Symmetry=b3g + MO Center= 4.4D-36, 1.1D-23, -9.5D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866426 5 Xe dyz 26 -0.748419 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.295251D+00 Symmetry=b1g + MO Center= -8.9D-24, 8.8D-24, 4.3D-36, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866426 5 Xe dxy 23 -0.748419 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.295251D+00 Symmetry=ag + MO Center= 3.1D-28, 3.7D-28, 1.6D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.040863 5 Xe dyy 28 -0.761968 5 Xe dxx + 25 -0.417376 5 Xe dyy 22 0.305542 5 Xe dxx + 33 -0.278896 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.632718D-01 Symmetry=ag + MO Center= -1.7D-10, 1.6D-10, -1.7D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699371 5 Xe s 4 0.622973 5 Xe s + 6 -0.420606 5 Xe s 3 -0.287486 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.034528D-01 Symmetry=b1u + MO Center= -9.2D-21, 7.7D-21, 1.7D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940378 5 Xe pz 15 0.559891 5 Xe pz + 12 0.253134 5 Xe pz 21 0.239000 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.034420D-01 Symmetry=b3u + MO Center= 1.7D-10, 7.5D-21, -9.1D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.940400 5 Xe px 13 0.559900 5 Xe px + 10 0.253138 5 Xe px 19 0.238975 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.034311D-01 Symmetry=b2u + MO Center= -7.2D-21, -1.6D-10, -7.2D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.940423 5 Xe py 14 0.559908 5 Xe py + 11 0.253142 5 Xe py 20 0.238950 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.522524D-01 Symmetry=ag + MO Center= -3.7D-09, 2.2D-09, -1.3D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.921142 5 Xe s 5 1.743985 5 Xe s + 34 -1.216237 5 Xe dxx 37 -1.216329 5 Xe dyy + 39 -1.216146 5 Xe dzz 4 0.737337 5 Xe s + 28 0.659154 5 Xe dxx 31 0.659123 5 Xe dyy + 33 0.659185 5 Xe dzz 3 -0.388802 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.861693D-01 Symmetry=b1u + MO Center= 2.9D-21, -2.3D-21, 1.3D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338857 5 Xe pz 18 1.217981 5 Xe pz + 15 0.491632 5 Xe pz 12 0.210722 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.862008D-01 Symmetry=b3u + MO Center= 3.7D-09, -6.2D-20, 7.9D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338861 5 Xe px 16 1.217964 5 Xe px + 13 0.491622 5 Xe px 10 0.210717 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.862323D-01 Symmetry=b2u + MO Center= 3.7D-20, -2.2D-09, 3.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338865 5 Xe py 17 1.217946 5 Xe py + 14 0.491611 5 Xe py 11 0.210713 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.673989D-01 Symmetry=ag + MO Center= 8.8D-26, -4.9D-26, -1.1D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013808 5 Xe dzz 34 -0.742040 5 Xe dxx + 33 0.346094 5 Xe dzz 37 -0.271467 5 Xe dyy + 28 -0.253474 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.674004D-01 Symmetry=b2g + MO Center= 5.5D-35, -5.1D-36, 1.5D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817759 5 Xe dxz 30 0.620708 5 Xe dxz + 24 -0.221386 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.674085D-01 Symmetry=b3g + MO Center= -4.0D-36, -4.8D-35, 1.2D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817759 5 Xe dyz 32 0.620708 5 Xe dyz + 26 -0.221386 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.674167D-01 Symmetry=b1g + MO Center= 1.6D-34, -7.2D-35, -8.1D-38, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817759 5 Xe dxy 29 0.620708 5 Xe dxy + 23 -0.221386 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.674181D-01 Symmetry=ag + MO Center= -2.4D-25, -2.0D-25, 2.5D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013639 5 Xe dyy 34 -0.742154 5 Xe dxx + 31 0.346216 5 Xe dyy 39 -0.271786 5 Xe dzz + 28 -0.253332 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.119668D+00 Symmetry=ag + MO Center= -2.7D-24, 3.2D-24, 3.3D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.846281 5 Xe s 34 -2.750790 5 Xe dxx + 37 -2.750797 5 Xe dyy 39 -2.750784 5 Xe dzz + 28 1.503097 5 Xe dxx 31 1.503095 5 Xe dyy + 33 1.503099 5 Xe dzz 5 -1.338940 5 Xe s + 4 1.246575 5 Xe s 2 -0.154075 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.738996 -10.369498 -10.369498 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.738786 -10.369393 -10.369393 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.739206 -10.369603 -10.369603 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.303 0.152 12.400 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 3.6 + 2 2 0 0.12E-01 0.35E-03 3.6 + 3 3 0 0.12E-03 0.11E-03 3.5 + 4 4 1 0.15E-05 0.37E-08 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.714787015596 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.464152057 a.u. 12.6302 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03897 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33402 + + Occ. 27 b2u --- Virt. 28 ag 0.99938 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.714787015596 + Excitation energy = 0.464152056902 + Excited state energy = -7233.250634958694 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.303 0.152 12.400 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 3.4 + 2 2 0 0.49E-02 0.87E-03 3.4 + 3 3 0 0.12E-03 0.53E-04 3.4 + 4 4 1 0.22E-06 0.35E-08 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.714787015596 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.444294191 a.u. 12.0899 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99572 + Occ. 27 b2u --- Virt. 36 ag 0.05458 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.714787015596 + Excitation energy = 0.444294190854 + Excited state energy = -7233.270492824742 + + + Task times cpu: 39.9s wall: 40.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2773.1 + Time prior to 1st pass: 2773.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7238.6121916045 -7.24D+03 2.82D-02 6.36D+00 2775.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7238.6190210037 -6.83D-03 1.44D-02 2.28D-02 2778.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7238.6261323577 -7.11D-03 4.24D-03 8.31D-03 2780.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7238.6269734024 -8.41D-04 1.17D-03 5.34D-05 2782.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7238.6269770923 -3.69D-06 6.54D-04 4.50D-05 2785.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7238.6269889240 -1.18D-05 8.64D-05 9.27D-07 2787.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7238.6269894335 -5.09D-07 4.04D-06 9.13D-10 2789.9 + + + Total DFT energy = -7238.626989433499 + One electron energy = -9934.118456267825 + Coulomb energy = 2881.797098094899 + Exchange-Corr. energy = -186.305631260574 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000159474 + + Total iterative time = 16.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.149722D+00 Symmetry=b3u + MO Center= -4.1D-12, 3.1D-23, -3.6D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191707 5 Xe px 10 0.731728 5 Xe px + 7 -0.214361 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.149720D+00 Symmetry=b2u + MO Center= -2.7D-23, 3.6D-12, -2.8D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191708 5 Xe py 11 0.731728 5 Xe py + 8 -0.214361 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.348988D+00 Symmetry=ag + MO Center= -9.2D-18, 9.4D-19, -1.5D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042760 5 Xe dzz 28 -0.763327 5 Xe dxx + 27 -0.415981 5 Xe dzz 22 0.304509 5 Xe dxx + 31 -0.279432 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.348988D+00 Symmetry=b2g + MO Center= -2.8D-17, -1.5D-28, -2.8D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.869813 5 Xe dxz 24 -0.745911 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.348987D+00 Symmetry=b3g + MO Center= 1.3D-28, 2.3D-17, -2.3D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.869813 5 Xe dyz 26 -0.745911 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.348985D+00 Symmetry=b1g + MO Center= -2.4D-17, 2.3D-17, 1.3D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.869813 5 Xe dxy 23 -0.745911 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.348985D+00 Symmetry=ag + MO Center= -1.2D-17, 1.3D-17, -1.8D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042745 5 Xe dyy 28 -0.763368 5 Xe dxx + 25 -0.415975 5 Xe dyy 22 0.304525 5 Xe dxx + 33 -0.279377 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.672527D-01 Symmetry=ag + MO Center= -1.5D-10, 1.5D-10, -1.6D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.698127 5 Xe s 4 0.662700 5 Xe s + 6 -0.409403 5 Xe s 3 -0.288144 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.045653D-01 Symmetry=b1u + MO Center= -6.7D-21, 5.5D-21, 1.6D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.954936 5 Xe pz 15 0.562211 5 Xe pz + 12 0.253065 5 Xe pz 21 0.222892 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.045547D-01 Symmetry=b3u + MO Center= 1.5D-10, 5.2D-21, -6.5D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.954957 5 Xe px 13 0.562219 5 Xe px + 10 0.253069 5 Xe px 19 0.222868 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.045441D-01 Symmetry=b2u + MO Center= -5.3D-21, -1.5D-10, -5.3D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.954979 5 Xe py 14 0.562228 5 Xe py + 11 0.253073 5 Xe py 20 0.222844 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.562814D-01 Symmetry=ag + MO Center= -5.4D-09, 1.4D-09, 7.2D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.882118 5 Xe s 5 1.742878 5 Xe s + 34 -1.197510 5 Xe dxx 37 -1.197605 5 Xe dyy + 39 -1.197414 5 Xe dzz 4 0.741113 5 Xe s + 28 0.657457 5 Xe dxx 31 0.657425 5 Xe dyy + 33 0.657489 5 Xe dzz 3 -0.386792 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.918614D-01 Symmetry=b1u + MO Center= -1.1D-20, 7.6D-21, -7.2D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341628 5 Xe pz 18 -1.206572 5 Xe pz + 15 -0.482405 5 Xe pz 12 -0.205839 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.918934D-01 Symmetry=b3u + MO Center= 5.4D-09, -5.7D-20, 8.3D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341632 5 Xe px 16 -1.206555 5 Xe px + 13 -0.482395 5 Xe px 10 -0.205834 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.919254D-01 Symmetry=b2u + MO Center= 1.4D-20, -1.4D-09, 1.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341636 5 Xe py 17 -1.206538 5 Xe py + 14 -0.482385 5 Xe py 11 -0.205830 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.682994D-01 Symmetry=ag + MO Center= 1.6D-18, -2.5D-19, 3.7D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013860 5 Xe dzz 34 -0.742096 5 Xe dxx + 33 0.340506 5 Xe dzz 37 -0.271458 5 Xe dyy + 28 -0.249392 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.683009D-01 Symmetry=b2g + MO Center= 6.8D-18, -2.6D-28, 6.8D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817860 5 Xe dxz 30 0.610694 5 Xe dxz + 24 -0.216461 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.683090D-01 Symmetry=b3g + MO Center= 2.1D-28, -5.8D-18, 5.7D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817860 5 Xe dyz 32 0.610694 5 Xe dyz + 26 -0.216461 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.683171D-01 Symmetry=b1g + MO Center= 5.7D-18, -5.8D-18, 1.9D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817860 5 Xe dxy 29 0.610694 5 Xe dxy + 23 -0.216461 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.683186D-01 Symmetry=ag + MO Center= 2.2D-18, -3.5D-18, 4.4D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013700 5 Xe dyy 34 -0.742181 5 Xe dxx + 31 0.340635 5 Xe dyy 39 -0.271825 5 Xe dzz + 28 -0.249237 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.121117D+00 Symmetry=ag + MO Center= 5.2D-19, -6.2D-19, 6.2D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.865006 5 Xe s 34 -2.748751 5 Xe dxx + 37 -2.748757 5 Xe dyy 39 -2.748745 5 Xe dzz + 28 1.468638 5 Xe dxx 31 1.468635 5 Xe dyy + 33 1.468640 5 Xe dzz 5 -1.292864 5 Xe s + 4 1.185024 5 Xe s 2 -0.154303 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.448436 -10.224218 -10.224218 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.448236 -10.224118 -10.224118 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.448636 -10.224318 -10.224318 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.305 0.156 12.540 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.7 + 2 2 0 0.12E-01 0.38E-03 3.7 + 3 3 0 0.17E-03 0.11E-03 3.7 + 4 4 1 0.20E-05 0.12E-07 3.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.626989433499 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.466503429 a.u. 12.6942 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.01371 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.31959 + + Occ. 27 b2u --- Virt. 28 ag -0.99939 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.626989433499 + Excitation energy = 0.466503429257 + Excited state energy = -7238.160486004242 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.305 0.156 12.540 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.23E-01 0.10+100 3.7 + 2 2 0 0.24E-02 0.56E-03 3.7 + 3 3 0 0.32E-03 0.32E-04 3.7 + 4 4 1 0.16E-05 0.60E-07 3.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.626989433499 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.454656807 a.u. 12.3718 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99851 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.626989433499 + Excitation energy = 0.454656807475 + Excited state energy = -7238.172332626024 + + + Task times cpu: 48.6s wall: 48.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2821.7 + Time prior to 1st pass: 2821.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7238.4225251696 -7.24D+03 2.66D-02 6.75D+00 2824.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7238.4290295039 -6.50D-03 1.41D-02 2.05D-02 2826.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7238.4335456556 -4.52D-03 4.69D-03 8.65D-03 2828.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7238.4345461317 -1.00D-03 9.33D-04 3.60D-05 2831.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7238.4345509402 -4.81D-06 4.73D-04 2.85D-05 2833.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7238.4345580131 -7.07D-06 4.09D-05 2.24D-07 2836.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7238.4345581912 -1.78D-07 2.30D-06 2.95D-10 2838.3 + + + Total DFT energy = -7238.434558191175 + One electron energy = -9933.830515956579 + Coulomb energy = 2881.499461792028 + Exchange-Corr. energy = -186.103504026624 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000161124 + + Total iterative time = 16.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.154643D+00 Symmetry=b3u + MO Center= -3.8D-10, 1.9D-19, -2.3D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191575 5 Xe px 10 0.731724 5 Xe px + 7 -0.214372 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.154641D+00 Symmetry=b2u + MO Center= -1.7D-19, 3.3D-10, -1.7D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191575 5 Xe py 11 0.731724 5 Xe py + 8 -0.214372 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.354425D+00 Symmetry=ag + MO Center= -7.1D-25, 2.1D-25, 9.3D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042732 5 Xe dzz 28 -0.763325 5 Xe dxx + 27 -0.416022 5 Xe dzz 22 0.304546 5 Xe dxx + 31 -0.279407 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.354425D+00 Symmetry=b2g + MO Center= -1.4D-20, -1.4D-30, -1.4D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.869772 5 Xe dxz 24 -0.745988 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.354423D+00 Symmetry=b3g + MO Center= 1.6D-30, 1.2D-20, -1.0D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.869772 5 Xe dyz 26 -0.745988 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.354422D+00 Symmetry=b1g + MO Center= -1.0D-20, 1.2D-20, 1.5D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.869772 5 Xe dxy 23 -0.745988 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.354422D+00 Symmetry=ag + MO Center= 3.7D-25, 4.6D-25, 1.3D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042727 5 Xe dyy 28 -0.763338 5 Xe dxx + 25 -0.416020 5 Xe dyy 22 0.304551 5 Xe dxx + 33 -0.279390 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.714366D-01 Symmetry=ag + MO Center= -1.2D-10, 1.1D-10, -1.2D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699855 5 Xe s 4 0.663776 5 Xe s + 6 -0.422375 5 Xe s 3 -0.288747 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.081337D-01 Symmetry=b1u + MO Center= 5.4D-20, -5.6D-20, 1.1D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.950446 5 Xe pz 15 0.560581 5 Xe pz + 12 0.252415 5 Xe pz 21 0.227876 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.081230D-01 Symmetry=b3u + MO Center= 1.0D-10, -5.3D-20, 5.0D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950468 5 Xe px 13 0.560590 5 Xe px + 10 0.252419 5 Xe px 19 0.227852 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.081124D-01 Symmetry=b2u + MO Center= 5.9D-20, -1.0D-10, 5.7D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950490 5 Xe py 14 0.560599 5 Xe py + 11 0.252422 5 Xe py 20 0.227828 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.451056D-01 Symmetry=ag + MO Center= -3.1D-09, 1.5D-09, -1.5D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.911516 5 Xe s 5 1.732392 5 Xe s + 34 -1.211804 5 Xe dxx 37 -1.211890 5 Xe dyy + 39 -1.211717 5 Xe dzz 4 0.757914 5 Xe s + 28 0.670360 5 Xe dxx 31 0.670331 5 Xe dyy + 33 0.670389 5 Xe dzz 3 -0.386932 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.800921D-01 Symmetry=b1u + MO Center= 1.5D-20, -1.5D-20, 2.4D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340791 5 Xe pz 18 -1.210114 5 Xe pz + 15 -0.484619 5 Xe pz 12 -0.206868 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.801239D-01 Symmetry=b3u + MO Center= 3.2D-09, -4.9D-20, 5.9D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340795 5 Xe px 16 -1.210097 5 Xe px + 13 -0.484608 5 Xe px 10 -0.206863 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.801558D-01 Symmetry=b2u + MO Center= 3.5D-20, -1.6D-09, 3.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340799 5 Xe py 17 -1.210080 5 Xe py + 14 -0.484598 5 Xe py 11 -0.206858 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.665571D-01 Symmetry=ag + MO Center= -1.6D-25, 4.4D-26, 6.0D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013860 5 Xe dzz 34 -0.742081 5 Xe dxx + 33 0.340578 5 Xe dzz 37 -0.271494 5 Xe dyy + 28 -0.249430 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.665586D-01 Symmetry=b2g + MO Center= 1.4D-35, 1.8D-36, -2.0D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817859 5 Xe dxz 30 0.610813 5 Xe dxz + 24 -0.216531 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.665667D-01 Symmetry=b3g + MO Center= 1.3D-36, -4.1D-36, -1.2D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817859 5 Xe dyz 32 0.610813 5 Xe dyz + 26 -0.216531 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.665748D-01 Symmetry=b1g + MO Center= -5.9D-35, 1.9D-34, -1.3D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817859 5 Xe dxy 29 0.610813 5 Xe dxy + 23 -0.216531 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.665763D-01 Symmetry=ag + MO Center= -1.4D-25, -1.9D-26, -3.4D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013698 5 Xe dyy 34 -0.742195 5 Xe dxx + 31 0.340695 5 Xe dyy 39 -0.271789 5 Xe dzz + 28 -0.249296 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.111253D+00 Symmetry=ag + MO Center= 8.2D-24, -1.4D-24, 5.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.844944 5 Xe s 34 -2.745394 5 Xe dxx + 37 -2.745400 5 Xe dyy 39 -2.745388 5 Xe dzz + 28 1.472825 5 Xe dxx 31 1.472823 5 Xe dyy + 33 1.472827 5 Xe dzz 5 -1.304287 5 Xe s + 4 1.196089 5 Xe s 2 -0.153872 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.518538 -10.259269 -10.259269 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.518335 -10.259167 -10.259167 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.518741 -10.259370 -10.259370 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.308 0.145 12.333 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.7 + 2 2 0 0.12E-01 0.47E-03 3.5 + 3 3 0 0.12E-03 0.13E-03 3.5 + 4 4 1 0.14E-05 0.36E-08 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.434558191175 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.462358485 a.u. 12.5814 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.01473 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.31739 + + Occ. 27 b2u --- Virt. 28 ag 0.99921 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.434558191175 + Excitation energy = 0.462358484654 + Excited state energy = -7237.972199706521 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.308 0.145 12.333 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.27E-01 0.10+100 3.5 + 2 2 0 0.13E-02 0.62E-03 3.5 + 3 3 0 0.50E-03 0.15E-04 3.5 + 4 4 1 0.32E-05 0.43E-06 3.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.434558191175 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.453643805 a.u. 12.3443 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99931 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.434558191175 + Excitation energy = 0.453643804850 + Excited state energy = -7237.980914386325 + + + Task times cpu: 47.1s wall: 47.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2868.8 + Time prior to 1st pass: 2868.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7238.1335480038 -7.24D+03 2.70D-02 6.90D+00 2871.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7238.1402234590 -6.68D-03 1.42D-02 2.11D-02 2873.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7238.1454727875 -5.25D-03 4.56D-03 8.57D-03 2875.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7238.1464280035 -9.55D-04 9.93D-04 4.03D-05 2878.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7238.1464326283 -4.62D-06 5.19D-04 3.22D-05 2880.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7238.1464407663 -8.14D-06 5.27D-05 3.62D-07 2882.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7238.1464410162 -2.50D-07 2.66D-06 3.94D-10 2884.9 + + + Total DFT energy = -7238.146441016233 + One electron energy = -9933.896387572473 + Coulomb energy = 2881.566566740020 + Exchange-Corr. energy = -185.816620183781 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000160592 + + Total iterative time = 16.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.153709D+00 Symmetry=b3u + MO Center= 2.1D-13, 7.8D-24, -9.1D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191515 5 Xe px 10 0.731730 5 Xe px + 7 -0.214389 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.153707D+00 Symmetry=b2u + MO Center= -7.1D-24, -1.9D-13, -7.6D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191515 5 Xe py 11 0.731730 5 Xe py + 8 -0.214389 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.353461D+00 Symmetry=ag + MO Center= -3.9D-28, 1.5D-28, 9.0D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042690 5 Xe dzz 28 -0.763288 5 Xe dxx + 27 -0.416049 5 Xe dzz 22 0.304564 5 Xe dxx + 31 -0.279401 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.353460D+00 Symmetry=b2g + MO Center= -1.3D-23, -5.8D-36, -1.1D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.869694 5 Xe dxz 24 -0.746037 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.353459D+00 Symmetry=b3g + MO Center= 5.2D-36, 1.1D-23, -1.0D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.869694 5 Xe dyz 26 -0.746037 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.353458D+00 Symmetry=b1g + MO Center= -9.6D-24, 9.8D-24, 4.8D-36, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.869694 5 Xe dxy 23 -0.746037 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.353457D+00 Symmetry=ag + MO Center= 4.8D-28, 5.1D-28, 2.4D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042682 5 Xe dyy 28 -0.763310 5 Xe dxx + 25 -0.416046 5 Xe dyy 22 0.304573 5 Xe dxx + 33 -0.279373 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.718305D-01 Symmetry=ag + MO Center= -1.0D-10, 1.0D-10, -1.1D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699384 5 Xe s 4 0.663910 5 Xe s + 6 -0.418830 5 Xe s 3 -0.288883 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.085684D-01 Symmetry=b1u + MO Center= -3.5D-21, 2.9D-21, 1.0D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951965 5 Xe pz 15 0.561265 5 Xe pz + 12 0.252728 5 Xe pz 21 0.226193 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.085578D-01 Symmetry=b3u + MO Center= 1.0D-10, 2.7D-21, -3.3D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951986 5 Xe px 13 0.561274 5 Xe px + 10 0.252732 5 Xe px 19 0.226169 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.085471D-01 Symmetry=b2u + MO Center= -2.8D-21, -1.0D-10, -2.8D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.952008 5 Xe py 14 0.561282 5 Xe py + 11 0.252735 5 Xe py 20 0.226144 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.474807D-01 Symmetry=ag + MO Center= -3.7D-09, 1.4D-09, 2.5D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.896719 5 Xe s 5 1.737142 5 Xe s + 34 -1.204659 5 Xe dxx 37 -1.204749 5 Xe dyy + 39 -1.204569 5 Xe dzz 4 0.750847 5 Xe s + 28 0.664559 5 Xe dxx 31 0.664529 5 Xe dyy + 33 0.664589 5 Xe dzz 3 -0.387070 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.826488D-01 Symmetry=b1u + MO Center= -3.0D-21, 2.2D-21, -2.5D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341076 5 Xe pz 18 -1.208921 5 Xe pz + 15 -0.483970 5 Xe pz 12 -0.206590 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.826807D-01 Symmetry=b3u + MO Center= 3.7D-09, -3.2D-20, 4.4D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341080 5 Xe px 16 -1.208903 5 Xe px + 13 -0.483960 5 Xe px 10 -0.206585 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.827126D-01 Symmetry=b2u + MO Center= 1.2D-20, -1.4D-09, 1.2D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341084 5 Xe py 17 -1.208886 5 Xe py + 14 -0.483950 5 Xe py 11 -0.206580 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.654735D-01 Symmetry=ag + MO Center= -5.1D-26, 1.5D-26, -1.7D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013860 5 Xe dzz 34 -0.742084 5 Xe dxx + 33 0.340706 5 Xe dzz 37 -0.271483 5 Xe dyy + 28 -0.249529 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.654750D-01 Symmetry=b2g + MO Center= -2.0D-35, -1.4D-36, -1.9D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817858 5 Xe dxz 30 0.611046 5 Xe dxz + 24 -0.216642 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.654831D-01 Symmetry=b3g + MO Center= -1.0D-36, 1.3D-35, -3.3D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817858 5 Xe dyz 32 0.611046 5 Xe dyz + 26 -0.216642 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.654912D-01 Symmetry=b1g + MO Center= -4.6D-35, 1.2D-34, -1.0D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817858 5 Xe dxy 29 0.611045 5 Xe dxy + 23 -0.216642 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.654927D-01 Symmetry=ag + MO Center= 9.0D-28, -9.4D-26, 1.5D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013697 5 Xe dyy 34 -0.742190 5 Xe dxx + 31 0.340827 5 Xe dyy 39 -0.271799 5 Xe dzz + 28 -0.249388 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.111569D+00 Symmetry=ag + MO Center= 5.8D-24, -9.3D-25, 2.6D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.856883 5 Xe s 34 -2.748323 5 Xe dxx + 37 -2.748329 5 Xe dyy 39 -2.748317 5 Xe dzz + 28 1.474693 5 Xe dxx 31 1.474691 5 Xe dyy + 33 1.474695 5 Xe dzz 5 -1.300861 5 Xe s + 4 1.197989 5 Xe s 2 -0.153931 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.494900 -10.247450 -10.247450 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.494698 -10.247349 -10.247349 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.495102 -10.247551 -10.247551 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.309 0.147 12.409 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.5 + 2 2 0 0.12E-01 0.43E-03 3.5 + 3 3 0 0.12E-03 0.12E-03 3.5 + 4 4 1 0.14E-05 0.44E-08 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.146441016233 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.463915768 a.u. 12.6238 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.01584 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.31915 + + Occ. 27 b2u --- Virt. 28 ag 0.99929 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.146441016233 + Excitation energy = 0.463915768215 + Excited state energy = -7237.682525248018 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.309 0.147 12.409 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.25E-01 0.10+100 3.5 + 2 2 0 0.14E-02 0.55E-03 3.5 + 3 3 0 0.43E-03 0.16E-04 3.5 + 4 4 1 0.24E-05 0.26E-06 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.146441016233 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.454294477 a.u. 12.3620 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99925 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.146441016233 + Excitation energy = 0.454294476572 + Excited state energy = -7237.692146539662 + + + Task times cpu: 46.2s wall: 46.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2914.9 + Time prior to 1st pass: 2914.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7238.2070630395 -7.24D+03 2.64D-02 7.15D+00 2917.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7238.2135912945 -6.53D-03 1.49D-02 2.17D-02 2919.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7238.2174104711 -3.82D-03 5.23D-03 9.84D-03 2921.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7238.2186186875 -1.21D-03 8.21D-04 3.13D-05 2923.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7238.2186243576 -5.67D-06 3.96D-04 2.09D-05 2926.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7238.2186293147 -4.96D-06 3.32D-05 1.52D-07 2928.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7238.2186294491 -1.34D-07 1.89D-06 1.99D-10 2930.7 + + + Total DFT energy = -7238.218629449120 + One electron energy = -9933.882070961838 + Coulomb energy = 2881.550935086652 + Exchange-Corr. energy = -185.887493573935 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000160409 + + Total iterative time = 15.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.157267D+00 Symmetry=b3u + MO Center= -4.4D-10, 2.4D-19, -2.8D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191572 5 Xe px 10 0.731835 5 Xe px + 7 -0.214414 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.157265D+00 Symmetry=b2u + MO Center= -2.2D-19, 3.9D-10, -2.2D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191573 5 Xe py 11 0.731835 5 Xe py + 8 -0.214414 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.356156D+00 Symmetry=ag + MO Center= -1.0D-24, 3.5D-25, 1.4D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042696 5 Xe dzz 28 -0.763308 5 Xe dxx + 27 -0.416193 5 Xe dzz 22 0.304675 5 Xe dxx + 31 -0.279387 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.356156D+00 Symmetry=b2g + MO Center= -1.9D-20, -2.7D-30, -1.8D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.869712 5 Xe dxz 24 -0.746297 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.356154D+00 Symmetry=b3g + MO Center= 2.6D-30, 1.6D-20, -1.4D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.869712 5 Xe dyz 26 -0.746297 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.356153D+00 Symmetry=b1g + MO Center= -1.4D-20, 1.6D-20, 2.6D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.869712 5 Xe dxy 23 -0.746297 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.356153D+00 Symmetry=ag + MO Center= 5.5D-25, 7.4D-25, 2.1D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042697 5 Xe dyy 28 -0.763305 5 Xe dxx + 25 -0.416193 5 Xe dyy 22 0.304674 5 Xe dxx + 33 -0.279392 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.736112D-01 Symmetry=ag + MO Center= -1.5D-10, 1.5D-10, -1.6D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.704762 5 Xe s 4 0.656236 5 Xe s + 6 -0.414877 5 Xe s 3 -0.289173 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.102510D-01 Symmetry=b1u + MO Center= 5.1D-20, -5.3D-20, 1.4D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.951753 5 Xe pz 15 0.561102 5 Xe pz + 12 0.252663 5 Xe pz 21 0.226427 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.102404D-01 Symmetry=b3u + MO Center= 1.4D-10, -5.2D-20, 4.8D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.951775 5 Xe px 13 0.561111 5 Xe px + 10 0.252667 5 Xe px 19 0.226403 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.102297D-01 Symmetry=b2u + MO Center= 5.5D-20, -1.3D-10, 5.4D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.951797 5 Xe py 14 0.561119 5 Xe py + 11 0.252670 5 Xe py 20 0.226378 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.432465D-01 Symmetry=ag + MO Center= -3.0D-09, 1.8D-09, -6.4D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.955443 5 Xe s 5 1.716031 5 Xe s + 34 -1.232963 5 Xe dxx 37 -1.233049 5 Xe dyy + 39 -1.232877 5 Xe dzz 4 0.781888 5 Xe s + 28 0.689391 5 Xe dxx 31 0.689363 5 Xe dyy + 33 0.689420 5 Xe dzz 3 -0.386815 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.740805D-01 Symmetry=b1u + MO Center= 2.5D-20, -2.3D-20, 6.5D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341036 5 Xe pz 18 -1.209086 5 Xe pz + 15 -0.484009 5 Xe pz 12 -0.206613 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.741123D-01 Symmetry=b3u + MO Center= 3.0D-09, -6.1D-20, 7.2D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341040 5 Xe px 16 -1.209069 5 Xe px + 13 -0.483999 5 Xe px 10 -0.206609 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.741440D-01 Symmetry=b2u + MO Center= 4.5D-20, -1.8D-09, 4.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341044 5 Xe py 17 -1.209051 5 Xe py + 14 -0.483989 5 Xe py 11 -0.206604 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.647823D-01 Symmetry=ag + MO Center= -1.6D-25, 3.3D-26, 5.4D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013864 5 Xe dzz 34 -0.742071 5 Xe dxx + 33 0.340667 5 Xe dzz 37 -0.271503 5 Xe dyy + 28 -0.249495 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.647838D-01 Symmetry=b2g + MO Center= -1.2D-34, 2.2D-36, -7.6D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817858 5 Xe dxz 30 0.610974 5 Xe dxz + 24 -0.216675 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.647919D-01 Symmetry=b3g + MO Center= 1.9D-36, 1.0D-34, -1.8D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817858 5 Xe dyz 32 0.610974 5 Xe dyz + 26 -0.216675 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.648001D-01 Symmetry=b1g + MO Center= -1.5D-34, 5.0D-34, 6.1D-38, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817858 5 Xe dxy 29 0.610973 5 Xe dxy + 23 -0.216675 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.648016D-01 Symmetry=ag + MO Center= 1.9D-25, 6.1D-26, -8.2D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013693 5 Xe dyy 34 -0.742204 5 Xe dxx + 31 0.340785 5 Xe dyy 39 -0.271780 5 Xe dzz + 28 -0.249363 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.105349D+00 Symmetry=ag + MO Center= 1.4D-23, -5.7D-24, 2.6D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.813808 5 Xe s 34 -2.738371 5 Xe dxx + 37 -2.738378 5 Xe dyy 39 -2.738365 5 Xe dzz + 28 1.472465 5 Xe dxx 31 1.472463 5 Xe dyy + 33 1.472468 5 Xe dzz 5 -1.319511 5 Xe s + 4 1.198123 5 Xe s 2 -0.153767 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.494151 -10.247076 -10.247076 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.493949 -10.246974 -10.246974 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.494354 -10.247177 -10.247177 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.310 0.143 12.340 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 3.5 + 2 2 0 0.12E-01 0.39E-03 3.5 + 3 3 0 0.12E-03 0.12E-03 3.5 + 4 4 1 0.13E-05 0.41E-08 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.218629449120 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.464987175 a.u. 12.6530 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.01827 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32142 + + Occ. 27 b2u --- Virt. 28 ag -0.99927 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.218629449120 + Excitation energy = 0.464987174855 + Excited state energy = -7237.753642274265 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.310 0.143 12.340 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.33E-01 0.10+100 3.5 + 2 2 0 0.60E-02 0.11E-02 3.5 + 3 3 0 0.62E-03 0.11E-03 3.5 + 4 4 1 0.42E-05 0.58E-06 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.218629449120 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.451454239 a.u. 12.2847 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99561 + Occ. 27 b2u --- Virt. 36 ag -0.05402 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.218629449120 + Excitation energy = 0.451454238935 + Excited state energy = -7237.767175210185 + + + Task times cpu: 45.8s wall: 46.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2960.7 + Time prior to 1st pass: 2960.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7238.2477901070 -7.24D+03 2.51D-02 6.90D+00 2963.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7238.2539143078 -6.12D-03 1.46D-02 2.01D-02 2965.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7238.2562007209 -2.29D-03 5.41D-03 9.80D-03 2967.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7238.2574713876 -1.27D-03 6.84D-04 2.43D-05 2969.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7238.2574772135 -5.83D-06 3.01D-04 1.35D-05 2972.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7238.2574801366 -2.92D-06 1.94D-05 5.45D-08 2974.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7238.2574802055 -6.90D-08 1.36D-06 1.04D-10 2976.6 + + + Total DFT energy = -7238.257480205547 + One electron energy = -9933.742735262487 + Coulomb energy = 2881.408398636740 + Exchange-Corr. energy = -185.923143579800 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000161048 + + Total iterative time = 15.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.158494D+00 Symmetry=b3u + MO Center= -5.8D-10, 3.8D-19, -4.4D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.191753 5 Xe px 10 0.731878 5 Xe px + 7 -0.214418 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.158492D+00 Symmetry=b2u + MO Center= -3.3D-19, 5.1D-10, -3.3D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.191754 5 Xe py 11 0.731878 5 Xe py + 8 -0.214418 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.356642D+00 Symmetry=ag + MO Center= -1.7D-24, 5.7D-25, 2.3D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042801 5 Xe dzz 28 -0.763396 5 Xe dxx + 27 -0.416207 5 Xe dzz 22 0.304690 5 Xe dxx + 31 -0.279404 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.356642D+00 Symmetry=b2g + MO Center= -3.1D-20, -6.6D-30, -3.0D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.869906 5 Xe dxz 24 -0.746325 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.356640D+00 Symmetry=b3g + MO Center= 5.8D-30, 2.6D-20, -2.3D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.869906 5 Xe dyz 26 -0.746325 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.356639D+00 Symmetry=b1g + MO Center= -2.3D-20, 2.6D-20, 6.0D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.869906 5 Xe dxy 23 -0.746325 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.356639D+00 Symmetry=ag + MO Center= 8.8D-25, 1.1D-24, 3.3D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042808 5 Xe dyy 28 -0.763376 5 Xe dxx + 25 -0.416210 5 Xe dyy 22 0.304682 5 Xe dxx + 33 -0.279434 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.711006D-01 Symmetry=ag + MO Center= -2.4D-10, 2.2D-10, -2.4D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.706113 5 Xe s 4 0.650734 5 Xe s + 6 -0.414791 5 Xe s 3 -0.288620 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.082443D-01 Symmetry=b1u + MO Center= 4.1D-20, -4.3D-20, 2.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949517 5 Xe pz 15 0.559970 5 Xe pz + 12 0.252125 5 Xe pz 21 0.228904 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.082336D-01 Symmetry=b3u + MO Center= 2.2D-10, -4.3D-20, 4.0D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.949539 5 Xe px 13 0.559979 5 Xe px + 10 0.252129 5 Xe px 19 0.228879 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.082230D-01 Symmetry=b2u + MO Center= 4.5D-20, -2.0D-10, 4.4D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.949561 5 Xe py 14 0.559987 5 Xe py + 11 0.252133 5 Xe py 20 0.228854 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.422436D-01 Symmetry=ag + MO Center= -2.2D-09, 2.8D-09, -1.6D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.992146 5 Xe s 5 1.704460 5 Xe s + 34 -1.250741 5 Xe dxx 37 -1.250824 5 Xe dyy + 39 -1.250658 5 Xe dzz 4 0.798651 5 Xe s + 28 0.703388 5 Xe dxx 31 0.703361 5 Xe dyy + 33 0.703416 5 Xe dzz 3 -0.386602 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.710540D-01 Symmetry=b1u + MO Center= 5.4D-20, -4.7D-20, 1.6D-09, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340615 5 Xe pz 18 -1.210840 5 Xe pz + 15 -0.484878 5 Xe pz 12 -0.206970 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.710856D-01 Symmetry=b3u + MO Center= 2.2D-09, -6.2D-20, 7.2D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340620 5 Xe px 16 -1.210823 5 Xe px + 13 -0.484868 5 Xe px 10 -0.206965 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.711172D-01 Symmetry=b2u + MO Center= 8.0D-20, -2.8D-09, 8.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340624 5 Xe py 17 -1.210805 5 Xe py + 14 -0.484857 5 Xe py 11 -0.206961 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.670727D-01 Symmetry=ag + MO Center= -1.5D-25, -2.0D-28, 4.8D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013869 5 Xe dzz 34 -0.742064 5 Xe dxx + 33 0.340339 5 Xe dzz 37 -0.271518 5 Xe dyy + 28 -0.249249 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.670742D-01 Symmetry=b2g + MO Center= -2.2D-34, 7.2D-36, -7.6D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817862 5 Xe dxz 30 0.610382 5 Xe dxz + 24 -0.216429 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.670824D-01 Symmetry=b3g + MO Center= -6.2D-36, 2.4D-34, -5.8D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817862 5 Xe dyz 32 0.610381 5 Xe dyz + 26 -0.216428 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.670906D-01 Symmetry=b1g + MO Center= -2.7D-35, 6.1D-34, 2.3D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817862 5 Xe dxy 29 0.610381 5 Xe dxy + 23 -0.216428 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.670920D-01 Symmetry=ag + MO Center= 1.4D-25, 3.8D-25, 5.2D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013693 5 Xe dyy 34 -0.742214 5 Xe dxx + 31 0.340453 5 Xe dyy 39 -0.271765 5 Xe dzz + 28 -0.249125 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.106648D+00 Symmetry=ag + MO Center= 1.1D-23, 1.8D-24, 4.0D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.785278 5 Xe s 34 -2.731536 5 Xe dxx + 37 -2.731543 5 Xe dyy 39 -2.731529 5 Xe dzz + 28 1.470196 5 Xe dxx 31 1.470194 5 Xe dyy + 33 1.470199 5 Xe dzz 5 -1.331344 5 Xe s + 4 1.196713 5 Xe s 2 -0.153683 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.531069 -10.265534 -10.265534 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.530864 -10.265432 -10.265432 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.531273 -10.265637 -10.265637 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.308 0.142 12.258 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.5 + 2 2 0 0.12E-01 0.43E-03 3.5 + 3 3 0 0.12E-03 0.13E-03 3.5 + 4 4 1 0.14E-05 0.46E-08 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.257480205547 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.463980377 a.u. 12.6256 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.01768 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.32036 + + Occ. 27 b2u --- Virt. 28 ag -0.99918 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.257480205547 + Excitation energy = 0.463980377260 + Excited state energy = -7237.793499828287 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.308 0.142 12.258 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.39E-01 0.10+100 3.5 + 2 2 0 0.51E-02 0.14E-02 3.5 + 3 3 0 0.87E-03 0.13E-03 3.5 + 4 4 1 0.66E-05 0.16E-05 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7238.257480205547 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.454640855 a.u. 12.3714 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99575 + Occ. 27 b2u --- Virt. 36 ag 0.05194 + + Target root = 1 + Target symmetry = none + Ground state energy = -7238.257480205547 + Excitation energy = 0.454640854699 + Excited state energy = -7237.802839350848 + + + Task times cpu: 45.9s wall: 47.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3006.7 + Time prior to 1st pass: 3006.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.4830258289 -7.23D+03 2.31D-02 9.48D+00 3008.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.4913836270 -8.36D-03 1.23D-02 1.62D-02 3011.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.4975043011 -6.12D-03 3.62D-03 6.34D-03 3013.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.4981526440 -6.48D-04 9.38D-04 4.95D-05 3015.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.4981615914 -8.95D-06 4.46D-04 2.25D-05 3017.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -7234.4981668007 -5.21D-06 6.62D-05 5.68D-07 3020.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -7234.4981671399 -3.39D-07 3.08D-06 5.34D-10 3022.4 + + + Total DFT energy = -7234.498167139925 + One electron energy = -9933.011021002450 + Coulomb energy = 2880.638965776201 + Exchange-Corr. energy = -182.126111913675 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000160425 + + Total iterative time = 15.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.143203D+00 Symmetry=b3u + MO Center= -3.9D-10, 1.9D-19, -2.3D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189693 5 Xe px 10 0.732375 5 Xe px + 7 -0.214925 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.143201D+00 Symmetry=b2u + MO Center= -1.7D-19, 3.4D-10, -1.7D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189693 5 Xe py 11 0.732375 5 Xe py + 8 -0.214925 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.350470D+00 Symmetry=ag + MO Center= -7.7D-25, 2.6D-25, 1.1D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041650 5 Xe dzz 28 -0.762526 5 Xe dxx + 27 -0.417104 5 Xe dzz 22 0.305336 5 Xe dxx + 31 -0.279123 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.350470D+00 Symmetry=b2g + MO Center= -1.5D-20, -1.6D-30, -1.5D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.867828 5 Xe dxz 24 -0.747928 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.350468D+00 Symmetry=b3g + MO Center= 1.6D-30, 1.3D-20, -1.1D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867828 5 Xe dyz 26 -0.747928 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.350467D+00 Symmetry=b1g + MO Center= -1.1D-20, 1.3D-20, 1.6D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.867828 5 Xe dxy 23 -0.747928 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.350467D+00 Symmetry=ag + MO Center= 4.0D-25, 4.7D-25, 1.4D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041642 5 Xe dyy 28 -0.762549 5 Xe dxx + 25 -0.417101 5 Xe dyy 22 0.305345 5 Xe dxx + 33 -0.279093 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.940698D-01 Symmetry=ag + MO Center= -1.1D-10, 1.1D-10, -1.1D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.705266 5 Xe s 4 0.643359 5 Xe s + 6 -0.421825 5 Xe s 3 -0.291064 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.310464D-01 Symmetry=b1u + MO Center= 5.3D-20, -5.4D-20, 1.0D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.952142 5 Xe pz 15 0.563645 5 Xe pz + 12 0.254562 5 Xe pz 21 0.226005 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.310358D-01 Symmetry=b3u + MO Center= 9.9D-11, -5.3D-20, 5.0D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.952164 5 Xe px 13 0.563654 5 Xe px + 10 0.254566 5 Xe px 19 0.225981 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.310251D-01 Symmetry=b2u + MO Center= 5.7D-20, -9.6D-11, 5.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.952185 5 Xe py 14 0.563662 5 Xe py + 11 0.254569 5 Xe py 20 0.225957 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.259240D-01 Symmetry=ag + MO Center= -3.4D-09, 9.3D-10, 2.8D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.886659 5 Xe s 5 1.747467 5 Xe s + 34 -1.199189 5 Xe dxx 37 -1.199278 5 Xe dyy + 39 -1.199099 5 Xe dzz 4 0.730149 5 Xe s + 28 0.651697 5 Xe dxx 31 0.651667 5 Xe dyy + 33 0.651728 5 Xe dzz 3 -0.388434 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.651500D-01 Symmetry=b1u + MO Center= 1.0D-20, -1.1D-20, -2.7D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341110 5 Xe pz 18 -1.208800 5 Xe pz + 15 -0.485520 5 Xe pz 12 -0.207857 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.651820D-01 Symmetry=b3u + MO Center= 3.4D-09, -4.9D-20, 6.1D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341114 5 Xe px 16 -1.208783 5 Xe px + 13 -0.485510 5 Xe px 10 -0.207852 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.652140D-01 Symmetry=b2u + MO Center= 2.7D-20, -9.4D-10, 2.6D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341118 5 Xe py 17 -1.208766 5 Xe py + 14 -0.485500 5 Xe py 11 -0.207848 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.430497D-01 Symmetry=ag + MO Center= 3.8D-26, 5.7D-27, 2.7D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013831 5 Xe dzz 34 -0.742065 5 Xe dxx + 33 0.343776 5 Xe dzz 37 -0.271475 5 Xe dyy + 28 -0.251774 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.430512D-01 Symmetry=b2g + MO Center= 2.1D-35, -1.7D-36, -1.4D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817807 5 Xe dxz 30 0.616549 5 Xe dxz + 24 -0.219482 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.430593D-01 Symmetry=b3g + MO Center= -1.7D-38, 4.6D-36, 1.7D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817807 5 Xe dyz 32 0.616549 5 Xe dyz + 26 -0.219481 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.430674D-01 Symmetry=b1g + MO Center= -7.8D-35, 2.3D-34, -1.3D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817807 5 Xe dxy 29 0.616548 5 Xe dxy + 23 -0.219481 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.430689D-01 Symmetry=ag + MO Center= -1.4D-25, 2.0D-26, 7.5D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013670 5 Xe dyy 34 -0.742168 5 Xe dxx + 31 0.343895 5 Xe dyy 39 -0.271792 5 Xe dzz + 28 -0.251635 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.094219D+00 Symmetry=ag + MO Center= -8.2D-24, 3.6D-24, 1.7D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.864784 5 Xe s 34 -2.751616 5 Xe dxx + 37 -2.751622 5 Xe dyy 39 -2.751610 5 Xe dzz + 28 1.483412 5 Xe dxx 31 1.483410 5 Xe dyy + 33 1.483414 5 Xe dzz 5 -1.306566 5 Xe s + 4 1.211205 5 Xe s 2 -0.154118 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.510560 -10.255280 -10.255280 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.510359 -10.255180 -10.255180 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.510760 -10.255380 -10.255380 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.331 0.126 12.434 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.5 + 2 2 0 0.12E-01 0.44E-03 3.5 + 3 3 0 0.14E-03 0.14E-03 3.5 + 4 4 1 0.17E-05 0.65E-08 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.498167139925 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.465653821 a.u. 12.6711 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.01428 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.31937 + + Occ. 27 b2u --- Virt. 28 ag 0.99926 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.498167139925 + Excitation energy = 0.465653820626 + Excited state energy = -7234.032513319298 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.331 0.126 12.434 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 3.5 + 2 2 0 0.55E-02 0.95E-03 3.5 + 3 3 0 0.23E-03 0.11E-03 3.5 + 4 4 1 0.42E-06 0.43E-07 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.498167139925 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.442307429 a.u. 12.0358 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 25 b1u --- Virt. 34 b3g 0.05431 + Occ. 26 b3u --- Virt. 35 b1g 0.05430 + Occ. 27 b2u --- Virt. 28 ag 0.99468 + Occ. 27 b2u --- Virt. 36 ag 0.06054 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.498167139925 + Excitation energy = 0.442307428888 + Excited state energy = -7234.055859711037 + + + Task times cpu: 45.8s wall: 46.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3052.5 + Time prior to 1st pass: 3052.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7242.1461475296 -7.24D+03 1.40D-02 1.22D+00 3054.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7242.1489954001 -2.85D-03 3.00D-03 1.07D-03 3056.2 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7242.1490513795 -5.60D-05 1.36D-03 5.96D-04 3058.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7242.1491419558 -9.06D-05 4.67D-05 3.78D-07 3060.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7242.1491420395 -8.37D-08 6.39D-06 1.05D-08 3061.8 + + + Total DFT energy = -7242.149142039500 + One electron energy = -9931.506264566613 + Coulomb energy = 2879.130542648563 + Exchange-Corr. energy = -189.773420121450 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000168042 + + Total iterative time = 9.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.129008D+00 Symmetry=b3u + MO Center= -5.9D-10, 4.3D-19, -5.0D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190820 5 Xe px 10 0.731534 5 Xe px + 7 -0.214341 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.129006D+00 Symmetry=b2u + MO Center= -3.8D-19, 5.2D-10, -3.8D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190820 5 Xe py 11 0.731534 5 Xe py + 8 -0.214341 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.319620D+00 Symmetry=ag + MO Center= -1.0D-17, 1.2D-18, -2.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041808 5 Xe dzz 28 -0.762664 5 Xe dxx + 27 -0.416773 5 Xe dzz 22 0.305102 5 Xe dxx + 31 -0.279143 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.319620D+00 Symmetry=b2g + MO Center= -3.6D-17, -8.6D-27, -3.6D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868122 5 Xe dxz 24 -0.747338 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.319619D+00 Symmetry=b3g + MO Center= 7.4D-27, 3.0D-17, -3.0D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868122 5 Xe dyz 26 -0.747338 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.319617D+00 Symmetry=b1g + MO Center= -3.0D-17, 3.0D-17, 7.4D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868122 5 Xe dxy 23 -0.747338 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.319617D+00 Symmetry=ag + MO Center= -1.3D-17, 1.6D-17, -2.3D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041812 5 Xe dyy 28 -0.762652 5 Xe dxx + 25 -0.416774 5 Xe dyy 22 0.305097 5 Xe dxx + 33 -0.279161 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.656100D-01 Symmetry=ag + MO Center= -4.0D-11, 4.2D-11, -4.2D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687646 5 Xe s 4 0.627238 5 Xe s + 6 -0.442284 5 Xe s 3 -0.281998 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.075542D-01 Symmetry=b1u + MO Center= 3.0D-20, -3.1D-20, 2.4D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.930819 5 Xe pz 15 0.553662 5 Xe pz + 12 0.249624 5 Xe pz 21 0.249462 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.075433D-01 Symmetry=b3u + MO Center= 2.3D-11, -3.1D-20, 2.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.930842 5 Xe px 13 0.553671 5 Xe px + 10 0.249628 5 Xe px 19 0.249436 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.075324D-01 Symmetry=b2u + MO Center= 3.0D-20, -2.6D-11, 2.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.930865 5 Xe py 14 0.553681 5 Xe py + 11 0.249631 5 Xe py 20 0.249411 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.392346D-01 Symmetry=ag + MO Center= -1.2D-09, -9.8D-11, 5.1D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.902691 5 Xe s 5 1.756483 5 Xe s + 34 -1.207810 5 Xe dxx 37 -1.207894 5 Xe dyy + 39 -1.207726 5 Xe dzz 4 0.719946 5 Xe s + 28 0.647068 5 Xe dxx 31 0.647040 5 Xe dyy + 33 0.647097 5 Xe dzz 3 -0.387440 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.828456D-01 Symmetry=b1u + MO Center= -7.0D-21, 5.9D-21, -5.1D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.336945 5 Xe pz 18 1.225287 5 Xe pz + 15 0.494319 5 Xe pz 12 0.211334 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.828774D-01 Symmetry=b3u + MO Center= 1.2D-09, -1.1D-20, 1.4D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.336949 5 Xe px 16 1.225269 5 Xe px + 13 0.494308 5 Xe px 10 0.211329 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.829093D-01 Symmetry=b2u + MO Center= -6.2D-22, 9.7D-11, -6.5D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.336954 5 Xe py 17 1.225252 5 Xe py + 14 0.494298 5 Xe py 11 0.211324 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.619161D-01 Symmetry=ag + MO Center= 2.1D-18, -2.8D-19, 4.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013835 5 Xe dzz 34 -0.742061 5 Xe dxx + 33 0.343312 5 Xe dzz 37 -0.271500 5 Xe dyy + 28 -0.251423 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.619176D-01 Symmetry=b2g + MO Center= 8.4D-18, 2.8D-28, 8.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817816 5 Xe dxz 30 0.615708 5 Xe dxz + 24 -0.218938 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.619256D-01 Symmetry=b3g + MO Center= -3.2D-28, -7.1D-18, 7.1D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817816 5 Xe dyz 32 0.615707 5 Xe dyz + 26 -0.218938 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.619336D-01 Symmetry=b1g + MO Center= 7.1D-18, -7.1D-18, -3.6D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817816 5 Xe dxy 29 0.615707 5 Xe dxy + 23 -0.218938 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.619351D-01 Symmetry=ag + MO Center= 2.9D-18, -3.9D-18, 5.4D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013676 5 Xe dyy 34 -0.742180 5 Xe dxx + 31 0.343420 5 Xe dyy 39 -0.271770 5 Xe dzz + 28 -0.251300 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.119967D+00 Symmetry=ag + MO Center= 7.8D-19, -7.5D-19, 8.2D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.856625 5 Xe s 34 -2.753377 5 Xe dxx + 37 -2.753383 5 Xe dyy 39 -2.753371 5 Xe dzz + 28 1.504475 5 Xe dxx 31 1.504473 5 Xe dyy + 33 1.504477 5 Xe dzz 5 -1.334902 5 Xe s + 4 1.250167 5 Xe s 2 -0.153597 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.903695 -10.451848 -10.451848 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.903479 -10.451740 -10.451740 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.903911 -10.451955 -10.451955 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.308 0.139 12.157 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 3.3 + 2 2 0 0.13E-01 0.61E-03 3.3 + 3 3 0 0.17E-03 0.18E-03 3.3 + 4 4 1 0.18E-05 0.12E-07 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7242.149142039500 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.455849637 a.u. 12.4043 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.03269 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32410 + + Occ. 27 b2u --- Virt. 28 ag -0.99902 + + Target root = 1 + Target symmetry = none + Ground state energy = -7242.149142039500 + Excitation energy = 0.455849637243 + Excited state energy = -7241.693292402257 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.308 0.139 12.157 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.11E-01 0.10+100 3.3 + 2 2 0 0.71E-03 0.22E-03 3.3 + 3 3 1 0.52E-04 0.28E-05 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7242.149142039500 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.436792158 a.u. 11.8857 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99957 + + Target root = 1 + Target symmetry = none + Ground state energy = -7242.149142039500 + Excitation energy = 0.436792157511 + Excited state energy = -7241.712349881988 + + + Task times cpu: 34.8s wall: 35.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3087.2 + Time prior to 1st pass: 3087.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7252.1806512885 -7.25D+03 2.74D-02 2.89D+00 3089.1 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7252.1856246881 -4.97D-03 1.03D-02 1.35D-02 3091.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7252.1864067508 -7.82D-04 4.33D-03 5.65D-03 3092.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7252.1872637148 -8.57D-04 2.12D-04 1.08D-05 3094.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7252.1872660433 -2.33D-06 2.18D-06 2.07D-09 3096.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -7252.1872660436 -2.97D-10 1.13D-07 8.24D-12 3098.5 + + + Total DFT energy = -7252.187266043550 + One electron energy = -9933.989546889863 + Coulomb energy = 2881.715476666709 + Exchange-Corr. energy = -199.913195820396 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000163598 + + Total iterative time = 11.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.182848D+00 Symmetry=b3u + MO Center= 2.1D-17, 2.8D-27, -3.2D-27, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.193547 5 Xe px 10 0.730702 5 Xe px + 7 -0.213544 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.182846D+00 Symmetry=b2u + MO Center= -2.4D-27, -1.8D-17, -2.4D-27, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.193547 5 Xe py 11 0.730702 5 Xe py + 8 -0.213544 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.362184D+00 Symmetry=ag + MO Center= -9.5D-18, 1.3D-31, -1.9D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.043378 5 Xe dzz 28 -0.763811 5 Xe dxx + 27 -0.415399 5 Xe dzz 22 0.304096 5 Xe dxx + 31 -0.279566 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.362184D+00 Symmetry=b2g + MO Center= -3.4D-17, -6.1D-43, -3.4D-17, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.870937 5 Xe dxz 24 -0.744875 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.362183D+00 Symmetry=b3g + MO Center= -4.5D-30, 2.9D-17, -3.4D-27, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.870938 5 Xe dyz 26 -0.744875 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.362181D+00 Symmetry=b1g + MO Center= -3.4D-27, 2.9D-17, -4.5D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.870938 5 Xe dxy 23 -0.744875 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.362181D+00 Symmetry=ag + MO Center= -1.3D-17, -7.6D-31, -2.2D-18, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.043381 5 Xe dyy 28 -0.763803 5 Xe dxx + 25 -0.415401 5 Xe dyy 22 0.304092 5 Xe dxx + 33 -0.279579 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.677231D-01 Symmetry=ag + MO Center= -3.7D-11, 4.0D-11, -4.0D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.686866 5 Xe s 4 0.663300 5 Xe s + 6 -0.427176 5 Xe s 3 -0.280313 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.068828D-01 Symmetry=b1u + MO Center= -1.4D-21, 1.2D-21, 3.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.943188 5 Xe pz 15 0.555178 5 Xe pz + 12 0.249103 5 Xe pz 21 0.235880 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.068720D-01 Symmetry=b3u + MO Center= 3.7D-11, 1.1D-21, -1.3D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943210 5 Xe px 13 0.555187 5 Xe px + 10 0.249107 5 Xe px 19 0.235856 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.068613D-01 Symmetry=b2u + MO Center= -1.2D-21, -4.0D-11, -1.2D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.943233 5 Xe py 14 0.555195 5 Xe py + 11 0.249110 5 Xe py 20 0.235831 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.444902D-01 Symmetry=ag + MO Center= -1.1D-09, -9.0D-11, 5.3D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.885603 5 Xe s 5 1.747790 5 Xe s + 34 -1.199729 5 Xe dxx 37 -1.199815 5 Xe dyy + 39 -1.199642 5 Xe dzz 4 0.735693 5 Xe s + 28 0.654810 5 Xe dxx 31 0.654781 5 Xe dyy + 33 0.654839 5 Xe dzz 3 -0.384203 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.863950D-01 Symmetry=b1u + MO Center= -7.1D-21, 5.8D-21, -5.3D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339401 5 Xe pz 18 -1.215749 5 Xe pz + 15 -0.486189 5 Xe pz 12 -0.206848 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.864271D-01 Symmetry=b3u + MO Center= 1.1D-09, -1.2D-20, 1.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339406 5 Xe px 16 -1.215731 5 Xe px + 13 -0.486178 5 Xe px 10 -0.206843 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.864591D-01 Symmetry=b2u + MO Center= -1.0D-21, 9.0D-11, -1.1D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339410 5 Xe py 17 -1.215714 5 Xe py + 14 -0.486168 5 Xe py 11 -0.206839 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.643876D-01 Symmetry=ag + MO Center= 2.0D-18, -2.6D-27, 4.4D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013874 5 Xe dzz 34 -0.742086 5 Xe dxx + 33 0.338640 5 Xe dzz 37 -0.271508 5 Xe dyy + 28 -0.248006 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.643891D-01 Symmetry=b2g + MO Center= 8.0D-18, 1.7D-36, 8.0D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817883 5 Xe dxz 30 0.607334 5 Xe dxz + 24 -0.214739 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.643971D-01 Symmetry=b3g + MO Center= 1.9D-28, -6.7D-18, 2.8D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817883 5 Xe dyz 32 0.607333 5 Xe dyz + 26 -0.214739 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.644051D-01 Symmetry=b1g + MO Center= 2.8D-28, -6.7D-18, 1.9D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817883 5 Xe dxy 29 0.607333 5 Xe dxy + 23 -0.214739 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.644066D-01 Symmetry=ag + MO Center= 2.8D-18, -4.2D-27, 5.1D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013710 5 Xe dyy 34 -0.742209 5 Xe dxx + 31 0.338752 5 Xe dyy 39 -0.271782 5 Xe dzz + 28 -0.247880 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.119773D+00 Symmetry=ag + MO Center= 1.0D-18, -3.3D-26, 1.1D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.862350 5 Xe s 34 -2.749407 5 Xe dxx + 37 -2.749413 5 Xe dyy 39 -2.749402 5 Xe dzz + 28 1.475348 5 Xe dxx 31 1.475346 5 Xe dyy + 33 1.475350 5 Xe dzz 5 -1.300941 5 Xe s + 4 1.199612 5 Xe s 2 -0.153772 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.650815 -10.325407 -10.325407 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.650608 -10.325304 -10.325304 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.651022 -10.325511 -10.325511 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.307 0.144 12.282 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 3.3 + 2 2 0 0.13E-01 0.57E-03 3.3 + 3 3 0 0.17E-03 0.16E-03 3.3 + 4 4 1 0.17E-05 0.12E-07 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7252.187266043550 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.459798214 a.u. 12.5118 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.01641 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.31668 + + Occ. 27 b2u --- Virt. 28 ag -0.99908 + + Target root = 1 + Target symmetry = none + Ground state energy = -7252.187266043550 + Excitation energy = 0.459798213728 + Excited state energy = -7251.727467829823 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.307 0.144 12.282 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.14E-01 0.10+100 3.3 + 2 2 0 0.20E-02 0.44E-03 3.3 + 3 3 0 0.11E-03 0.19E-04 3.3 + 4 4 1 0.14E-06 0.11E-07 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7252.187266043550 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.437599900 a.u. 11.9077 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag -0.99855 + + Target root = 1 + Target symmetry = none + Ground state energy = -7252.187266043550 + Excitation energy = 0.437599899767 + Excited state energy = -7251.749666143783 + + + Task times cpu: 40.0s wall: 40.0s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3127.2 + Time prior to 1st pass: 3127.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.9948535337 -7.23D+03 1.53D-02 2.99D+00 3129.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.9991251305 -4.27D-03 6.07D-03 4.12D-03 3131.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.9993812445 -2.56D-04 2.63D-03 2.23D-03 3133.0 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.9997259094 -3.45D-04 6.89D-06 1.13D-08 3135.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.9997259107 -1.25D-09 1.55D-06 5.77D-10 3137.1 + + + Total DFT energy = -7234.999725910674 + One electron energy = -9932.133494708538 + Coulomb energy = 2879.753812549312 + Exchange-Corr. energy = -182.620043751448 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000163934 + + Total iterative time = 9.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.128756D+00 Symmetry=b3u + MO Center= -9.2D-10, 7.9D-19, -9.2D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190812 5 Xe px 10 0.731892 5 Xe px + 7 -0.214635 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.128754D+00 Symmetry=b2u + MO Center= -7.0D-19, 8.1D-10, -7.0D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190812 5 Xe py 11 0.731892 5 Xe py + 8 -0.214635 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.325575D+00 Symmetry=ag + MO Center= -4.6D-24, 1.5D-24, 6.2D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.042028 5 Xe dzz 28 -0.762831 5 Xe dxx + 27 -0.416665 5 Xe dzz 22 0.305026 5 Xe dxx + 31 -0.279196 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.325575D+00 Symmetry=b2g + MO Center= -7.4D-20, -2.4D-29, -7.3D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868521 5 Xe dxz 24 -0.747147 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.325573D+00 Symmetry=b3g + MO Center= 2.1D-29, 6.4D-20, -5.6D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868521 5 Xe dyz 26 -0.747147 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.325572D+00 Symmetry=b1g + MO Center= -5.6D-20, 6.3D-20, 2.1D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868521 5 Xe dxy 23 -0.747147 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.325572D+00 Symmetry=ag + MO Center= 2.2D-24, 2.8D-24, 8.5D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.042036 5 Xe dyy 28 -0.762810 5 Xe dxx + 25 -0.416669 5 Xe dyy 22 0.305017 5 Xe dxx + 33 -0.279227 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.641500D-01 Symmetry=ag + MO Center= 1.6D-25, -1.3D-25, 1.7D-25, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697938 5 Xe s 4 0.616132 5 Xe s + 6 -0.415958 5 Xe s 3 -0.284862 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.058505D-01 Symmetry=b1u + MO Center= 8.7D-20, -8.6D-20, -2.0D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940632 5 Xe pz 15 0.557604 5 Xe pz + 12 0.251419 5 Xe pz 21 0.238712 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.058397D-01 Symmetry=b3u + MO Center= -2.0D-11, -8.6D-20, 8.5D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.940655 5 Xe px 13 0.557612 5 Xe px + 10 0.251423 5 Xe px 19 0.238687 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.058289D-01 Symmetry=b2u + MO Center= 8.5D-20, 2.0D-11, 8.3D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.940677 5 Xe py 14 0.557621 5 Xe py + 11 0.251427 5 Xe py 20 0.238663 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.475512D-01 Symmetry=ag + MO Center= -4.0D-09, 1.9D-09, -8.8D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.953364 5 Xe s 5 1.737417 5 Xe s + 34 -1.231554 5 Xe dxx 37 -1.231643 5 Xe dyy + 39 -1.231465 5 Xe dzz 4 0.742891 5 Xe s + 28 0.667059 5 Xe dxx 31 0.667029 5 Xe dyy + 33 0.667088 5 Xe dzz 3 -0.387688 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.850801D-01 Symmetry=b1u + MO Center= 4.6D-20, -3.9D-20, 8.9D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338906 5 Xe pz 18 1.217768 5 Xe pz + 15 0.489846 5 Xe pz 12 0.209410 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.851118D-01 Symmetry=b3u + MO Center= 4.0D-09, -1.7D-19, 2.0D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338910 5 Xe px 16 1.217751 5 Xe px + 13 0.489836 5 Xe px 10 0.209405 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.851434D-01 Symmetry=b2u + MO Center= 8.5D-20, -1.9D-09, 8.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338914 5 Xe py 17 1.217733 5 Xe py + 14 0.489825 5 Xe py 11 0.209400 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.640437D-01 Symmetry=ag + MO Center= -4.9D-26, -6.2D-26, -1.3D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013846 5 Xe dzz 34 -0.742066 5 Xe dxx + 33 0.342645 5 Xe dzz 37 -0.271485 5 Xe dyy + 28 -0.250945 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.640452D-01 Symmetry=b2g + MO Center= 8.5D-36, 2.5D-35, 1.0D-33, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817828 5 Xe dxz 30 0.614521 5 Xe dxz + 24 -0.218388 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.640534D-01 Symmetry=b3g + MO Center= -1.9D-35, -3.5D-35, 5.4D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817828 5 Xe dyz 32 0.614520 5 Xe dyz + 26 -0.218388 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.640615D-01 Symmetry=b1g + MO Center= 6.4D-34, -1.0D-33, -4.2D-38, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817828 5 Xe dxy 29 0.614520 5 Xe dxy + 23 -0.218388 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.640630D-01 Symmetry=ag + MO Center= -1.1D-25, -7.5D-26, 4.8D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013677 5 Xe dyy 34 -0.742185 5 Xe dxx + 31 0.342764 5 Xe dyy 39 -0.271789 5 Xe dzz + 28 -0.250808 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.128775D+00 Symmetry=ag + MO Center= -1.1D-23, 7.8D-24, -1.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.812196 5 Xe s 34 -2.739269 5 Xe dxx + 37 -2.739275 5 Xe dyy 39 -2.739263 5 Xe dzz + 28 1.483567 5 Xe dxx 31 1.483565 5 Xe dyy + 33 1.483569 5 Xe dzz 5 -1.338435 5 Xe s + 4 1.214066 5 Xe s 2 -0.154051 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.727255 -10.363627 -10.363627 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.727045 -10.363522 -10.363522 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.727465 -10.363732 -10.363732 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.306 0.148 12.337 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 3.6 + 2 2 0 0.12E-01 0.45E-03 3.6 + 3 3 0 0.19E-03 0.11E-03 3.6 + 4 4 1 0.25E-05 0.11E-07 3.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.999725910674 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.462764915 a.u. 12.5925 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.02136 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.32183 + + Occ. 27 b2u --- Virt. 28 ag -0.99920 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.999725910674 + Excitation energy = 0.462764915089 + Excited state energy = -7234.536960995584 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.306 0.148 12.337 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 3.6 + 2 2 0 0.39E-02 0.61E-03 3.6 + 3 3 0 0.15E-03 0.63E-04 3.6 + 4 4 1 0.43E-06 0.12E-07 3.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.999725910674 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.443454227 a.u. 12.0670 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99695 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.999725910674 + Excitation energy = 0.443454227452 + Excited state energy = -7234.556271683222 + + + Task times cpu: 40.9s wall: 41.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3168.2 + Time prior to 1st pass: 3168.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.1038308411 -7.23D+03 1.02D-02 1.23D+00 3170.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.1061306705 -2.30D-03 2.79D-03 1.21D-03 3172.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.1062560137 -1.25D-04 1.02D-03 4.00D-04 3175.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.1063103306 -5.43D-05 1.53D-05 5.89D-08 3177.6 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.1063103403 -9.74D-09 1.03D-06 1.37D-10 3180.0 + + + Total DFT energy = -7234.106310340341 + One electron energy = -9931.751214528884 + Coulomb energy = 2879.368185736919 + Exchange-Corr. energy = -181.723281548376 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164159 + + Total iterative time = 11.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.354810D+00 Symmetry=b3u + MO Center= -6.5D-10, 4.1D-19, -4.8D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190409 5 Xe px 10 0.731111 5 Xe px + 7 -0.214334 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.354808D+00 Symmetry=b2u + MO Center= -3.6D-19, 5.8D-10, -3.6D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190410 5 Xe py 11 0.731111 5 Xe py + 8 -0.214334 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.442663D+00 Symmetry=ag + MO Center= -2.0D-24, 6.3D-25, 2.7D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041662 5 Xe dzz 28 -0.762561 5 Xe dxx + 27 -0.416254 5 Xe dzz 22 0.304723 5 Xe dxx + 31 -0.279101 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.442663D+00 Symmetry=b2g + MO Center= -3.8D-20, -8.9D-30, -3.8D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.867863 5 Xe dxz 24 -0.746408 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.442661D+00 Symmetry=b3g + MO Center= 7.6D-30, 3.3D-20, -2.9D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867863 5 Xe dyz 26 -0.746408 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.442660D+00 Symmetry=b1g + MO Center= -2.9D-20, 3.2D-20, 7.7D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.867864 5 Xe dxy 23 -0.746408 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.442660D+00 Symmetry=ag + MO Center= 8.9D-25, 1.1D-24, 3.4D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041669 5 Xe dyy 28 -0.762543 5 Xe dxx + 25 -0.416256 5 Xe dyy 22 0.304716 5 Xe dxx + 33 -0.279126 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.431232D-01 Symmetry=ag + MO Center= -2.7D-10, 2.5D-10, -2.7D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695153 5 Xe s 4 0.589475 5 Xe s + 6 -0.442183 5 Xe s 3 -0.282125 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.512125D-01 Symmetry=b1u + MO Center= 2.5D-20, -2.7D-20, 2.6D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.939716 5 Xe pz 15 0.557865 5 Xe pz + 12 0.251349 5 Xe pz 21 0.239724 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.512020D-01 Symmetry=b3u + MO Center= 2.6D-10, -2.7D-20, 2.4D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.939738 5 Xe px 13 0.557874 5 Xe px + 10 0.251352 5 Xe px 19 0.239700 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.511915D-01 Symmetry=b2u + MO Center= 2.8D-20, -2.3D-10, 2.7D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.939760 5 Xe py 14 0.557883 5 Xe py + 11 0.251356 5 Xe py 20 0.239676 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.786172D-01 Symmetry=ag + MO Center= -2.8D-09, 1.3D-09, -5.4D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.991762 5 Xe s 5 1.738666 5 Xe s + 34 -1.250113 5 Xe dxx 37 -1.250192 5 Xe dyy + 39 -1.250035 5 Xe dzz 4 0.736481 5 Xe s + 28 0.668147 5 Xe dxx 31 0.668120 5 Xe dyy + 33 0.668174 5 Xe dzz 3 -0.388017 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.185868D-01 Symmetry=b1u + MO Center= 2.0D-20, -1.7D-20, 5.4D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338726 5 Xe pz 18 1.218485 5 Xe pz + 15 0.490601 5 Xe pz 12 0.209556 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.186182D-01 Symmetry=b3u + MO Center= 2.8D-09, -7.5D-20, 9.0D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338730 5 Xe px 16 1.218468 5 Xe px + 13 0.490591 5 Xe px 10 0.209552 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.186496D-01 Symmetry=b2u + MO Center= 3.7D-20, -1.3D-09, 3.7D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338735 5 Xe py 17 1.218451 5 Xe py + 14 0.490581 5 Xe py 11 0.209547 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.103803D-01 Symmetry=ag + MO Center= 7.9D-26, 8.3D-27, 2.9D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013829 5 Xe dzz 34 -0.742061 5 Xe dxx + 33 0.343783 5 Xe dzz 37 -0.271499 5 Xe dyy + 28 -0.251767 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.103817D-01 Symmetry=b2g + MO Center= -1.3D-34, -7.7D-36, -1.9D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817809 5 Xe dxz 30 0.616551 5 Xe dxz + 24 -0.219053 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.103898D-01 Symmetry=b3g + MO Center= -6.4D-36, 8.7D-35, 1.0D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817809 5 Xe dyz 32 0.616551 5 Xe dyz + 26 -0.219053 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.103979D-01 Symmetry=b1g + MO Center= 7.7D-35, 2.1D-34, 6.4D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817809 5 Xe dxy 29 0.616550 5 Xe dxy + 23 -0.219053 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.103994D-01 Symmetry=ag + MO Center= 6.8D-27, 9.3D-27, -1.5D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013674 5 Xe dyy 34 -0.742174 5 Xe dxx + 31 0.343890 5 Xe dyy 39 -0.271768 5 Xe dzz + 28 -0.251645 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.186939D+00 Symmetry=ag + MO Center= -4.8D-25, 4.9D-24, -1.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.801766 5 Xe s 34 -2.747825 5 Xe dxx + 37 -2.747830 5 Xe dyy 39 -2.747819 5 Xe dzz + 28 1.541442 5 Xe dxx 31 1.541440 5 Xe dyy + 33 1.541444 5 Xe dzz 5 -1.399334 5 Xe s + 4 1.322594 5 Xe s 2 -0.152067 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.772038 -10.386019 -10.386019 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.771833 -10.385917 -10.385917 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.772243 -10.386121 -10.386121 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.351 0.179 14.417 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 7.0 + 2 2 0 0.78E-02 0.33E-03 6.6 + 3 3 0 0.26E-03 0.13E-04 6.6 + 4 4 1 0.61E-05 0.15E-07 6.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.106310340341 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.473023822 a.u. 12.8716 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03215 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33595 + + Occ. 27 b2u --- Virt. 28 ag 0.99958 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.106310340341 + Excitation energy = 0.473023822036 + Excited state energy = -7233.633286518305 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.351 0.179 14.417 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.29E-01 0.10+100 6.6 + 2 2 0 0.34E-02 0.13E-02 6.6 + 3 3 0 0.24E-02 0.11E-03 6.6 + 4 4 0 0.16E-03 0.44E-05 6.6 + 5 5 1 0.11E-05 0.54E-08 6.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.106310340341 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.452929730 a.u. 12.3249 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99683 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.106310340341 + Excitation energy = 0.452929729845 + Excited state energy = -7233.653380610496 + + + Task times cpu: 74.0s wall: 74.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3242.1 + Time prior to 1st pass: 3242.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769388 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7243.0905891349 -7.24D+03 1.96D-02 7.00D-01 3244.2 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7243.0938874591 -3.30D-03 8.67D-03 9.29D-03 3246.2 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7243.0945234365 -6.36D-04 3.55D-03 3.74D-03 3248.2 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7243.0950885565 -5.65D-04 1.40D-04 4.44D-06 3250.3 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7243.0950895208 -9.64D-07 3.65D-06 4.24D-09 3252.3 + + + Total DFT energy = -7243.095089520797 + One electron energy = -9933.436279251831 + Coulomb energy = 2881.126526321152 + Exchange-Corr. energy = -190.785336590118 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000162695 + + Total iterative time = 10.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.186981D+00 Symmetry=b3u + MO Center= -1.3D-09, 1.4D-18, -1.7D-18, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.193633 5 Xe px 10 0.731138 5 Xe px + 7 -0.214013 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.186979D+00 Symmetry=b2u + MO Center= -1.3D-18, 1.1D-09, -1.3D-18, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.193633 5 Xe py 11 0.731139 5 Xe py + 8 -0.214013 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.367317D+00 Symmetry=ag + MO Center= -1.1D-23, 3.7D-24, 1.6D-23, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.043556 5 Xe dzz 28 -0.763961 5 Xe dxx + 27 -0.415539 5 Xe dzz 22 0.304206 5 Xe dxx + 31 -0.279594 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.367316D+00 Symmetry=b2g + MO Center= -1.5D-19, -6.8D-29, -1.5D-19, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.871265 5 Xe dxz 24 -0.745129 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.367315D+00 Symmetry=b3g + MO Center= 5.8D-29, 1.3D-19, -1.1D-19, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.871265 5 Xe dyz 26 -0.745129 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.367314D+00 Symmetry=b1g + MO Center= -1.1D-19, 1.3D-19, 5.8D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.871266 5 Xe dxy 23 -0.745129 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.367313D+00 Symmetry=ag + MO Center= 5.7D-24, 6.9D-24, 2.1D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.043570 5 Xe dyy 28 -0.763921 5 Xe dxx + 25 -0.415545 5 Xe dyy 22 0.304190 5 Xe dxx + 33 -0.279650 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.677421D-01 Symmetry=ag + MO Center= -5.9D-10, 5.3D-10, -5.9D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692806 5 Xe s 4 0.620823 5 Xe s + 6 -0.401112 5 Xe s 3 -0.280054 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.105911D-01 Symmetry=b1u + MO Center= 2.2D-20, -3.5D-20, 5.7D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.943117 5 Xe pz 15 0.554985 5 Xe pz + 12 0.249077 5 Xe pz 21 0.235957 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.105804D-01 Symmetry=b3u + MO Center= 5.7D-10, -3.5D-20, 1.9D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943140 5 Xe px 13 0.554993 5 Xe px + 10 0.249081 5 Xe px 19 0.235932 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.105696D-01 Symmetry=b2u + MO Center= 4.0D-20, -5.1D-10, 3.7D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.943162 5 Xe py 14 0.555002 5 Xe py + 11 0.249084 5 Xe py 20 0.235907 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.459284D-01 Symmetry=ag + MO Center= -4.7D-09, 2.4D-09, -1.4D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.967172 5 Xe s 5 1.731427 5 Xe s + 34 -1.238401 5 Xe dxx 37 -1.238494 5 Xe dyy + 39 -1.238308 5 Xe dzz 4 0.751603 5 Xe s + 28 0.674440 5 Xe dxx 31 0.674409 5 Xe dyy + 33 0.674471 5 Xe dzz 3 -0.385346 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.830768D-01 Symmetry=b1u + MO Center= 1.0D-19, -8.8D-20, 1.4D-09, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339388 5 Xe pz 18 -1.215800 5 Xe pz + 15 -0.486153 5 Xe pz 12 -0.206889 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.831085D-01 Symmetry=b3u + MO Center= 4.7D-09, -2.9D-19, 3.4D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339392 5 Xe px 16 -1.215783 5 Xe px + 13 -0.486143 5 Xe px 10 -0.206885 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.831403D-01 Symmetry=b2u + MO Center= 1.5D-19, -2.4D-09, 1.5D-19, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339396 5 Xe py 17 -1.215766 5 Xe py + 14 -0.486133 5 Xe py 11 -0.206880 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.569623D-01 Symmetry=ag + MO Center= -4.7D-25, 1.0D-25, 2.6D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013884 5 Xe dzz 34 -0.742086 5 Xe dxx + 33 0.338065 5 Xe dzz 37 -0.271488 5 Xe dyy + 28 -0.247598 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.569638D-01 Symmetry=b2g + MO Center= 6.1D-35, 3.3D-35, -1.5D-33, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817888 5 Xe dxz 30 0.606314 5 Xe dxz + 24 -0.214352 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.569719D-01 Symmetry=b3g + MO Center= -7.3D-39, -4.9D-36, 9.6D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817888 5 Xe dyz 32 0.606314 5 Xe dyz + 26 -0.214352 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.569801D-01 Symmetry=b1g + MO Center= 8.2D-34, 1.3D-33, -2.9D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817888 5 Xe dxy 29 0.606314 5 Xe dxy + 23 -0.214352 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.569816D-01 Symmetry=ag + MO Center= 2.0D-25, 2.3D-26, 1.5D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013706 5 Xe dyy 34 -0.742214 5 Xe dxx + 31 0.338190 5 Xe dyy 39 -0.271803 5 Xe dzz + 28 -0.247456 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.130198D+00 Symmetry=ag + MO Center= 1.1D-23, 1.0D-23, 4.4D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.797486 5 Xe s 34 -2.733092 5 Xe dxx + 37 -2.733098 5 Xe dyy 39 -2.733086 5 Xe dzz + 28 1.469840 5 Xe dxx 31 1.469837 5 Xe dyy + 33 1.469842 5 Xe dzz 5 -1.334474 5 Xe s + 4 1.191218 5 Xe s 2 -0.153879 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.670938 -10.335469 -10.335469 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.670730 -10.335365 -10.335365 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.671147 -10.335574 -10.335574 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26208370 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.311 0.146 12.422 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 3.6 + 2 2 0 0.12E-01 0.45E-03 3.6 + 3 3 0 0.20E-03 0.97E-04 3.4 + 4 4 1 0.28E-05 0.15E-07 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7243.095089520797 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.465270117 a.u. 12.6606 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.01115 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.31714 + + Occ. 27 b2u --- Virt. 28 ag -0.99919 + + Target root = 1 + Target symmetry = none + Ground state energy = -7243.095089520797 + Excitation energy = 0.465270117277 + Excited state energy = -7242.629819403521 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.311 0.146 12.422 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.18E-01 0.10+100 3.4 + 2 2 0 0.37E-02 0.63E-03 3.4 + 3 3 0 0.28E-03 0.84E-04 3.4 + 4 4 1 0.91E-06 0.46E-07 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7243.095089520797 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.445454386 a.u. 12.1214 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99670 + + Target root = 1 + Target symmetry = none + Ground state energy = -7243.095089520797 + Excitation energy = 0.445454385597 + Excited state energy = -7242.649635135201 + + + Task times cpu: 39.9s wall: 40.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3280.8 + Time prior to 1st pass: 3280.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774738 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.6865657386 -7.23D+03 1.30D-02 2.12D+00 3282.5 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.6903160729 -3.75D-03 4.29D-03 2.07D-03 3284.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.6904968219 -1.81D-04 1.77D-03 1.09D-03 3285.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.6906666265 -1.70D-04 3.80D-05 3.02D-07 3287.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.6906666917 -6.52D-08 3.23D-06 2.41D-09 3289.0 + + + Total DFT energy = -7233.690666691714 + One electron energy = -9931.704384529685 + Coulomb energy = 2879.311004417349 + Exchange-Corr. energy = -181.297286579377 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000163653 + + Total iterative time = 8.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.286699D+00 Symmetry=b3u + MO Center= -3.8D-10, 1.7D-19, -2.0D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189486 5 Xe px 10 0.731452 5 Xe px + 7 -0.214508 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.286698D+00 Symmetry=b2u + MO Center= -1.5D-19, 3.3D-10, -1.5D-19, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189486 5 Xe py 11 0.731452 5 Xe py + 8 -0.214508 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.384863D+00 Symmetry=ag + MO Center= -6.2D-25, 2.1D-25, 9.5D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041150 5 Xe dzz 28 -0.762174 5 Xe dxx + 27 -0.416668 5 Xe dzz 22 0.305022 5 Xe dxx + 31 -0.278975 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.384862D+00 Symmetry=b2g + MO Center= -1.5D-20, -1.7D-30, -1.4D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.866938 5 Xe dxz 24 -0.747148 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.384861D+00 Symmetry=b3g + MO Center= 1.6D-30, 1.3D-20, -1.1D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.866938 5 Xe dyz 26 -0.747148 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.384860D+00 Symmetry=b1g + MO Center= -1.1D-20, 1.2D-20, 1.6D-30, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.866938 5 Xe dxy 23 -0.747148 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.384859D+00 Symmetry=ag + MO Center= 3.2D-25, 3.9D-25, 1.4D-25, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041149 5 Xe dyy 28 -0.762175 5 Xe dxx + 25 -0.416668 5 Xe dyy 22 0.305022 5 Xe dxx + 33 -0.278975 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-6.991442D-01 Symmetry=ag + MO Center= -1.2D-10, 1.1D-10, -1.2D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.705531 5 Xe s 4 0.601376 5 Xe s + 6 -0.421196 5 Xe s 3 -0.286108 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.175306D-01 Symmetry=b1u + MO Center= 4.1D-20, -4.3D-20, 1.0D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940881 5 Xe pz 15 0.559486 5 Xe pz + 12 0.252480 5 Xe pz 21 0.238447 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.175199D-01 Symmetry=b3u + MO Center= 1.0D-10, -4.2D-20, 4.0D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.940903 5 Xe px 13 0.559495 5 Xe px + 10 0.252483 5 Xe px 19 0.238422 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.175093D-01 Symmetry=b2u + MO Center= 4.5D-20, -9.7D-11, 4.4D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.940925 5 Xe py 14 0.559504 5 Xe py + 11 0.252487 5 Xe py 20 0.238398 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.549495D-01 Symmetry=ag + MO Center= -2.9D-09, 1.1D-09, 1.6D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.943759 5 Xe s 5 1.747842 5 Xe s + 34 -1.225862 5 Xe dxx 37 -1.225947 5 Xe dyy + 39 -1.225777 5 Xe dzz 4 0.717834 5 Xe s + 28 0.652674 5 Xe dxx 31 0.652645 5 Xe dyy + 33 0.652703 5 Xe dzz 3 -0.387354 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 1.942836D-01 Symmetry=b1u + MO Center= 7.0D-21, -7.6D-21, -1.5D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338955 5 Xe pz 18 1.217592 5 Xe pz + 15 0.490913 5 Xe pz 12 0.210017 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 1.943153D-01 Symmetry=b3u + MO Center= 2.9D-09, -4.0D-20, 4.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338960 5 Xe px 16 1.217575 5 Xe px + 13 0.490903 5 Xe px 10 0.210012 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 1.943469D-01 Symmetry=b2u + MO Center= 2.2D-20, -1.1D-09, 2.2D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338964 5 Xe py 17 1.217558 5 Xe py + 14 0.490892 5 Xe py 11 0.210007 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 2.786441D-01 Symmetry=ag + MO Center= 6.0D-26, 9.4D-27, -7.7D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013813 5 Xe dzz 34 -0.742052 5 Xe dxx + 33 0.345297 5 Xe dzz 37 -0.271479 5 Xe dyy + 28 -0.252883 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 2.786456D-01 Symmetry=b2g + MO Center= 5.5D-35, -1.7D-36, -1.2D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817778 5 Xe dxz 30 0.619272 5 Xe dxz + 24 -0.220420 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 2.786536D-01 Symmetry=b3g + MO Center= 2.5D-38, -3.3D-35, 4.1D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817778 5 Xe dyz 32 0.619272 5 Xe dyz + 26 -0.220420 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 2.786617D-01 Symmetry=b1g + MO Center= 7.2D-35, 6.9D-35, -1.3D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817778 5 Xe dxy 29 0.619272 5 Xe dxy + 23 -0.220420 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 2.786632D-01 Symmetry=ag + MO Center= -1.4D-25, -1.7D-26, -1.8D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013655 5 Xe dyy 34 -0.742158 5 Xe dxx + 31 0.345411 5 Xe dyy 39 -0.271779 5 Xe dzz + 28 -0.252751 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.146835D+00 Symmetry=ag + MO Center= 3.7D-24, 1.2D-24, -4.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.839503 5 Xe s 34 -2.755973 5 Xe dxx + 37 -2.755979 5 Xe dyy 39 -2.755968 5 Xe dzz + 28 1.538635 5 Xe dxx 31 1.538633 5 Xe dyy + 33 1.538638 5 Xe dzz 5 -1.376830 5 Xe s + 4 1.313721 5 Xe s 2 -0.152574 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.731339 -10.365669 -10.365669 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.731134 -10.365567 -10.365567 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.731544 -10.365772 -10.365772 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26213720 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.318 0.155 12.856 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.17E-01 0.10+100 3.7 + 2 2 0 0.97E-02 0.29E-03 3.6 + 3 3 1 0.86E-04 0.25E-04 3.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.690666691714 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.470673476 a.u. 12.8077 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.04017 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33950 + + Occ. 27 b2u --- Virt. 28 ag -0.99958 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.690666691714 + Excitation energy = 0.470673476176 + Excited state energy = -7233.219993215537 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.318 0.155 12.856 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.22E-01 0.10+100 3.6 + 2 2 0 0.40E-02 0.10E-02 3.6 + 3 3 0 0.22E-03 0.90E-04 3.6 + 4 4 1 0.15E-05 0.87E-08 3.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.690666691714 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.450643417 a.u. 12.2626 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99608 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.690666691714 + Excitation energy = 0.450643417314 + Excited state energy = -7233.240023274400 + + + Task times cpu: 34.4s wall: 34.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3315.2 + Time prior to 1st pass: 3315.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774738 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7234.4583121546 -7.23D+03 1.18D-02 2.47D+00 3316.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7234.4620250248 -3.71D-03 2.68D-03 1.54D-03 3318.3 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7234.4621673001 -1.42D-04 9.26D-04 3.35D-04 3319.9 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7234.4622089359 -4.16D-05 1.16D-05 3.65D-08 3321.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7234.4622089398 -3.96D-09 1.40D-06 2.22D-10 3323.0 + + + Total DFT energy = -7234.462208939850 + One electron energy = -9931.854547784751 + Coulomb energy = 2879.466698727348 + Exchange-Corr. energy = -182.074359882447 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000162977 + + Total iterative time = 7.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.367126D+00 Symmetry=b3u + MO Center= -6.8D-12, 4.6D-23, -5.4D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.189718 5 Xe px 10 0.731965 5 Xe px + 7 -0.214787 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.367125D+00 Symmetry=b2u + MO Center= -4.1D-23, 6.0D-12, -4.1D-23, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.189718 5 Xe py 11 0.731965 5 Xe py + 8 -0.214787 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.474997D+00 Symmetry=ag + MO Center= -5.0D-28, -7.4D-29, 9.6D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041856 5 Xe dzz 28 -0.762706 5 Xe dxx + 27 -0.416600 5 Xe dzz 22 0.304978 5 Xe dxx + 31 -0.279149 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.474997D+00 Symmetry=b2g + MO Center= -8.0D-24, -2.3D-35, -7.6D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.868212 5 Xe dxz 24 -0.747030 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.474995D+00 Symmetry=b3g + MO Center= 1.9D-35, 7.1D-24, -6.3D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.868212 5 Xe dyz 26 -0.747030 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.474994D+00 Symmetry=b1g + MO Center= -6.1D-24, 6.5D-24, 1.9D-35, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.868212 5 Xe dxy 23 -0.747030 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.474994D+00 Symmetry=ag + MO Center= 3.0D-28, 1.3D-27, 1.8D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041864 5 Xe dyy 28 -0.762683 5 Xe dxx + 25 -0.416604 5 Xe dyy 22 0.304969 5 Xe dxx + 33 -0.279182 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.714559D-01 Symmetry=ag + MO Center= -2.8D-10, 2.5D-10, -2.8D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.688968 5 Xe s 4 0.592928 5 Xe s + 6 -0.439193 5 Xe s 3 -0.281747 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.696249D-01 Symmetry=b1u + MO Center= -2.0D-20, 1.7D-20, 2.8D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.943539 5 Xe pz 15 0.560383 5 Xe pz + 12 0.252895 5 Xe pz 21 0.235520 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.696145D-01 Symmetry=b3u + MO Center= 2.8D-10, 1.7D-20, -2.0D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.943561 5 Xe px 13 0.560392 5 Xe px + 10 0.252899 5 Xe px 19 0.235496 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.696042D-01 Symmetry=b2u + MO Center= -1.5D-20, -2.5D-10, -1.5D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.943582 5 Xe py 14 0.560400 5 Xe py + 11 0.252902 5 Xe py 20 0.235472 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.913578D-01 Symmetry=ag + MO Center= -2.6D-09, 1.3D-09, -6.5D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.027058 5 Xe s 5 1.727296 5 Xe s + 34 -1.267749 5 Xe dxx 37 -1.267826 5 Xe dyy + 39 -1.267671 5 Xe dzz 4 0.757133 5 Xe s + 28 0.683214 5 Xe dxx 31 0.683188 5 Xe dyy + 33 0.683240 5 Xe dzz 3 -0.388491 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.303420D-01 Symmetry=b1u + MO Center= 2.3D-20, -1.9D-20, 6.5D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.339472 5 Xe pz 18 -1.215530 5 Xe pz + 15 -0.489283 5 Xe pz 12 -0.209262 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.303733D-01 Symmetry=b3u + MO Center= 2.6D-09, -7.3D-20, 8.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.339476 5 Xe px 16 -1.215514 5 Xe px + 13 -0.489273 5 Xe px 10 -0.209257 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.304047D-01 Symmetry=b2u + MO Center= 3.5D-20, -1.2D-09, 3.5D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.339481 5 Xe py 17 -1.215497 5 Xe py + 14 -0.489262 5 Xe py 11 -0.209253 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.249491D-01 Symmetry=ag + MO Center= 3.3D-25, -3.9D-26, -5.5D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013835 5 Xe dzz 34 -0.742063 5 Xe dxx + 33 0.343174 5 Xe dzz 37 -0.271504 5 Xe dyy + 28 -0.251320 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.249506D-01 Symmetry=b2g + MO Center= 1.3D-35, 7.7D-36, 3.6D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817819 5 Xe dxz 30 0.615459 5 Xe dxz + 24 -0.218745 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.249587D-01 Symmetry=b3g + MO Center= 6.2D-36, -2.0D-35, 3.7D-35, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817819 5 Xe dyz 32 0.615458 5 Xe dyz + 26 -0.218744 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.249668D-01 Symmetry=b1g + MO Center= 5.9D-35, 2.6D-35, -3.1D-37, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817819 5 Xe dxy 29 0.615458 5 Xe dxy + 23 -0.218744 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.249683D-01 Symmetry=ag + MO Center= -5.6D-26, 4.1D-26, -1.3D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013679 5 Xe dyy 34 -0.742181 5 Xe dxx + 31 0.343281 5 Xe dyy 39 -0.271766 5 Xe dzz + 28 -0.251199 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.210120D+00 Symmetry=ag + MO Center= -4.5D-24, 3.7D-25, -4.6D-25, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.773571 5 Xe s 34 -2.740381 5 Xe dxx + 37 -2.740387 5 Xe dyy 39 -2.740375 5 Xe dzz + 28 1.536993 5 Xe dxx 31 1.536991 5 Xe dyy + 33 1.536995 5 Xe dzz 5 -1.410348 5 Xe s + 4 1.315201 5 Xe s 2 -0.152922 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.717466 -10.358733 -10.358733 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.717265 -10.358632 -10.358632 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.717667 -10.358833 -10.358833 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26213720 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.370 0.191 15.265 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.20E-01 0.10+100 3.6 + 2 2 0 0.73E-02 0.40E-03 3.8 + 3 3 0 0.52E-03 0.31E-04 3.9 + 4 4 1 0.39E-04 0.67E-07 3.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.462208939850 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.479233014 a.u. 13.0406 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03115 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33970 + + Occ. 27 b2u --- Virt. 28 ag 0.99958 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.462208939850 + Excitation energy = 0.479233013578 + Excited state energy = -7233.982975926272 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.370 0.191 15.265 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.36E-01 0.10+100 3.9 + 2 2 0 0.39E-02 0.20E-02 3.8 + 3 3 0 0.43E-02 0.15E-03 3.8 + 4 4 0 0.45E-03 0.19E-04 3.9 + 5 5 1 0.43E-05 0.45E-07 3.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7234.462208939850 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.458859639 a.u. 12.4862 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99555 + + Target root = 1 + Target symmetry = none + Ground state energy = -7234.462208939850 + Excitation energy = 0.458859638591 + Excited state energy = -7234.003349301259 + + + Task times cpu: 42.9s wall: 42.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Xe user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Xe 1.40 123 6.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -7231.25406038 + + Non-variational initial energy + ------------------------------ + + Total energy = -7231.254059 + 1-e energy = -9930.471514 + 2-e energy = 2699.217456 + HOMO = -0.458175 + LUMO = 0.296206 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3358.2 + Time prior to 1st pass: 3358.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774738 + Stack Space remaining (MW): 13.11 13106872 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -7233.9308961664 -7.23D+03 9.25D-03 1.05D+00 3359.8 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -7233.9329911888 -2.10D-03 2.13D-03 8.26D-04 3361.4 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -7233.9330823176 -9.11D-05 7.37D-04 2.22D-04 3363.1 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -7233.9331105174 -2.82D-05 1.51D-05 5.18D-08 3364.7 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -7233.9331105263 -8.90D-09 1.49D-06 2.44D-10 3366.4 + + + Total DFT energy = -7233.933110526316 + One electron energy = -9931.629958225985 + Coulomb energy = 2879.243720490106 + Exchange-Corr. energy = -181.546872790438 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 54.000000164127 + + Total iterative time = 8.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 4.0 + b2g 2.0 2.0 + b2u 4.0 4.0 + b3g 2.0 2.0 + b3u 4.0 4.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 17 Occ=2.000000D+00 E=-5.381607D+00 Symmetry=b3u + MO Center= 1.5D-13, 3.9D-24, -4.5D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.190136 5 Xe px 10 0.731031 5 Xe px + 7 -0.214322 5 Xe px + + Vector 18 Occ=2.000000D+00 E=-5.381605D+00 Symmetry=b2u + MO Center= -3.5D-24, -1.3D-13, -3.8D-24, r^2= 1.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.190137 5 Xe py 11 0.731031 5 Xe py + 8 -0.214322 5 Xe py + + Vector 19 Occ=2.000000D+00 E=-2.465826D+00 Symmetry=ag + MO Center= -2.1D-28, 9.3D-29, 3.5D-28, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.041496 5 Xe dzz 28 -0.762440 5 Xe dxx + 27 -0.416277 5 Xe dzz 22 0.304741 5 Xe dxx + 31 -0.279056 5 Xe dyy + + Vector 20 Occ=2.000000D+00 E=-2.465826D+00 Symmetry=b2g + MO Center= -6.4D-24, -2.0D-36, -6.0D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.867566 5 Xe dxz 24 -0.746450 5 Xe dxz + + Vector 21 Occ=2.000000D+00 E=-2.465825D+00 Symmetry=b3g + MO Center= 1.9D-36, 5.8D-24, -5.2D-24, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.867566 5 Xe dyz 26 -0.746450 5 Xe dyz + + Vector 22 Occ=2.000000D+00 E=-2.465823D+00 Symmetry=b1g + MO Center= -4.9D-24, 5.2D-24, 1.6D-36, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.867566 5 Xe dxy 23 -0.746450 5 Xe dxy + + Vector 23 Occ=2.000000D+00 E=-2.465823D+00 Symmetry=ag + MO Center= 1.0D-28, 7.1D-29, 1.8D-29, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.041503 5 Xe dyy 28 -0.762421 5 Xe dxx + 25 -0.416280 5 Xe dyy 22 0.304733 5 Xe dxx + 33 -0.279082 5 Xe dzz + + Vector 24 Occ=2.000000D+00 E=-7.690736D-01 Symmetry=ag + MO Center= -2.4D-10, 2.2D-10, -2.4D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.690474 5 Xe s 4 0.586864 5 Xe s + 6 -0.453585 5 Xe s 3 -0.281185 5 Xe s + + Vector 25 Occ=2.000000D+00 E=-3.685314D-01 Symmetry=b1u + MO Center= -1.5D-20, 1.3D-20, 2.4D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.940298 5 Xe pz 15 0.558493 5 Xe pz + 12 0.251692 5 Xe pz 21 0.239086 5 Xe pz + + Vector 26 Occ=2.000000D+00 E=-3.685210D-01 Symmetry=b3u + MO Center= 2.4D-10, 1.3D-20, -1.5D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.940320 5 Xe px 13 0.558502 5 Xe px + 10 0.251696 5 Xe px 19 0.239062 5 Xe px + + Vector 27 Occ=2.000000D+00 E=-3.685106D-01 Symmetry=b2u + MO Center= -1.2D-20, -2.2D-10, -1.2D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.940341 5 Xe py 14 0.558510 5 Xe py + 11 0.251699 5 Xe py 20 0.239038 5 Xe py + + Vector 28 Occ=0.000000D+00 E= 1.910469D-01 Symmetry=ag + MO Center= -2.4D-09, 1.1D-09, -4.8D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.004768 5 Xe s 5 1.736580 5 Xe s + 34 -1.256941 5 Xe dxx 37 -1.257017 5 Xe dyy + 39 -1.256865 5 Xe dzz 4 0.742764 5 Xe s + 28 0.672625 5 Xe dxx 31 0.672599 5 Xe dyy + 33 0.672651 5 Xe dzz 3 -0.388637 5 Xe s + + Vector 29 Occ=0.000000D+00 E= 2.311449D-01 Symmetry=b1u + MO Center= 1.4D-20, -1.2D-20, 4.7D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.338840 5 Xe pz 18 1.218039 5 Xe pz + 15 0.490546 5 Xe pz 12 0.209566 5 Xe pz + + Vector 30 Occ=0.000000D+00 E= 2.311762D-01 Symmetry=b3u + MO Center= 2.4D-09, -5.7D-20, 6.8D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.338845 5 Xe px 16 1.218022 5 Xe px + 13 0.490535 5 Xe px 10 0.209561 5 Xe px + + Vector 31 Occ=0.000000D+00 E= 2.312076D-01 Symmetry=b2u + MO Center= 2.6D-20, -1.1D-09, 2.6D-20, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -1.338849 5 Xe py 17 1.218005 5 Xe py + 14 0.490525 5 Xe py 11 0.209557 5 Xe py + + Vector 32 Occ=0.000000D+00 E= 3.272286D-01 Symmetry=ag + MO Center= -8.2D-26, 3.9D-26, 9.0D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.013822 5 Xe dzz 34 -0.742057 5 Xe dxx + 33 0.344280 5 Xe dzz 37 -0.271504 5 Xe dyy + 28 -0.252128 5 Xe dxx + + Vector 33 Occ=0.000000D+00 E= 3.272301D-01 Symmetry=b2g + MO Center= 2.5D-34, 6.8D-36, 9.0D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.817799 5 Xe dxz 30 0.617440 5 Xe dxz + 24 -0.219448 5 Xe dxz + + Vector 34 Occ=0.000000D+00 E= 3.272382D-01 Symmetry=b3g + MO Center= -5.7D-36, -2.2D-34, 2.2D-34, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.817799 5 Xe dyz 32 0.617440 5 Xe dyz + 26 -0.219448 5 Xe dyz + + Vector 35 Occ=0.000000D+00 E= 3.272462D-01 Symmetry=b1g + MO Center= 2.2D-34, -7.3D-34, -5.6D-36, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.817799 5 Xe dxy 29 0.617439 5 Xe dxy + 23 -0.219448 5 Xe dxy + + Vector 36 Occ=0.000000D+00 E= 3.272477D-01 Symmetry=ag + MO Center= -6.0D-26, -3.1D-26, -9.9D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.013670 5 Xe dyy 34 -0.742170 5 Xe dxx + 31 0.344384 5 Xe dyy 39 -0.271761 5 Xe dzz + 28 -0.252010 5 Xe dxx + + Vector 37 Occ=0.000000D+00 E= 1.205537D+00 Symmetry=ag + MO Center= -1.4D-23, 3.8D-24, -3.4D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.793945 5 Xe s 34 -2.747403 5 Xe dxx + 37 -2.747409 5 Xe dyy 39 -2.747397 5 Xe dzz + 28 1.548730 5 Xe dxx 31 1.548728 5 Xe dyy + 33 1.548732 5 Xe dzz 5 -1.410258 5 Xe s + 4 1.336692 5 Xe s 2 -0.151878 5 Xe s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -27.000000 54.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.775366 -10.387683 -10.387683 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.775163 -10.387581 -10.387581 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.775569 -10.387784 -10.387784 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Restricted singlets & triplets + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + No. of roots : 1 + Max subspacesize : 4200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212879 doubles + Available MA space size is 26213720 doubles + Length of a trial vector is 324 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 4099455 doubles + Estimated peak MA usage is 600 doubles + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.369 0.191 15.226 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.19E-01 0.10+100 3.9 + 2 2 0 0.71E-02 0.36E-03 3.9 + 3 3 0 0.45E-03 0.20E-04 3.8 + 4 4 1 0.23E-04 0.38E-07 3.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.933110526316 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.475889909 a.u. 12.9496 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.03347 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.33885 + + Occ. 27 b2u --- Virt. 28 ag 0.99960 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.933110526316 + Excitation energy = 0.475889909284 + Excited state energy = -7233.457220617032 + + + 1 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2u -0.369 0.191 15.226 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted triplet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 1 0 0.33E-01 0.10+100 3.8 + 2 2 0 0.36E-02 0.17E-02 3.9 + 3 3 0 0.36E-02 0.10E-03 3.9 + 4 4 0 0.38E-03 0.12E-04 3.8 + 5 5 1 0.42E-05 0.31E-07 3.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -7233.933110526316 a.u. + + ---------------------------------------------------------------------------- + Root 1 triplet b2u 0.455561746 a.u. 12.3965 eV + ---------------------------------------------------------------------------- + Transition Moments Spin forbidden + Oscillator Strength Spin forbidden + + Occ. 27 b2u --- Virt. 28 ag 0.99669 + + Target root = 1 + Target symmetry = none + Ground state energy = -7233.933110526316 + Excitation energy = 0.455561745637 + Excited state energy = -7233.477548780679 + + + Task times cpu: 43.5s wall: 43.6s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2.61e+04 2.61e+04 3.48e+07 8.54e+05 8.45e+06 1908 0 4.41e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 3.93e+09 3.26e+08 1.11e+09 2.32e+07 0.00e+00 3.52e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 21933576 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 48 + current total bytes 0 0 + maximum total bytes 4275352 32216776 + maximum total K-bytes 4276 32217 + maximum total M-bytes 5 33 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 3400.9s wall: 3414.4s diff --git a/QA/tests/nwxc_mx_tddft_3he/nwxc_mx_tddft_3he.nw b/QA/tests/nwxc_mx_tddft_3he/nwxc_mx_tddft_3he.nw new file mode 100644 index 0000000000..0bb579d727 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_3he/nwxc_mx_tddft_3he.nw @@ -0,0 +1,1196 @@ +# $Id: nwxc_nwdft_3he.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + He 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +# Uncontracted the 2 outer S-functions from the core shell. +basis + He S + 221.3880300 0.0027491 + 33.2619660 0.0208658 + 7.5616549 0.0970588 + He S + 2.0855990 0.2807289 + He S + 0.6143392 0.4742218 + He S + 0.1829212 1.0000000 +end + +tddft + cis + nroots 2 + print diagonization contract +end + +# LDA exchange + +dft + mult 3 + odft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + mult 3 + odft + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 3 + odft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 3 + odft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 3 +# odft +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 3 + odft + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 3 + odft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# mult 3 +# odft +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + mult 3 + odft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + mult 3 + odft + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + mult 3 + odft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + mult 3 + odft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_3he/nwxc_mx_tddft_3he.out b/QA/tests/nwxc_mx_tddft_3he/nwxc_mx_tddft_3he.out new file mode 100644 index 0000000000..85452283b1 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_3he/nwxc_mx_tddft_3he.out @@ -0,0 +1,20042 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_3he.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_3he.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + He 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +# Uncontracted the 2 outer S-functions from the core shell. +basis + He S + 221.3880300 0.0027491 + 33.2619660 0.0208658 + 7.5616549 0.0970588 + He S + 2.0855990 0.2807289 + He S + 0.6143392 0.4742218 + He S + 0.1829212 1.0000000 +end + +tddft + cis + nroots 2 +end + +# LDA exchange + +dft + mult 3 + odft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + mult 3 + odft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + mult 3 + odft + vectors input atomic + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 3 + odft + direct + vectors input atomic + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 3 + odft + direct + vectors input atomic + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 3 +# odft +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 3 + odft + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 3 + odft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 3 + odft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 3 + odft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 3 + odft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hcth +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# mult 3 +# odft +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + mult 3 + odft + vectors input atomic + xc s12g +end +task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# mult 3 +# odft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + mult 3 + odft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + mult 3 + odft + vectors input atomic + xc hse03 +end +task tddft energy + +dft + mult 3 + odft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + mult 3 + odft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Thu Mar 20 16:38:54 2014 + + compiled = Thu_Mar_20_16:34:14_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_3he.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 He 2.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + He 4.002600 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + He 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + He (Helium) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.21388030E+02 0.002749 + 1 S 3.32619660E+01 0.020866 + 1 S 7.56165490E+00 0.097059 + + 2 S 2.08559900E+00 0.280729 + + 3 S 6.14339200E-01 0.474222 + + 4 S 1.82921200E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 0.0 + Time prior to 1st pass: 0.0 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864872 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.8494861879 -1.85D+00 1.91D-01 1.54D-01 0.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.8731369782 -2.37D-02 9.92D-03 5.54D-04 0.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.8732211449 -8.42D-05 2.36D-05 1.44D-08 0.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.8732211463 -1.31D-09 3.11D-07 1.41D-12 0.1 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.873221146256 + One electron energy = -2.420074151281 + Coulomb energy = 1.313320150253 + Exchange-Corr. energy = -0.766467145228 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999207665 + + Total iterative time = 0.0s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.003384D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.505329 1 He s 2 0.360131 1 He s + 4 0.160555 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.879941D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.481603 1 He s 3 -0.962691 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.533853D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.270816 1 He s 2 -1.566928 1 He s + 4 -0.967745 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.618391D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.969378 1 He s 1 -1.563924 1 He s + 3 -1.200340 1 He s 4 0.393058 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.997 0.995 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.188 2.534 63.834 + 2 1 1 3 a -1.003 2.534 96.253 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.45E-01 0.10+100 0.0 + 2 4 2 0.15E-14 0.15E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.873221146256 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.372974619 a.u. 64.5720 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76158 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76158 YZ 0.00000 ZZ 0.76158 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99896 + ---------------------------------------------------------------------------- + Root 2 a 3.579556974 a.u. 97.4047 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10783 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10783 YZ 0.00000 ZZ 0.10783 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99896 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.873221146256 + Excitation energy = 2.372974618663 + Excited state energy = 0.499753472407 + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864872 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9462554751 -1.95D+00 2.02D-01 2.26D-01 0.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9782757075 -3.20D-02 9.76D-03 6.18D-04 0.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9783645160 -8.88D-05 1.95D-05 3.40D-08 0.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9783645197 -3.73D-09 1.41D-06 2.63D-11 0.2 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.978364519704 + One electron energy = -2.421569367506 + Coulomb energy = 1.325105073108 + Exchange-Corr. energy = -0.881900225307 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209990 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.055731D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.494106 1 He s 2 0.378460 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.611831D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.480881 1 He s 3 -0.946065 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.500699D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.275878 1 He s 2 -1.551603 1 He s + 4 -0.970040 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.600353D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.978233 1 He s 1 -1.562981 1 He s + 3 -1.208616 1 He s 4 0.395649 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.161 2.501 63.661 + 2 1 1 3 a -1.056 2.501 96.775 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.64E-01 0.10+100 0.0 + 2 4 2 0.34E-14 0.31E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.978364519704 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.335699938 a.u. 63.5577 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75789 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75789 YZ 0.00000 ZZ 0.75789 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05893 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99826 + ---------------------------------------------------------------------------- + Root 2 a 3.572372109 a.u. 97.2092 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.12363 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.12363 YZ 0.00000 ZZ 0.12363 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99825 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05893 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.978364519704 + Excitation energy = 2.335699937608 + Excited state energy = 0.357335417904 + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864872 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9387350570 -1.94D+00 1.90D-01 2.19D-01 0.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9712086887 -3.25D-02 1.45D-03 9.04D-05 0.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9719842651 -7.76D-04 1.13D-03 3.45D-06 0.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9719849208 -6.56D-07 2.84D-05 7.86D-09 0.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9719849220 -1.15D-09 5.03D-06 6.48D-11 0.6 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.971984921985 + One electron energy = -2.421173521949 + Coulomb energy = 1.325593008725 + Exchange-Corr. energy = -0.876404408761 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999207525 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.141161D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.496274 1 He s 2 0.388478 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.343857D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484631 1 He s 3 -0.943921 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.590014D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.279313 1 He s 2 -1.556701 1 He s + 4 -0.967331 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.623638D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.972630 1 He s 1 -1.563548 1 He s + 3 -1.202918 1 He s 4 0.393563 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.134 2.590 66.821 + 2 1 1 3 a -1.141 2.590 101.530 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.23E-01 0.10+100 0.2 + 2 4 2 0.66E-14 0.38E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.971984921985 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.370472288 a.u. 64.5039 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.75622 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.75622 YZ 0.00000 ZZ -0.75622 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99962 + ---------------------------------------------------------------------------- + Root 2 a 3.579769271 a.u. 97.4105 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.10792 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.10792 YZ 0.00000 ZZ -0.10792 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99962 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.971984921985 + Excitation energy = 2.370472287572 + Excited state energy = 0.398487365587 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864872 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9417359060 -1.94D+00 1.90D-01 2.22D-01 1.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9745788178 -3.28D-02 1.94D-03 1.08D-04 1.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9753459429 -7.67D-04 1.10D-03 3.33D-06 1.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9753465769 -6.34D-07 3.71D-05 9.31D-09 1.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9753465783 -1.44D-09 4.91D-06 6.13D-11 1.3 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.975346578311 + One electron energy = -2.421218555479 + Coulomb energy = 1.326058508336 + Exchange-Corr. energy = -0.880186531169 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999207757 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.150391D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.496906 1 He s 2 0.388856 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.319282D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484566 1 He s 3 -0.942668 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.593167D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.279733 1 He s 2 -1.556446 1 He s + 4 -0.967683 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.624310D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.972768 1 He s 1 -1.563513 1 He s + 3 -1.202844 1 He s 4 0.393523 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.132 2.593 66.974 + 2 1 1 3 a -1.150 2.593 101.867 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.23E-01 0.10+100 0.1 + 2 4 2 0.51E-14 0.38E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.975346578311 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.368815025 a.u. 64.4588 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.75637 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.75637 YZ 0.00000 ZZ -0.75637 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99964 + ---------------------------------------------------------------------------- + Root 2 a 3.582264368 a.u. 97.4784 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.10812 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.10812 YZ 0.00000 ZZ -0.10812 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99964 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.975346578311 + Excitation energy = 2.368815025037 + Excited state energy = 0.393468446726 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 1.7 + Time prior to 1st pass: 1.7 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864872 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9439022321 -1.94D+00 2.02D-01 2.27D-01 1.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9759100468 -3.20D-02 9.94D-03 6.54D-04 1.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9760043532 -9.43D-05 2.08D-05 3.83D-08 1.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9760043567 -3.50D-09 9.35D-07 1.56D-11 1.7 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.976004356734 + One electron energy = -2.421657504025 + Coulomb energy = 1.325102560363 + Exchange-Corr. energy = -0.879449413071 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210452 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.056291D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495006 1 He s 2 0.377646 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.621942D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.480465 1 He s 3 -0.945213 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.498565D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276083 1 He s 2 -1.551761 1 He s + 4 -0.970711 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.600249D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.978229 1 He s 1 -1.562972 1 He s + 3 -1.208528 1 He s 4 0.395640 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.162 2.499 63.576 + 2 1 1 3 a -1.056 2.499 96.733 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.63E-01 0.10+100 0.0 + 2 4 2 0.25E-14 0.30E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.976004356734 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.330416446 a.u. 63.4139 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75832 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75832 YZ 0.00000 ZZ 0.75832 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.06085 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99814 + ---------------------------------------------------------------------------- + Root 2 a 3.573146226 a.u. 97.2303 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.12508 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.12508 YZ 0.00000 ZZ 0.12508 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99814 + Occ. 2 alpha a --- Virt. 3 alpha a 0.06085 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.976004356734 + Excitation energy = 2.330416445948 + Excited state energy = 0.354412089214 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 + + #quartets = 5.500D+01 #integrals = 5.500D+01 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864872 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9401879381 -1.94D+00 2.03D-01 2.25D-01 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9720367911 -3.18D-02 1.01D-02 6.85D-04 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9721359740 -9.92D-05 3.04D-05 4.63D-08 1.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9721359779 -3.84D-09 4.56D-07 5.07D-12 1.9 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.972135977860 + One electron energy = -2.421732974685 + Coulomb energy = 1.324920650418 + Exchange-Corr. energy = -0.875323653594 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210868 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.055750D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495977 1 He s 2 0.376595 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.636353D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.480061 1 He s 3 -0.944656 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.497233D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276231 1 He s 2 -1.552180 1 He s + 4 -0.971335 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.600502D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.978061 1 He s 1 -1.562982 1 He s + 3 -1.208288 1 He s 4 0.395583 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.164 2.497 63.500 + 2 1 1 3 a -1.056 2.497 96.682 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.59E-01 0.10+100 0.0 + 2 4 2 0.24E-14 0.27E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.972135977860 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.329728916 a.u. 63.3952 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75913 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75913 YZ 0.00000 ZZ 0.75913 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05982 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99821 + ---------------------------------------------------------------------------- + Root 2 a 3.577433940 a.u. 97.3470 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.12417 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.12417 YZ 0.00000 ZZ 0.12417 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99820 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05981 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.972135977860 + Excitation energy = 2.329728915847 + Excited state energy = 0.357592937986 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.0 + Time prior to 1st pass: 2.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996173 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.8958042830 -1.90D+00 1.69D-01 1.59D-01 2.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9202510907 -2.44D-02 1.55D-02 9.08D-04 2.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9204087639 -1.58D-04 3.63D-04 6.28D-07 2.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9204088565 -9.26D-08 2.02D-05 1.86D-09 2.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9204088568 -3.13D-10 1.79D-07 1.16D-12 2.1 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.920408856815 + One electron energy = -2.420550528332 + Coulomb energy = 1.314676017751 + Exchange-Corr. energy = -0.814534346234 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209085 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.268886D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523084 1 He s 2 0.363979 1 He s + + Vector 2 Occ=1.000000D+00 E= 4.089269D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.483218 1 He s 3 -0.948494 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.738451D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.274373 1 He s 2 -1.569277 1 He s + 4 -0.970251 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.643462D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.967061 1 He s 1 -1.564078 1 He s + 3 -1.197300 1 He s 4 0.391934 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26214142 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.041 2.738 73.404 + 2 1 1 3 a -1.269 2.738 109.045 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.23E-01 0.10+100 0.1 + 2 4 2 0.27E-14 0.40E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.920408856815 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.371520509 a.u. 64.5324 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76324 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76324 YZ 0.00000 ZZ 0.76324 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99975 + ---------------------------------------------------------------------------- + Root 2 a 3.598286619 a.u. 97.9144 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10495 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10495 YZ 0.00000 ZZ 0.10495 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99975 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.920408856815 + Excitation energy = 2.371520508643 + Excited state energy = 0.451111651828 + + + Task times cpu: 0.2s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996173 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9324990937 -1.93D+00 1.86D-01 2.14D-01 2.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9638687247 -3.14D-02 8.85D-03 4.22D-04 2.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9639347975 -6.61D-05 4.90D-05 5.11D-08 2.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9639348002 -2.70D-09 3.32D-06 3.20D-11 2.3 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.963934800226 + One electron energy = -2.421939356226 + Coulomb energy = 1.324629459061 + Exchange-Corr. energy = -0.866624903061 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211368 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.224273D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.508426 1 He s 2 0.379398 1 He s + + Vector 2 Occ=1.000000D+00 E= 8.233120D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.481461 1 He s 3 -0.936327 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.640841D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.280538 1 He s 2 -1.559162 1 He s + 4 -0.973018 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.630064D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.972202 1 He s 1 -1.563480 1 He s + 3 -1.201455 1 He s 4 0.393213 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26214142 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.082 2.641 69.621 + 2 1 1 3 a -1.224 2.641 105.175 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.85E-01 0.10+100 0.1 + 2 4 2 0.64E-14 0.56E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.963934800226 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.342914059 a.u. 63.7540 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76378 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76378 YZ 0.00000 ZZ -0.76378 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99998 + ---------------------------------------------------------------------------- + Root 2 a 3.499735921 a.u. 95.2327 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.09191 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.09191 YZ 0.00000 ZZ -0.09191 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99997 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.963934800226 + Excitation energy = 2.342914059294 + Excited state energy = 0.378979259068 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996173 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9101414047 -1.91D+00 1.70D-01 1.83D-01 2.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9383385139 -2.82D-02 2.08D-02 2.55D-03 2.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9387307730 -3.92D-04 7.91D-05 1.88D-08 2.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9387307767 -3.63D-09 3.35D-06 1.12D-10 2.5 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.938730776668 + One electron energy = -2.421433311164 + Coulomb energy = 1.320907669082 + Exchange-Corr. energy = -0.838205134587 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209418 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.358747D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.521991 1 He s 2 0.381083 1 He s + + Vector 2 Occ=1.000000D+00 E= 4.144410D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484749 1 He s 3 -0.934646 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.763673D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.283973 1 He s 2 -1.572123 1 He s + 4 -0.971751 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.668907D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.961831 1 He s 1 -1.564404 1 He s + 3 -1.190372 1 He s 4 0.389378 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26214142 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.041 2.764 74.076 + 2 1 1 3 a -1.359 2.764 112.177 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.59E-01 0.10+100 0.0 + 2 4 2 0.32E-14 0.26E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.938730776668 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.394101512 a.u. 65.1468 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76279 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76279 YZ 0.00000 ZZ -0.76279 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99993 + ---------------------------------------------------------------------------- + Root 2 a 3.611153760 a.u. 98.2645 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.08966 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.08966 YZ 0.00000 ZZ -0.08966 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99992 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.938730776668 + Excitation energy = 2.394101512141 + Excited state energy = 0.455370735472 + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9494285299 -1.95D+00 2.01D-01 2.22D-01 2.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9812563884 -3.18D-02 9.26D-03 5.22D-04 2.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9813368542 -8.05D-05 3.75D-05 3.98D-08 2.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9813368597 -5.49D-09 2.63D-06 7.70D-11 2.6 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.981336859698 + One electron energy = -2.421533531724 + Coulomb energy = 1.324940977822 + Exchange-Corr. energy = -0.884744305796 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209614 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.056414D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.493185 1 He s 2 0.379667 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.596116D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.481222 1 He s 3 -0.946670 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.503767D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.275962 1 He s 2 -1.552054 1 He s + 4 -0.969528 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.600974D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.977666 1 He s 1 -1.563072 1 He s + 3 -1.208361 1 He s 4 0.395573 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.160 2.504 63.788 + 2 1 1 3 a -1.056 2.504 96.877 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.69E-01 0.10+100 0.0 + 2 4 2 0.14E-14 0.36E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.981336859698 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.340626606 a.u. 63.6917 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75744 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75744 YZ 0.00000 ZZ 0.75744 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05779 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99833 + ---------------------------------------------------------------------------- + Root 2 a 3.563392582 a.u. 96.9649 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.12277 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.12277 YZ 0.00000 ZZ 0.12277 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99832 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05779 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.981336859698 + Excitation energy = 2.340626605643 + Excited state energy = 0.359289745945 + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9380301365 -1.94D+00 2.02D-01 2.24D-01 2.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9696803272 -3.17D-02 1.01D-02 6.83D-04 2.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9697802906 -1.00D-04 4.31D-05 6.58D-08 2.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9697802961 -5.48D-09 3.20D-07 9.81D-13 2.8 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.969780296110 + One electron energy = -2.421631622866 + Coulomb energy = 1.324604677298 + Exchange-Corr. energy = -0.872753350541 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210419 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.052251D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495409 1 He s 2 0.376535 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.641425D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.480389 1 He s 3 -0.945992 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.499315D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.275984 1 He s 2 -1.552593 1 He s + 4 -0.970748 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.601502D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.977769 1 He s 1 -1.563007 1 He s + 3 -1.207940 1 He s 4 0.395436 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.998 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.164 2.499 63.543 + 2 1 1 3 a -1.052 2.499 96.643 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.53E-01 0.10+100 0.0 + 2 4 2 0.11E-14 0.21E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.969780296110 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.338665198 a.u. 63.6383 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75938 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75938 YZ 0.00000 ZZ 0.75938 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05397 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99854 + ---------------------------------------------------------------------------- + Root 2 a 3.587675478 a.u. 97.6257 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.11940 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.11940 YZ 0.00000 ZZ 0.11940 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99853 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05397 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.969780296110 + Excitation energy = 2.338665198404 + Excited state energy = 0.368884902294 + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 2.8 + Time prior to 1st pass: 2.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9475495360 -1.95D+00 2.00D-01 2.30D-01 2.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9802257589 -3.27D-02 9.17D-03 5.44D-04 2.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9803039108 -7.82D-05 2.38D-05 4.32D-08 2.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9803039160 -5.24D-09 1.74D-06 3.07D-11 2.9 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.980303916035 + One electron energy = -2.421424198188 + Coulomb energy = 1.325853928462 + Exchange-Corr. energy = -0.884733646309 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209168 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.053169D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.490819 1 He s 2 0.381592 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.608220D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.481629 1 He s 3 -0.946984 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.507326D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276058 1 He s 2 -1.550753 1 He s + 4 -0.968837 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.600846D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.978369 1 He s 1 -1.562984 1 He s + 3 -1.208897 1 He s 4 0.395688 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.161 2.507 63.852 + 2 1 1 3 a -1.053 2.507 96.886 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.59E-01 0.10+100 0.0 + 2 4 2 0.44E-14 0.26E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.980303916035 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.343411584 a.u. 63.7675 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75700 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75700 YZ 0.00000 ZZ 0.75700 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05397 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99854 + ---------------------------------------------------------------------------- + Root 2 a 3.580984209 a.u. 97.4436 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.11984 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.11984 YZ 0.00000 ZZ 0.11984 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99853 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05397 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.980303916035 + Excitation energy = 2.343411583972 + Excited state energy = 0.363107667937 + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9491946267 -1.95D+00 2.00D-01 2.33D-01 3.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9822725001 -3.31D-02 8.93D-03 5.19D-04 3.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9823468564 -7.44D-05 2.56D-05 4.66D-08 3.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9823468623 -5.88D-09 1.94D-06 3.45D-11 3.0 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.982346862325 + One electron energy = -2.421417625430 + Coulomb energy = 1.326352287373 + Exchange-Corr. energy = -0.887281524268 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209102 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.053751D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.489734 1 He s 2 0.382865 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.605115D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.481722 1 He s 3 -0.946614 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.508646D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276320 1 He s 2 -1.550227 1 He s + 4 -0.968713 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.600595D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.978551 1 He s 1 -1.562971 1 He s + 3 -1.209133 1 He s 4 0.395757 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.161 2.509 63.896 + 2 1 1 3 a -1.054 2.509 96.938 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.57E-01 0.10+100 0.0 + 2 4 2 0.29E-14 0.25E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.982346862325 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.344445278 a.u. 63.7956 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75683 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75683 YZ 0.00000 ZZ 0.75683 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05261 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99861 + ---------------------------------------------------------------------------- + Root 2 a 3.583999143 a.u. 97.5256 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.11893 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.11893 YZ 0.00000 ZZ 0.11893 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99861 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05261 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.982346862325 + Excitation energy = 2.344445277567 + Excited state energy = 0.362098415242 + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996173 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9404923018 -1.94D+00 1.84D-01 2.23D-01 3.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9725842387 -3.21D-02 1.04D-02 4.10D-04 3.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9726548870 -7.06D-05 3.43D-04 5.56D-07 3.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9726549695 -8.25D-08 1.75D-05 1.20D-09 3.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9726549697 -2.04D-10 1.44D-07 9.37D-13 3.3 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.972654969701 + One electron energy = -2.421885821029 + Coulomb energy = 1.325302787450 + Exchange-Corr. energy = -0.876071936123 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211298 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.211752D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500731 1 He s 2 0.378466 1 He s + + Vector 2 Occ=1.000000D+00 E= 4.531761D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.480512 1 He s 3 -0.940347 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.654487D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.277827 1 He s 2 -1.553679 1 He s + 4 -0.972188 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.618582D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976601 1 He s 1 -1.563119 1 He s + 3 -1.206680 1 He s 4 0.395008 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26214142 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.045 2.654 70.999 + 2 1 1 3 a -1.212 2.654 105.206 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.41E-01 0.10+100 0.2 + 2 4 2 0.15E-14 0.13E-03 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.972654969701 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.350985106 a.u. 63.9736 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76124 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76124 YZ 0.00000 ZZ 0.76124 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99930 + ---------------------------------------------------------------------------- + Root 2 a 3.598705697 a.u. 97.9258 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.11171 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.11171 YZ 0.00000 ZZ 0.11171 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99929 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.972654969701 + Excitation energy = 2.350985106002 + Excited state energy = 0.378330136300 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 3.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 3.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 3.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 3.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 3.8 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.024748825325 + One electron energy = -2.422142010443 + Coulomb energy = 1.330211931280 + Exchange-Corr. energy = -0.932818746162 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211955 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523162 1 He s 2 0.402992 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484464 1 He s 3 -0.910912 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297373 1 He s 2 -1.574277 1 He s + 4 -0.976547 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956027 1 He s 1 -1.564718 1 He s + 3 -1.182444 1 He s 4 0.386473 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.002 2.819 76.665 + 2 1 1 3 a -1.586 2.819 119.868 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.0 + 2 4 2 0.36E-14 0.19E-02 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.024748825325 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.402179739 a.u. 65.3667 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76376 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76376 YZ 0.00000 ZZ -0.76376 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05335 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99857 + ---------------------------------------------------------------------------- + Root 2 a 3.622367348 a.u. 98.5697 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07368 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07368 YZ 0.00000 ZZ -0.07368 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99850 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05340 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.024748825325 + Excitation energy = 2.402179738584 + Excited state energy = 0.377430913259 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.0262638387 -2.03D+00 1.71D-01 2.25D-01 4.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0606252933 -3.44D-02 3.38D-02 8.51D-03 4.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0618789930 -1.25D-03 4.81D-04 1.73D-06 4.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0618791432 -1.50D-07 1.15D-05 2.16D-09 4.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0618791434 -2.30D-10 2.82D-06 4.58D-11 4.0 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.061879143406 + One electron energy = -2.422216504111 + Coulomb energy = 1.330551689952 + Exchange-Corr. energy = -0.970214329247 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999212310 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.606605D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523032 1 He s 2 0.403358 1 He s + + Vector 2 Occ=1.000000D+00 E=-1.653314D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484148 1 He s 3 -0.909885 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.799415D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297748 1 He s 2 -1.574050 1 He s + 4 -0.977035 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.698039D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956117 1 He s 1 -1.564713 1 He s + 3 -1.182563 1 He s 4 0.386528 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a -0.017 2.799 76.626 + 2 1 1 3 a -1.607 2.799 119.894 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.0 + 2 4 2 0.34E-14 0.19E-02 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.061879143406 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.400520333 a.u. 65.3215 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76405 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76405 YZ 0.00000 ZZ -0.76405 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05308 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99858 + ---------------------------------------------------------------------------- + Root 2 a 3.622833204 a.u. 98.5823 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07396 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07396 YZ 0.00000 ZZ -0.07396 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99852 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05312 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.061879143406 + Excitation energy = 2.400520333163 + Excited state energy = 0.338641189757 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 4.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 4.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 4.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 4.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 4.2 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.024748825325 + One electron energy = -2.422142010443 + Coulomb energy = 1.330211931280 + Exchange-Corr. energy = -0.932818746162 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211955 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523162 1 He s 2 0.402992 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484464 1 He s 3 -0.910912 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297373 1 He s 2 -1.574277 1 He s + 4 -0.976547 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956027 1 He s 1 -1.564718 1 He s + 3 -1.182444 1 He s 4 0.386473 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.002 2.819 76.665 + 2 1 1 3 a -1.586 2.819 119.868 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.1 + 2 4 2 0.31E-14 0.19E-02 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.024748825325 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.402179739 a.u. 65.3667 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76376 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76376 YZ 0.00000 ZZ -0.76376 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05335 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99857 + ---------------------------------------------------------------------------- + Root 2 a 3.622367348 a.u. 98.5697 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07368 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07368 YZ 0.00000 ZZ -0.07368 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99850 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05340 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.024748825325 + Excitation energy = 2.402179738584 + Excited state energy = 0.377430913259 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 4.4 + Time prior to 1st pass: 4.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 4.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 4.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 4.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 4.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 4.5 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.024748825325 + One electron energy = -2.422142010443 + Coulomb energy = 1.330211931280 + Exchange-Corr. energy = -0.932818746162 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211955 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523162 1 He s 2 0.402992 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484464 1 He s 3 -0.910912 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297373 1 He s 2 -1.574277 1 He s + 4 -0.976547 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956027 1 He s 1 -1.564718 1 He s + 3 -1.182444 1 He s 4 0.386473 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.002 2.819 76.665 + 2 1 1 3 a -1.586 2.819 119.868 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.1 + 2 4 2 0.31E-14 0.19E-02 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.024748825325 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.402179739 a.u. 65.3667 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76376 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76376 YZ 0.00000 ZZ -0.76376 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05335 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99857 + ---------------------------------------------------------------------------- + Root 2 a 3.622367348 a.u. 98.5697 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07368 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07368 YZ 0.00000 ZZ -0.07368 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99850 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05340 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.024748825325 + Excitation energy = 2.402179738584 + Excited state energy = 0.377430913259 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 4.6 + Time prior to 1st pass: 4.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 4.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 4.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 4.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 4.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 4.7 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.024748825325 + One electron energy = -2.422142010443 + Coulomb energy = 1.330211931280 + Exchange-Corr. energy = -0.932818746162 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211955 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523162 1 He s 2 0.402992 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484464 1 He s 3 -0.910912 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297373 1 He s 2 -1.574277 1 He s + 4 -0.976547 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956027 1 He s 1 -1.564718 1 He s + 3 -1.182444 1 He s 4 0.386473 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.002 2.819 76.665 + 2 1 1 3 a -1.586 2.819 119.868 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.0 + 2 4 2 0.36E-14 0.19E-02 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.024748825325 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.402179739 a.u. 65.3667 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76376 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76376 YZ 0.00000 ZZ -0.76376 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05335 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99857 + ---------------------------------------------------------------------------- + Root 2 a 3.622367348 a.u. 98.5697 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07368 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07368 YZ 0.00000 ZZ -0.07368 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99850 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05340 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.024748825325 + Excitation energy = 2.402179738584 + Excited state energy = 0.377430913259 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9893792763 -1.99D+00 1.70D-01 2.24D-01 4.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0235053491 -3.41D-02 3.36D-02 8.44D-03 4.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0247486769 -1.24D-03 4.79D-04 1.71D-06 4.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0247488251 -1.48D-07 1.14D-05 2.12D-09 4.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0247488253 -2.25D-10 2.78D-06 4.46D-11 4.9 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.024748825325 + One electron energy = -2.422142010443 + Coulomb energy = 1.330211931280 + Exchange-Corr. energy = -0.932818746162 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211955 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.585969D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523162 1 He s 2 0.402992 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.704910D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484464 1 He s 3 -0.910912 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.819079D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297373 1 He s 2 -1.574277 1 He s + 4 -0.976547 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700142D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956027 1 He s 1 -1.564718 1 He s + 3 -1.182444 1 He s 4 0.386473 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.002 2.819 76.665 + 2 1 1 3 a -1.586 2.819 119.868 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.0 + 2 4 2 0.36E-14 0.19E-02 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.024748825325 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.402179739 a.u. 65.3667 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76376 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76376 YZ 0.00000 ZZ -0.76376 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05335 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99857 + ---------------------------------------------------------------------------- + Root 2 a 3.622367348 a.u. 98.5697 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07368 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07368 YZ 0.00000 ZZ -0.07368 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99850 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05340 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.024748825325 + Excitation energy = 2.402179738584 + Excited state energy = 0.377430913259 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9894714381 -1.99D+00 1.70D-01 2.24D-01 5.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0235991285 -3.41D-02 3.36D-02 8.44D-03 5.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0248425262 -1.24D-03 4.79D-04 1.71D-06 5.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0248426744 -1.48D-07 1.14D-05 2.12D-09 5.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0248426746 -2.25D-10 2.78D-06 4.46D-11 5.1 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.024842674636 + One electron energy = -2.422142773354 + Coulomb energy = 1.330214423202 + Exchange-Corr. energy = -0.932914324483 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211958 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.586035D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523162 1 He s 2 0.402993 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.658165D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484461 1 He s 3 -0.910903 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.819020D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297376 1 He s 2 -1.574276 1 He s + 4 -0.976552 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700135D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956028 1 He s 1 -1.564718 1 He s + 3 -1.182445 1 He s 4 0.386473 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.002 2.819 76.664 + 2 1 1 3 a -1.586 2.819 119.868 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.0 + 2 4 2 0.60E-14 0.19E-02 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.024842674636 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.402164690 a.u. 65.3663 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76376 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76376 YZ 0.00000 ZZ -0.76376 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05335 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99857 + ---------------------------------------------------------------------------- + Root 2 a 3.622370993 a.u. 98.5698 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07368 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07368 YZ 0.00000 ZZ -0.07368 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99850 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05339 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.024842674636 + Excitation energy = 2.402164690305 + Excited state energy = 0.377322015669 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9569240649 -1.96D+00 1.75D-01 2.16D-01 5.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9903875640 -3.35D-02 3.46D-02 7.65D-03 5.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9915235220 -1.14D-03 1.17D-04 2.37D-06 5.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9915236107 -8.87D-08 2.42D-05 1.53D-09 5.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9915236110 -3.04D-10 3.44D-07 5.46D-12 5.6 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.991523610965 + One electron energy = -2.423080742561 + Coulomb energy = 1.329629210004 + Exchange-Corr. energy = -0.898072078409 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999216009 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.570718D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.528179 1 He s 2 0.397445 1 He s + + Vector 2 Occ=1.000000D+00 E= 2.045251D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.480556 1 He s 3 -0.903992 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.817379D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.300491 1 He s 2 -1.578509 1 He s + 4 -0.982652 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.703795D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953374 1 He s 1 -1.564907 1 He s + 3 -1.179458 1 He s 4 0.385688 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.999 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.020 2.817 76.108 + 2 1 1 3 a -1.571 2.817 119.406 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.18E+00 0.10+100 0.1 + 2 4 2 0.10E-08 0.23E-02 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.991523610965 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.384644984 a.u. 64.8895 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.77009 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.77009 YZ 0.00000 ZZ -0.77009 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.06153 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99810 + ---------------------------------------------------------------------------- + Root 2 a 3.634463910 a.u. 98.8988 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.06546 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.06546 YZ 0.00000 ZZ -0.06546 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99802 + Occ. 2 alpha a --- Virt. 3 alpha a 0.06159 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.991523610965 + Excitation energy = 2.384644983837 + Excited state energy = 0.393121372871 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9538705201 -1.95D+00 1.76D-01 2.15D-01 6.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9872907922 -3.34D-02 3.47D-02 7.56D-03 6.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9883996353 -1.11D-03 7.43D-05 2.58D-06 6.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9883997301 -9.48D-08 2.46D-05 1.64D-09 6.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9883997304 -3.19D-10 3.41D-07 4.19D-12 6.3 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.988399730430 + One electron energy = -2.423227383002 + Coulomb energy = 1.329618707814 + Exchange-Corr. energy = -0.894791055241 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999216712 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569704D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.528918 1 He s 2 0.396660 1 He s + + Vector 2 Occ=1.000000D+00 E= 2.244311D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.479882 1 He s 3 -0.902710 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.815977D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.301046 1 He s 2 -1.579101 1 He s + 4 -0.983696 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.704205D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.952990 1 He s 1 -1.564934 1 He s + 3 -1.179026 1 He s 4 0.385579 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.999 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.022 2.816 76.016 + 2 1 1 3 a -1.570 2.816 119.341 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.18E+00 0.10+100 0.1 + 2 4 2 0.11E-08 0.24E-02 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.988399730430 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.385807526 a.u. 64.9212 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.77131 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.77131 YZ 0.00000 ZZ -0.77131 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.06627 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99779 + ---------------------------------------------------------------------------- + Root 2 a 3.642405173 a.u. 99.1149 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.06153 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.06153 YZ 0.00000 ZZ -0.06153 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99771 + Occ. 2 alpha a --- Virt. 3 alpha a 0.06632 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.988399730430 + Excitation energy = 2.385807525751 + Excited state energy = 0.397407795321 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9406567003 -1.94D+00 1.67D-01 2.16D-01 6.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9736072109 -3.30D-02 3.29D-02 8.07D-03 6.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9747955514 -1.19D-03 4.61D-04 1.58D-06 6.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9747956894 -1.38D-07 1.10D-05 1.94D-09 6.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9747956896 -2.03D-10 2.60D-06 3.92D-11 6.7 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.974795689606 + One electron energy = -2.421835474729 + Coulomb energy = 1.328526433271 + Exchange-Corr. energy = -0.881486648147 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210501 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.552332D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.524134 1 He s 2 0.400934 1 He s + + Vector 2 Occ=1.000000D+00 E= 2.457558D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.485740 1 He s 3 -0.915381 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.848332D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.295689 1 He s 2 -1.575530 1 He s + 4 -0.974563 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.703828D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.955505 1 He s 1 -1.564757 1 He s + 3 -1.181832 1 He s 4 0.386217 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.025 2.848 76.838 + 2 1 1 3 a -1.552 2.848 119.748 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.0 + 2 4 2 0.41E-14 0.19E-02 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.974795689606 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.409316208 a.u. 65.5609 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76267 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76267 YZ 0.00000 ZZ -0.76267 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05436 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99851 + ---------------------------------------------------------------------------- + Root 2 a 3.620765176 a.u. 98.5261 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07252 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07252 YZ 0.00000 ZZ -0.07252 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99845 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05440 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.974795689606 + Excitation energy = 2.409316208053 + Excited state energy = 0.434520518447 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9897218654 -1.99D+00 1.70D-01 2.24D-01 6.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0238431985 -3.41D-02 3.36D-02 8.44D-03 6.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0250866343 -1.24D-03 4.79D-04 1.71D-06 6.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0250867827 -1.48D-07 1.14D-05 2.12D-09 6.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0250867829 -2.25D-10 2.78D-06 4.46D-11 6.9 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.025086782908 + One electron energy = -2.422143675778 + Coulomb energy = 1.330209391125 + Exchange-Corr. energy = -0.933152498255 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999211961 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.586151D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523175 1 He s 2 0.402971 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.503410D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484458 1 He s 3 -0.910906 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.818863D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.297371 1 He s 2 -1.574278 1 He s + 4 -0.976555 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.700119D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.956031 1 He s 1 -1.564718 1 He s + 3 -1.182446 1 He s 4 0.386474 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.002 2.819 76.664 + 2 1 1 3 a -1.586 2.819 119.867 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.0 + 2 4 2 0.15E-14 0.19E-02 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.025086782908 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.402145753 a.u. 65.3657 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76377 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76377 YZ 0.00000 ZZ -0.76377 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05336 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99857 + ---------------------------------------------------------------------------- + Root 2 a 3.622304699 a.u. 98.5680 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.07367 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.07367 YZ 0.00000 ZZ -0.07367 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99850 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05341 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.025086782908 + Excitation energy = 2.402145752959 + Excited state energy = 0.377058970051 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 7.0 + Time prior to 1st pass: 7.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9486250308 -1.95D+00 1.66D-01 2.05D-01 7.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9804347039 -3.18D-02 3.33D-02 8.26D-03 7.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9816648509 -1.23D-03 5.27D-04 2.72D-06 7.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9816650561 -2.05D-07 7.99D-06 1.93D-09 7.1 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.981665056102 + One electron energy = -2.421731423092 + Coulomb energy = 1.327276926648 + Exchange-Corr. energy = -0.887210559659 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210158 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.557967D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.523853 1 He s 2 0.400939 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.241394D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.485968 1 He s 3 -0.917020 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.843927D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.295937 1 He s 2 -1.578138 1 He s + 4 -0.974257 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.706517D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.953369 1 He s 1 -1.564992 1 He s + 3 -1.180205 1 He s 4 0.385734 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.012 2.844 77.049 + 2 1 1 3 a -1.558 2.844 119.782 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E+00 0.10+100 0.1 + 2 4 2 0.30E-14 0.19E-02 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.981665056102 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.425658623 a.u. 66.0056 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76326 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76326 YZ 0.00000 ZZ -0.76326 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.06616 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99780 + ---------------------------------------------------------------------------- + Root 2 a 3.616831921 a.u. 98.4190 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.06273 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.06273 YZ 0.00000 ZZ -0.06273 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99773 + Occ. 2 alpha a --- Virt. 3 alpha a 0.06621 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.981665056102 + Excitation energy = 2.425658623302 + Excited state energy = 0.443993567199 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 7.3 + Time prior to 1st pass: 7.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9585979090 -1.96D+00 1.66D-01 2.14D-01 7.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9915262597 -3.29D-02 3.35D-02 8.53D-03 7.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9927869157 -1.26D-03 4.55D-04 2.35D-06 7.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9927870642 -1.48D-07 3.76D-06 1.29D-09 7.5 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.992787064161 + One electron energy = -2.421620114946 + Coulomb energy = 1.328536653746 + Exchange-Corr. energy = -0.899703602962 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209764 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.563839D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.521662 1 He s 2 0.403558 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.007789D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.486404 1 He s 3 -0.916654 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.842716D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.295995 1 He s 2 -1.576067 1 He s + 4 -0.973567 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.704613D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.954572 1 He s 1 -1.564883 1 He s + 3 -1.181344 1 He s 4 0.386054 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.010 2.843 77.080 + 2 1 1 3 a -1.564 2.843 119.909 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.17E+00 0.10+100 0.1 + 2 4 2 0.41E-10 0.21E-02 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.992787064161 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.428568185 a.u. 66.0847 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76236 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76236 YZ 0.00000 ZZ -0.76236 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.06852 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99764 + ---------------------------------------------------------------------------- + Root 2 a 3.631617787 a.u. 98.8214 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.06165 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.06165 YZ 0.00000 ZZ -0.06165 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99757 + Occ. 2 alpha a --- Virt. 3 alpha a 0.06856 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.992787064161 + Excitation energy = 2.428568185180 + Excited state energy = 0.435781121019 + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9571524001 -1.96D+00 1.65D-01 2.14D-01 7.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9900151077 -3.29D-02 3.36D-02 8.55D-03 7.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9912783451 -1.26D-03 4.54D-04 2.47D-06 7.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9912784945 -1.49D-07 3.13D-06 1.28D-09 7.9 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.991278494547 + One electron energy = -2.421580710926 + Coulomb energy = 1.328438462718 + Exchange-Corr. energy = -0.898136246339 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209613 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.562250D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.521427 1 He s 2 0.403679 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.042228D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.486532 1 He s 3 -0.917060 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.844263D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.295959 1 He s 2 -1.576245 1 He s + 4 -0.973371 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.705086D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.954410 1 He s 1 -1.564900 1 He s + 3 -1.181204 1 He s 4 0.386003 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.010 2.844 77.113 + 2 1 1 3 a -1.562 2.844 119.907 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.17E+00 0.10+100 0.1 + 2 4 2 0.36E-10 0.21E-02 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.991278494547 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.430294597 a.u. 66.1317 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76226 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76226 YZ 0.00000 ZZ -0.76226 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.06964 + Occ. 2 alpha a --- Virt. 3 alpha a -0.99756 + ---------------------------------------------------------------------------- + Root 2 a 3.633002913 a.u. 98.8591 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.06071 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.06071 YZ 0.00000 ZZ -0.06071 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99749 + Occ. 2 alpha a --- Virt. 3 alpha a 0.06969 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.991278494547 + Excitation energy = 2.430294596821 + Excited state energy = 0.439016102275 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9611287829 -1.96D+00 1.92D-01 2.14D-01 8.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9929927390 -3.19D-02 8.88D-04 5.30D-05 8.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9929988226 -6.08D-06 6.87D-05 3.70D-08 8.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9929988283 -5.72D-09 1.91D-06 4.32D-11 8.4 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.992998828304 + One electron energy = -2.421590516254 + Coulomb energy = 1.325098010111 + Exchange-Corr. energy = -0.896506322161 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209390 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.164737D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500970 1 He s 2 0.384497 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.191535D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482976 1 He s 3 -0.940610 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.564012D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.280047 1 He s 2 -1.558066 1 He s + 4 -0.970085 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.622386D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.972188 1 He s 1 -1.563558 1 He s + 3 -1.202175 1 He s 4 0.393410 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.119 2.564 66.528 + 2 1 1 3 a -1.165 2.564 101.464 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E-01 0.10+100 0.1 + 2 4 2 0.57E-14 0.17E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.992998828304 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.369205542 a.u. 64.4694 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.75947 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.75947 YZ 0.00000 ZZ -0.75947 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99975 + ---------------------------------------------------------------------------- + Root 2 a 3.588292178 a.u. 97.6424 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.10432 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.10432 YZ 0.00000 ZZ -0.10432 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99975 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.992998828304 + Excitation energy = 2.369205542324 + Excited state energy = 0.376206714020 + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 8.7 + Time prior to 1st pass: 8.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9432881245 -1.94D+00 1.81D-01 2.18D-01 8.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9760972275 -3.28D-02 1.47D-02 1.81D-03 8.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9763542974 -2.57D-04 1.98D-04 1.38D-07 8.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9763543243 -2.69D-08 6.37D-06 3.30D-10 8.8 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.976354324345 + One electron energy = -2.421804478010 + Coulomb energy = 1.326873176502 + Exchange-Corr. energy = -0.881423022837 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210149 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.317275D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.513048 1 He s 2 0.390883 1 He s + + Vector 2 Occ=1.000000D+00 E= 8.790511D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484327 1 He s 3 -0.928491 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.686155D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.286537 1 He s 2 -1.564648 1 He s + 4 -0.972328 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.655168D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.965965 1 He s 1 -1.563985 1 He s + 3 -1.194148 1 He s 4 0.390548 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.088 2.686 70.702 + 2 1 1 3 a -1.317 2.686 108.939 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.56E-01 0.10+100 0.1 + 2 4 2 0.10E-13 0.23E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.976354324345 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.376234732 a.u. 64.6607 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76068 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76068 YZ 0.00000 ZZ 0.76068 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99999 + ---------------------------------------------------------------------------- + Root 2 a 3.596375012 a.u. 97.8624 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.09667 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.09667 YZ 0.00000 ZZ 0.09667 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99998 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.976354324345 + Excitation energy = 2.376234732425 + Excited state energy = 0.399880408080 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9536595335 -1.95D+00 1.93D-01 2.18D-01 9.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9856182857 -3.20D-02 4.31D-04 2.42D-05 9.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9856206487 -2.36D-06 6.20D-05 3.08D-08 9.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9856206536 -4.85D-09 3.10D-06 7.61D-11 9.1 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.985620653604 + One electron energy = -2.421725631469 + Coulomb energy = 1.325186513050 + Exchange-Corr. energy = -0.889081535184 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210188 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.159649D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.503230 1 He s 2 0.382299 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.275514D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482291 1 He s 3 -0.939144 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.564414D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.279949 1 He s 2 -1.557593 1 He s + 4 -0.971178 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.621363D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.972945 1 He s 1 -1.563444 1 He s + 3 -1.202563 1 He s 4 0.393551 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.128 2.564 66.310 + 2 1 1 3 a -1.160 2.564 101.337 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.21E-01 0.10+100 0.1 + 2 4 2 0.26E-14 0.30E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.985620653604 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.352735060 a.u. 64.0212 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.75958 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.75958 YZ 0.00000 ZZ -0.75958 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99946 + ---------------------------------------------------------------------------- + Root 2 a 3.581836242 a.u. 97.4668 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.11241 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.11241 YZ 0.00000 ZZ -0.11241 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99946 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.985620653604 + Excitation energy = 2.352735059532 + Excited state energy = 0.367114405928 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9897128795 -1.99D+00 1.93D-01 2.07D-01 9.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0209185490 -3.12D-02 9.43D-04 5.78D-05 9.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0209255723 -7.02D-06 8.26D-05 5.76D-08 9.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0209255811 -8.73D-09 2.09D-06 6.22D-11 9.5 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.020925581077 + One electron energy = -2.421751931632 + Coulomb energy = 1.324429663314 + Exchange-Corr. energy = -0.923603312760 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210151 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.181210D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502627 1 He s 2 0.382564 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.030904D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482186 1 He s 3 -0.939851 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.545055D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.280451 1 He s 2 -1.559582 1 He s + 4 -0.971270 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.621839D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.971275 1 He s 1 -1.563651 1 He s + 3 -1.201309 1 He s 4 0.393193 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.103 2.545 66.449 + 2 1 1 3 a -1.181 2.545 101.397 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.18E-01 0.10+100 0.1 + 2 4 2 0.42E-14 0.23E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.020925581077 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.365266293 a.u. 64.3622 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76054 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76054 YZ 0.00000 ZZ 0.76054 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99969 + ---------------------------------------------------------------------------- + Root 2 a 3.577164914 a.u. 97.3397 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10563 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10563 YZ 0.00000 ZZ 0.10563 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99969 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.020925581077 + Excitation energy = 2.365266292960 + Excited state energy = 0.344340711883 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 9.7 + Time prior to 1st pass: 9.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9612013564 -1.96D+00 1.92D-01 2.14D-01 9.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9930655450 -3.19D-02 8.88D-04 5.30D-05 9.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9930716326 -6.09D-06 6.88D-05 3.71D-08 9.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9930716383 -5.73D-09 1.91D-06 4.32D-11 9.9 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.993071638287 + One electron energy = -2.421591419922 + Coulomb energy = 1.325098938356 + Exchange-Corr. energy = -0.896579156721 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209394 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.164794D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500974 1 He s 2 0.384495 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.191123D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482972 1 He s 3 -0.940601 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.563960D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.280050 1 He s 2 -1.558067 1 He s + 4 -0.970090 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.622380D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.972188 1 He s 1 -1.563558 1 He s + 3 -1.202175 1 He s 4 0.393410 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.119 2.564 66.528 + 2 1 1 3 a -1.165 2.564 101.465 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.16E-01 0.10+100 0.1 + 2 4 2 0.83E-14 0.17E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.993071638287 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.369190015 a.u. 64.4690 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75947 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75947 YZ 0.00000 ZZ 0.75947 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99975 + ---------------------------------------------------------------------------- + Root 2 a 3.588275357 a.u. 97.6420 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10432 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10432 YZ 0.00000 ZZ 0.10432 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99975 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.993071638287 + Excitation energy = 2.369190014624 + Excited state energy = 0.376118376337 + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 10.2 + Time prior to 1st pass: 10.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9550024216 -1.96D+00 1.99D-01 2.17D-01 10.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9879126970 -3.29D-02 2.28D-03 7.26D-05 10.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9886794422 -7.67D-04 9.13D-04 2.71D-06 10.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9886799320 -4.90D-07 1.09D-04 3.35D-08 10.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9886799380 -6.02D-09 6.91D-07 1.73D-12 10.6 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.988679938021 + One electron energy = -2.422476281769 + Coulomb energy = 1.326683567861 + Exchange-Corr. energy = -0.892887224113 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999213143 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.160174D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.501213 1 He s 2 0.384454 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.307295D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.479409 1 He s 3 -0.932401 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.559872D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.284267 1 He s 2 -1.559863 1 He s + 4 -0.975634 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.623561D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.970448 1 He s 1 -1.563725 1 He s + 3 -1.200455 1 He s 4 0.393038 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.131 2.560 66.100 + 2 1 1 3 a -1.160 2.560 101.228 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.21E-01 0.10+100 0.2 + 2 4 2 0.35E-14 0.29E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.988679938021 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.351171196 a.u. 63.9787 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76467 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76467 YZ 0.00000 ZZ -0.76467 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99988 + ---------------------------------------------------------------------------- + Root 2 a 3.603103742 a.u. 98.0455 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.09744 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.09744 YZ 0.00000 ZZ -0.09744 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99988 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.988679938021 + Excitation energy = 2.351171195732 + Excited state energy = 0.362491257711 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 11.0 + Time prior to 1st pass: 11.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9549497258 -1.95D+00 2.00D-01 2.19D-01 11.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9881706185 -3.32D-02 3.05D-03 1.04D-04 11.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9889134749 -7.43D-04 8.95D-04 2.53D-06 11.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9889139254 -4.50D-07 8.37D-05 2.01D-08 11.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9889139288 -3.48D-09 3.18D-07 3.24D-13 11.4 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.988913928840 + One electron energy = -2.422679112856 + Coulomb energy = 1.327148570335 + Exchange-Corr. energy = -0.893383386319 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999214108 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.168564D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502603 1 He s 2 0.383989 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.303418D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.478630 1 He s 3 -0.929848 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.561676D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.285275 1 He s 2 -1.560220 1 He s + 4 -0.977079 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.624632D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.970197 1 He s 1 -1.563722 1 He s + 3 -1.199935 1 He s 4 0.392889 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.130 2.562 66.160 + 2 1 1 3 a -1.169 2.562 101.505 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.17E-01 0.10+100 0.2 + 2 4 2 0.64E-14 0.21E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.988913928840 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.351612744 a.u. 63.9907 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76629 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76629 YZ 0.00000 ZZ 0.76629 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99996 + ---------------------------------------------------------------------------- + Root 2 a 3.613516038 a.u. 98.3288 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.09350 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.09350 YZ 0.00000 ZZ 0.09350 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99996 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.988913928840 + Excitation energy = 2.351612744003 + Excited state energy = 0.362698815163 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 11.8 + Time prior to 1st pass: 11.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9578101071 -1.96D+00 1.83D-01 2.17D-01 11.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9910699111 -3.33D-02 4.73D-03 5.60D-04 12.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9922751121 -1.21D-03 1.45D-03 5.29D-06 12.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9922760892 -9.77D-07 6.62D-05 1.46D-08 12.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9922760917 -2.52D-09 4.81D-06 5.84D-11 12.2 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.992276091689 + One electron energy = -2.420218244677 + Coulomb energy = 1.326426554241 + Exchange-Corr. energy = -0.898484401253 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999203815 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.158103D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487370 1 He s 2 0.399926 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.158350D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.488261 1 He s 3 -0.948622 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.612635D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.279275 1 He s 2 -1.556052 1 He s + 4 -0.961992 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.627727D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.971143 1 He s 1 -1.563849 1 He s + 3 -1.202933 1 He s 4 0.393449 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.116 2.613 67.941 + 2 1 1 3 a -1.158 2.613 102.607 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.22E-01 0.10+100 0.2 + 2 4 2 0.36E-14 0.37E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.992276091689 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.420724961 a.u. 65.8713 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75273 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75273 YZ 0.00000 ZZ 0.75273 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 1.00000 + ---------------------------------------------------------------------------- + Root 2 a 3.593582464 a.u. 97.7864 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.08735 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.08735 YZ 0.00000 ZZ 0.08735 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -1.00000 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.992276091689 + Excitation energy = 2.420724960609 + Excited state energy = 0.428448868919 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 12.6 + Time prior to 1st pass: 12.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9562115098 -1.96D+00 1.92D-01 2.15D-01 12.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9884410524 -3.22D-02 4.65D-03 2.32D-04 12.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9904190691 -1.98D-03 1.56D-03 1.07D-05 13.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9904209797 -1.91D-06 4.67D-04 6.95D-07 13.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9904211124 -1.33D-07 2.05D-05 1.52D-09 13.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 6 -1.9904211127 -2.77D-10 1.10D-06 2.97D-12 13.3 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.990421112711 + One electron energy = -2.421792892528 + Coulomb energy = 1.325623071407 + Exchange-Corr. energy = -0.894251291590 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210205 + + Total iterative time = 0.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.194694D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.503526 1 He s 2 0.385429 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.134893D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482624 1 He s 3 -0.936941 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.585559D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.282503 1 He s 2 -1.560609 1 He s + 4 -0.971665 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.631335D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.969982 1 He s 1 -1.563709 1 He s + 3 -1.199307 1 He s 4 0.392407 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.113 2.586 67.268 + 2 1 1 3 a -1.195 2.586 102.866 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.41E-01 0.10+100 0.2 + 2 4 2 0.47E-14 0.11E-03 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.990421112711 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.345635149 a.u. 63.8280 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75604 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75604 YZ 0.00000 ZZ 0.75604 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.05679 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99838 + ---------------------------------------------------------------------------- + Root 2 a 3.497416572 a.u. 95.1696 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.13221 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.13221 YZ 0.00000 ZZ 0.13221 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99838 + Occ. 2 alpha a --- Virt. 3 alpha a 0.05680 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.990421112711 + Excitation energy = 2.345635149476 + Excited state energy = 0.355214036765 + + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9530385516 -1.95D+00 1.83D-01 2.08D-01 13.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9856589986 -3.26D-02 4.06D-03 6.14D-04 13.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9874438297 -1.78D-03 1.81D-03 8.85D-06 14.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9874452982 -1.47D-06 1.41D-04 5.86D-08 14.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9874453088 -1.05D-08 6.28D-06 1.17D-10 14.1 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.987445308765 + One electron energy = -2.419017650288 + Coulomb energy = 1.325284522506 + Exchange-Corr. energy = -0.893712180983 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999199685 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.046889D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.469895 1 He s 2 0.404766 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.418625D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.490284 1 He s 3 -0.962840 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.574511D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.273898 1 He s 2 -1.551029 1 He s + 4 -0.955149 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.610781D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.974167 1 He s 1 -1.563821 1 He s + 3 -1.208752 1 He s 4 0.395425 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.142 2.575 66.196 + 2 1 1 3 a -1.047 2.575 98.543 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.66E-01 0.10+100 0.1 + 2 4 2 0.30E-14 0.35E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.987445308765 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.463564992 a.u. 67.0370 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.74811 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.74811 YZ 0.00000 ZZ 0.74811 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99998 + ---------------------------------------------------------------------------- + Root 2 a 3.597589537 a.u. 97.8954 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.07587 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.07587 YZ 0.00000 ZZ 0.07587 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99997 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.987445308765 + Excitation energy = 2.463564991638 + Excited state energy = 0.476119682873 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 14.3 + Time prior to 1st pass: 14.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9603608670 -1.96D+00 1.75D-01 2.11D-01 14.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9940551074 -3.37D-02 3.92D-03 1.18D-03 14.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9963080516 -2.25D-03 1.45D-03 5.76D-06 14.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9963090478 -9.96D-07 7.23D-05 1.63D-08 14.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9963090505 -2.72D-09 1.77D-06 2.74D-11 14.8 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.996309050476 + One electron energy = -2.417755268473 + Coulomb energy = 1.326075804142 + Exchange-Corr. energy = -0.904629586145 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999196457 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.045563D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.460921 1 He s 2 0.414530 1 He s + 4 0.150043 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.343401D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.493254 1 He s 3 -0.967572 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.598920D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.273559 1 He s 2 -1.550027 1 He s + 4 -0.950403 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.613404D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.973139 1 He s 1 -1.564054 1 He s + 3 -1.209066 1 He s 4 0.395427 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.996 0.997 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.134 2.599 67.065 + 2 1 1 3 a -1.046 2.599 99.171 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.71E-01 0.10+100 0.1 + 2 4 2 0.27E-14 0.41E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.996309050476 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.524740924 a.u. 68.7017 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.74558 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.74558 YZ 0.00000 ZZ 0.74558 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.06092 + Occ. 2 alpha a --- Virt. 3 alpha a 0.99814 + ---------------------------------------------------------------------------- + Root 2 a 3.678599919 a.u. 100.0998 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.03588 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.03588 YZ 0.00000 ZZ 0.03588 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99813 + Occ. 2 alpha a --- Virt. 3 alpha a -0.06092 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.996309050476 + Excitation energy = 2.524740923799 + Excited state energy = 0.528431873323 + + + Task times cpu: 0.6s wall: 0.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 15.0 + Time prior to 1st pass: 15.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9536356014 -1.95D+00 2.00D-01 2.15D-01 15.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9864732479 -3.28D-02 3.71D-03 1.15D-04 15.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9872363915 -7.63D-04 9.00D-04 2.59D-06 15.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9872368575 -4.66D-07 9.58D-05 2.61D-08 15.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9872368622 -4.67D-09 4.38D-07 9.81D-13 15.4 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.987236862210 + One electron energy = -2.422841643337 + Coulomb energy = 1.326817523826 + Exchange-Corr. energy = -0.891212742700 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999214895 + + Total iterative time = 0.4s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.174940D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.504522 1 He s 2 0.382987 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.299372D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.477963 1 He s 3 -0.928204 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.563194D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.285931 1 He s 2 -1.561468 1 He s + 4 -0.978283 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.626174D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.969331 1 He s 1 -1.563813 1 He s + 3 -1.199154 1 He s 4 0.392692 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.130 2.563 66.212 + 2 1 1 3 a -1.175 2.563 101.720 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.20E-01 0.10+100 0.2 + 2 4 2 0.14E-14 0.27E-04 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.987236862210 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.348297396 a.u. 63.9005 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76715 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76715 YZ 0.00000 ZZ 0.76715 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99993 + ---------------------------------------------------------------------------- + Root 2 a 3.603546718 a.u. 98.0575 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.09546 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.09546 YZ 0.00000 ZZ 0.09546 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99993 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.987236862210 + Excitation energy = 2.348297396145 + Excited state energy = 0.361060533935 + + + Task times cpu: 0.8s wall: 0.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 15.8 + Time prior to 1st pass: 15.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9194788130 -1.92D+00 1.79D-01 1.86D-01 15.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9483805812 -2.89D-02 1.26D-02 1.24D-03 15.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9485582955 -1.78D-04 1.71D-04 1.03D-07 15.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9485583142 -1.87D-08 2.17D-06 9.77D-11 15.9 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.948558314194 + One electron energy = -2.421537418012 + Coulomb energy = 1.321617374758 + Exchange-Corr. energy = -0.848638270939 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209661 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.290093D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.518858 1 He s 2 0.382113 1 He s + + Vector 2 Occ=1.000000D+00 E= 9.364765D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484307 1 He s 3 -0.934736 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.678303D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.284204 1 He s 2 -1.570977 1 He s + 4 -0.971973 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.659177D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.962503 1 He s 1 -1.564359 1 He s + 3 -1.191227 1 He s 4 0.389700 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.094 2.678 70.332 + 2 1 1 3 a -1.290 2.678 107.986 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.58E-01 0.10+100 0.0 + 2 4 2 0.37E-14 0.25E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.948558314194 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.388790410 a.u. 65.0023 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76275 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76275 YZ 0.00000 ZZ -0.76275 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99996 + ---------------------------------------------------------------------------- + Root 2 a 3.599156308 a.u. 97.9381 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.09023 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.09023 YZ 0.00000 ZZ -0.09023 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99995 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.948558314194 + Excitation energy = 2.388790409558 + Excited state energy = 0.440232095364 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 16.0 + Time prior to 1st pass: 16.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9434560877 -1.94D+00 1.82D-01 2.19D-01 16.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9762433210 -3.28D-02 1.34D-02 1.53D-03 16.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9764608031 -2.17D-04 1.84D-04 1.23D-07 16.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9764608270 -2.39D-08 6.05D-06 3.03D-10 16.1 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.976460826979 + One electron energy = -2.421797005720 + Coulomb energy = 1.326770313053 + Exchange-Corr. energy = -0.881434134312 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999210133 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.302364D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.512181 1 He s 2 0.390215 1 He s + + Vector 2 Occ=1.000000D+00 E= 9.199334D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484193 1 He s 3 -0.929399 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.675731D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.285943 1 He s 2 -1.563932 1 He s + 4 -0.972192 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.652063D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.966646 1 He s 1 -1.563932 1 He s + 3 -1.194951 1 He s 4 0.390830 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.092 2.676 70.307 + 2 1 1 3 a -1.302 2.676 108.250 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.49E-01 0.10+100 0.1 + 2 4 2 0.32E-14 0.18E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.976460826979 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.374031234 a.u. 64.6007 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76054 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76054 YZ 0.00000 ZZ 0.76054 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 1.00000 + ---------------------------------------------------------------------------- + Root 2 a 3.594916770 a.u. 97.8227 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.09820 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.09820 YZ 0.00000 ZZ 0.09820 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99999 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.976460826979 + Excitation energy = 2.374031234478 + Excited state energy = 0.397570407498 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9604543532 -1.96D+00 1.83D-01 2.16D-01 16.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9931165297 -3.27D-02 1.10D-02 1.15D-03 16.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9932764263 -1.60D-04 1.59D-04 8.46D-08 16.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9932764428 -1.65D-08 3.26D-06 1.31D-10 16.5 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.993276442806 + One electron energy = -2.421665519166 + Coulomb energy = 1.326501064879 + Exchange-Corr. energy = -0.898111988520 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209498 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.278152D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.507816 1 He s 2 0.390887 1 He s + + Vector 2 Occ=1.000000D+00 E= 8.775427D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484363 1 He s 3 -0.932616 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.644191D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.284861 1 He s 2 -1.562825 1 He s + 4 -0.971072 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.645324D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.967366 1 He s 1 -1.563933 1 He s + 3 -1.196376 1 He s 4 0.391345 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 1.000 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.088 2.644 69.564 + 2 1 1 3 a -1.278 2.644 106.732 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.41E-01 0.10+100 0.1 + 2 4 2 0.28E-14 0.13E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.993276442806 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.386178439 a.u. 64.9312 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76032 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76032 YZ 0.00000 ZZ 0.76032 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99999 + ---------------------------------------------------------------------------- + Root 2 a 3.599663205 a.u. 97.9519 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.09257 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.09257 YZ 0.00000 ZZ 0.09257 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99998 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.993276442806 + Excitation energy = 2.386178438993 + Excited state energy = 0.392901996187 + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 16.8 + Time prior to 1st pass: 16.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9545258363 -1.95D+00 2.00D-01 2.18D-01 16.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9860371409 -3.15D-02 9.10D-03 4.88D-04 16.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9861109105 -7.38D-05 3.28D-05 5.86D-08 16.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9861109161 -5.60D-09 1.40D-07 5.59D-13 17.0 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.986110916089 + One electron energy = -2.421480449896 + Coulomb energy = 1.324460772254 + Exchange-Corr. energy = -0.889091238448 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209323 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.061748D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.492180 1 He s 2 0.379487 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.497527D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.481293 1 He s 3 -0.948068 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.495760D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276133 1 He s 2 -1.553313 1 He s + 4 -0.969252 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.602723D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976696 1 He s 1 -1.563168 1 He s + 3 -1.207352 1 He s 4 0.395222 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.998 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.150 2.496 63.838 + 2 1 1 3 a -1.062 2.496 96.805 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.45E-01 0.10+100 0.1 + 2 4 2 0.27E-14 0.16E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.986110916089 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.360702646 a.u. 64.2380 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75924 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75924 YZ 0.00000 ZZ 0.75924 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99918 + ---------------------------------------------------------------------------- + Root 2 a 3.596251345 a.u. 97.8590 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10878 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10878 YZ 0.00000 ZZ 0.10878 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99917 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.986110916089 + Excitation energy = 2.360702646225 + Excited state energy = 0.374591730136 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9640452358 -1.96D+00 1.98D-01 2.25D-01 17.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9966067343 -3.26D-02 8.13D-03 3.74D-04 17.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9966620895 -5.54D-05 2.52D-05 4.15D-08 17.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9966620949 -5.40D-09 8.26D-07 1.19D-11 17.3 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.996662094882 + One electron energy = -2.421258200360 + Coulomb energy = 1.325731038746 + Exchange-Corr. energy = -0.901134933267 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999208125 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.062723D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.487622 1 He s 2 0.384519 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.464987D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482482 1 He s 3 -0.948947 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.503702D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276250 1 He s 2 -1.551484 1 He s + 4 -0.967419 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.602065D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.977280 1 He s 1 -1.563146 1 He s + 3 -1.208290 1 He s 4 0.395470 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.146 2.504 64.143 + 2 1 1 3 a -1.063 2.504 97.047 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.51E-01 0.10+100 0.1 + 2 4 2 0.20E-14 0.20E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.996662094882 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.365871310 a.u. 64.3787 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75698 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75698 YZ 0.00000 ZZ 0.75698 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99920 + ---------------------------------------------------------------------------- + Root 2 a 3.590176815 a.u. 97.6937 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10889 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10889 YZ 0.00000 ZZ 0.10889 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99919 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.996662094882 + Excitation energy = 2.365871309615 + Excited state energy = 0.369209214733 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 17.4 + Time prior to 1st pass: 17.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9656903266 -1.97D+00 1.98D-01 2.27D-01 17.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9986579890 -3.30D-02 7.87D-03 3.55D-04 17.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9987101052 -5.21D-05 2.61D-05 4.34D-08 17.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9987101109 -5.71D-09 8.53D-07 1.23D-11 17.6 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.998710110883 + One electron energy = -2.421249595980 + Coulomb energy = 1.326232205013 + Exchange-Corr. energy = -0.903692719916 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999208073 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.063323D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486550 1 He s 2 0.385779 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.462005D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482563 1 He s 3 -0.948552 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.504975D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276522 1 He s 2 -1.550963 1 He s + 4 -0.967315 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.601814D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.977457 1 He s 1 -1.563133 1 He s + 3 -1.208519 1 He s 4 0.395538 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.146 2.505 64.186 + 2 1 1 3 a -1.063 2.505 97.098 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.49E-01 0.10+100 0.1 + 2 4 2 0.19E-14 0.19E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.998710110883 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.366957640 a.u. 64.4082 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75682 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75682 YZ 0.00000 ZZ 0.75682 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99925 + ---------------------------------------------------------------------------- + Root 2 a 3.593462422 a.u. 97.7831 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10792 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10792 YZ 0.00000 ZZ 0.10792 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99925 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.998710110883 + Excitation energy = 2.366957640382 + Excited state energy = 0.368247529499 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 17.8 + Time prior to 1st pass: 17.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9627367235 -1.96D+00 1.91D-01 2.11D-01 17.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9954799704 -3.27D-02 4.49D-03 1.55D-04 18.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9970938717 -1.61D-03 1.90D-03 9.02D-06 18.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9970955066 -1.63D-06 8.18D-05 2.02D-08 18.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -1.9970955103 -3.70D-09 4.94D-06 7.26D-11 18.3 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.997095510328 + One electron energy = -2.420298341819 + Coulomb energy = 1.325517757664 + Exchange-Corr. energy = -0.902314926174 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999203978 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.059896D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.476800 1 He s 2 0.397832 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.410755D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.486333 1 He s 3 -0.954944 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.537887D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276968 1 He s 2 -1.553688 1 He s + 4 -0.961678 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.610664D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.973174 1 He s 1 -1.563798 1 He s + 3 -1.206530 1 He s 4 0.394797 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.141 2.538 65.221 + 2 1 1 3 a -1.060 2.538 97.901 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.47E-01 0.10+100 0.1 + 2 4 2 0.51E-14 0.17E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.997095510328 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.400795796 a.u. 65.3290 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.75213 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.75213 YZ 0.00000 ZZ -0.75213 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99975 + ---------------------------------------------------------------------------- + Root 2 a 3.585816923 a.u. 97.5751 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.09615 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.09615 YZ 0.00000 ZZ -0.09615 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99974 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.997095510328 + Excitation energy = 2.400795795859 + Excited state energy = 0.403700285531 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 18.5 + Time prior to 1st pass: 18.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9664165468 -1.97D+00 1.89D-01 2.11D-01 18.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9992861156 -3.29D-02 3.99D-03 1.59D-04 18.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0003311477 -1.05D-03 1.41D-03 5.07D-06 18.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0003320525 -9.05D-07 7.04D-05 1.31D-08 18.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0003320550 -2.49D-09 1.94D-06 1.21D-11 19.0 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.000332054997 + One electron energy = -2.420087227547 + Coulomb energy = 1.325577745926 + Exchange-Corr. energy = -0.905822573376 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999203264 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.061307D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475235 1 He s 2 0.399632 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.381423D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.487005 1 He s 3 -0.956048 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.540859D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276786 1 He s 2 -1.553513 1 He s + 4 -0.960636 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.611008D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.973001 1 He s 1 -1.563841 1 He s + 3 -1.206617 1 He s 4 0.394799 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.138 2.541 65.381 + 2 1 1 3 a -1.061 2.541 98.020 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.42E-01 0.10+100 0.1 + 2 4 2 0.30E-14 0.14E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.000332054997 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.415506718 a.u. 65.7293 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75192 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75192 YZ 0.00000 ZZ 0.75192 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99993 + ---------------------------------------------------------------------------- + Root 2 a 3.600509465 a.u. 97.9749 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.08853 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.08853 YZ 0.00000 ZZ 0.08853 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99992 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.000332054997 + Excitation energy = 2.415506718444 + Excited state energy = 0.415174663447 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9674392144 -1.97D+00 1.89D-01 2.10D-01 19.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0001038197 -3.27D-02 4.17D-03 1.59D-04 19.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0014353205 -1.33D-03 1.62D-03 6.54D-06 19.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0014364994 -1.18D-06 7.11D-05 1.26D-08 19.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0014365019 -2.47D-09 8.88D-07 3.19D-12 19.8 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.001436501913 + One electron energy = -2.420045700832 + Coulomb energy = 1.325220409504 + Exchange-Corr. energy = -0.906611210584 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999203068 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.061222D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.475643 1 He s 2 0.398947 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.370445D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.487152 1 He s 3 -0.956818 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.539322D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.276456 1 He s 2 -1.553795 1 He s + 4 -0.960376 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.611135D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.972925 1 He s 1 -1.563842 1 He s + 3 -1.206468 1 He s 4 0.394734 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.137 2.539 65.369 + 2 1 1 3 a -1.061 2.539 97.976 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.37E-01 0.10+100 0.1 + 2 4 2 0.20E-14 0.11E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.001436501913 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.411808226 a.u. 65.6287 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75221 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75221 YZ 0.00000 ZZ 0.75221 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99997 + ---------------------------------------------------------------------------- + Root 2 a 3.621337819 a.u. 98.5417 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.08561 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.08561 YZ 0.00000 ZZ 0.08561 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99996 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.001436501913 + Excitation energy = 2.411808226323 + Excited state energy = 0.410371724410 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 19.9 + Time prior to 1st pass: 19.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9717811120 -1.97D+00 1.84D-01 2.07D-01 20.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0036441176 -3.19D-02 5.00D-03 2.92D-04 20.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0053652431 -1.72D-03 1.60D-03 6.33D-06 20.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0053663032 -1.06D-06 1.73D-04 9.75D-08 20.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0053663197 -1.65D-08 4.72D-06 6.55D-11 20.5 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.005366319743 + One electron energy = -2.419333645690 + Coulomb energy = 1.324053153476 + Exchange-Corr. energy = -0.910085827529 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999200433 + + Total iterative time = 0.6s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.061974D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.474851 1 He s 2 0.399386 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.293071D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.489584 1 He s 3 -0.962731 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.544693D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.273356 1 He s 2 -1.552440 1 He s + 4 -0.956373 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.610464D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.974099 1 He s 1 -1.563755 1 He s + 3 -1.207921 1 He s 4 0.395117 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.129 2.545 65.726 + 2 1 1 3 a -1.062 2.545 98.142 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.72E-01 0.10+100 0.1 + 2 4 2 0.39E-14 0.41E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.005366319743 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.487547161 a.u. 67.6896 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.75053 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.75053 YZ 0.00000 ZZ -0.75053 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99982 + ---------------------------------------------------------------------------- + Root 2 a 3.597751680 a.u. 97.8998 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.06640 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.06640 YZ 0.00000 ZZ -0.06640 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99981 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.005366319743 + Excitation energy = 2.487547160512 + Excited state energy = 0.482180840770 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 20.7 + Time prior to 1st pass: 20.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9692901055 -1.97D+00 1.86D-01 2.13D-01 20.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0019001808 -3.26D-02 4.70D-03 2.43D-04 20.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0033970015 -1.50D-03 1.70D-03 7.53D-06 21.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0033982830 -1.28D-06 1.42D-04 6.18D-08 21.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0033982940 -1.10D-08 8.66D-06 2.19D-10 21.2 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.003398293960 + One electron energy = -2.419512643008 + Coulomb energy = 1.324867188533 + Exchange-Corr. energy = -0.908752839485 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999201169 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.059323D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.474217 1 He s 2 0.400716 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.352454D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.488979 1 He s 3 -0.960405 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.548436D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.274573 1 He s 2 -1.552374 1 He s + 4 -0.957464 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.610607D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.973839 1 He s 1 -1.563787 1 He s + 3 -1.207731 1 He s 4 0.395087 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.135 2.548 65.666 + 2 1 1 3 a -1.059 2.548 98.172 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.83E-01 0.10+100 0.1 + 2 4 2 0.37E-14 0.53E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.003398293960 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.450777735 a.u. 66.6891 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.74910 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.74910 YZ 0.00000 ZZ 0.74910 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99994 + ---------------------------------------------------------------------------- + Root 2 a 3.547492355 a.u. 96.5322 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.08864 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.08864 YZ 0.00000 ZZ 0.08864 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99992 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.003398293960 + Excitation energy = 2.450777735392 + Excited state energy = 0.447379441433 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 21.4 + Time prior to 1st pass: 21.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2.0143613166 -2.01D+00 1.97D-01 1.96D-01 21.5 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0446108623 -3.02D-02 7.21D-03 2.23D-04 21.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0453672737 -7.56D-04 1.11D-03 3.21D-06 21.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0453678493 -5.76D-07 4.04D-05 4.01D-09 21.8 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 5 -2.0453678501 -7.60D-10 1.74D-06 8.07D-12 21.9 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.045367850108 + One electron energy = -2.421287622685 + Coulomb energy = 1.322764014542 + Exchange-Corr. energy = -0.946844241965 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999208014 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.100473D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.489634 1 He s 2 0.384225 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.105428D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.482477 1 He s 3 -0.950333 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.473279D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.277236 1 He s 2 -1.557916 1 He s + 4 -0.967717 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.607327D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.972177 1 He s 1 -1.563791 1 He s + 3 -1.204524 1 He s 4 0.394345 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.111 2.473 64.293 + 2 1 1 3 a -1.100 2.473 97.247 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.29E-01 0.10+100 0.1 + 2 4 2 0.41E-14 0.69E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.045367850108 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.390708935 a.u. 65.0545 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.75993 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.75993 YZ 0.00000 ZZ -0.75993 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99990 + ---------------------------------------------------------------------------- + Root 2 a 3.629461769 a.u. 98.7627 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.08874 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.08874 YZ 0.00000 ZZ -0.08874 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99990 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.045367850108 + Excitation energy = 2.390708934841 + Excited state energy = 0.345341084733 + + + Task times cpu: 0.7s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 22.1 + Time prior to 1st pass: 22.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9590392187 -1.96D+00 2.26D-01 3.24D-01 22.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0025697075 -4.35D-02 1.03D-02 3.91D-04 22.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0026379844 -6.83D-05 9.74D-05 3.56D-07 22.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0026380112 -2.68D-08 9.13D-07 3.68D-11 22.2 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.002638011223 + One electron energy = -2.422535297118 + Coulomb energy = 1.340251204758 + Exchange-Corr. energy = -0.920353918864 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999219601 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.093110D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.482799 1 He s 2 0.390024 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.507983D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.472481 1 He s 3 -0.917266 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.452832D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.287391 1 He s 2 -1.538403 1 He s + 4 -0.983079 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.584370D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.985785 1 He s 1 -1.561902 1 He s + 3 -1.213642 1 He s 4 0.397450 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.151 2.453 62.642 + 2 1 1 3 a -1.093 2.453 96.490 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.61E-01 0.10+100 0.0 + 2 4 2 0.41E-14 0.29E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.002638011223 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.320199873 a.u. 63.1359 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76748 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76748 YZ 0.00000 ZZ 0.76748 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99927 + ---------------------------------------------------------------------------- + Root 2 a 3.556694297 a.u. 96.7826 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10822 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10822 YZ 0.00000 ZZ 0.10822 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99925 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.002638011223 + Excitation energy = 2.320199872849 + Excited state energy = 0.317561861626 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 22.3 + Time prior to 1st pass: 22.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9898512048 -1.99D+00 2.35D-01 3.55D-01 22.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0379051930 -4.81D-02 9.96D-03 3.33D-04 22.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0379638432 -5.87D-05 9.78D-05 4.22D-07 22.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0379638745 -3.13D-08 1.04D-06 4.86D-11 22.4 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.037963874499 + One electron energy = -2.422599815313 + Coulomb energy = 1.345724739897 + Exchange-Corr. energy = -0.961088799083 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999223120 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.128824D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.480338 1 He s 2 0.396897 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.394583D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.469841 1 He s 3 -0.904709 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.427080D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.291741 1 He s 2 -1.533729 1 He s + 4 -0.987748 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.578658D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.987913 1 He s 1 -1.561669 1 He s + 3 -1.215834 1 He s 4 0.398263 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.139 2.427 62.249 + 2 1 1 3 a -1.129 2.427 96.761 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.55E-01 0.10+100 0.0 + 2 4 2 0.29E-14 0.24E-03 0.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.037963874499 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.303007029 a.u. 62.6680 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76969 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76969 YZ 0.00000 ZZ 0.76969 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99933 + ---------------------------------------------------------------------------- + Root 2 a 3.557935777 a.u. 96.8164 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.10941 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.10941 YZ 0.00000 ZZ 0.10941 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99932 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.037963874499 + Excitation energy = 2.303007029302 + Excited state energy = 0.265043154804 + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 22.5 + Time prior to 1st pass: 22.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9624935822 -1.96D+00 1.99D-01 2.24D-01 22.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9951054967 -3.26D-02 8.34D-03 4.75D-04 22.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9951759980 -7.05D-05 3.39D-05 3.76D-07 22.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9951760132 -1.52D-08 6.62D-07 2.09D-11 22.7 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.995176013212 + One electron energy = -2.421382277508 + Coulomb energy = 1.325750708732 + Exchange-Corr. energy = -0.899544444435 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999208563 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.062911D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.486429 1 He s 2 0.384505 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.435900D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.481867 1 He s 3 -0.948625 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.493532D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.277787 1 He s 2 -1.553648 1 He s + 4 -0.968366 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.607624D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.975508 1 He s 1 -1.563289 1 He s + 3 -1.206125 1 He s 4 0.394701 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.144 2.494 63.945 + 2 1 1 3 a -1.063 2.494 96.776 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.36E-01 0.10+100 0.1 + 2 4 2 0.16E-14 0.11E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.995176013212 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.379897670 a.u. 64.7603 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.75959 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.75959 YZ 0.00000 ZZ -0.75959 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99979 + ---------------------------------------------------------------------------- + Root 2 a 3.622336036 a.u. 98.5688 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.09301 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.09301 YZ 0.00000 ZZ -0.09301 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99979 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.995176013212 + Excitation energy = 2.379897670423 + Excited state energy = 0.384721657211 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 22.8 + Time prior to 1st pass: 22.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9625738422 -1.96D+00 1.90D-01 2.24D-01 22.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9954986848 -3.29D-02 2.62D-03 1.29D-04 22.9 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9955105934 -1.19D-05 2.35D-05 2.66D-08 23.0 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9955105944 -9.85D-10 4.43D-07 2.30D-11 23.0 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.995510594422 + One electron energy = -2.421483170837 + Coulomb energy = 1.326223321501 + Exchange-Corr. energy = -0.900250745087 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999208942 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.187300D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.500222 1 He s 2 0.387235 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.106365D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.483690 1 He s 3 -0.939558 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.578122D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.281345 1 He s 2 -1.558319 1 He s + 4 -0.969670 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.629364D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.971546 1 He s 1 -1.563556 1 He s + 3 -1.200845 1 He s 4 0.392838 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.111 2.578 67.144 + 2 1 1 3 a -1.187 2.578 102.462 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.24E-01 0.10+100 0.1 + 2 4 2 0.12E-14 0.44E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.995510594422 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.387463490 a.u. 64.9662 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76048 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76048 YZ 0.00000 ZZ 0.76048 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 1.00000 + ---------------------------------------------------------------------------- + Root 2 a 3.624702476 a.u. 98.6332 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.08817 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.08817 YZ 0.00000 ZZ 0.08817 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -1.00000 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.995510594422 + Excitation energy = 2.387463489928 + Excited state energy = 0.391952895505 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 23.3 + Time prior to 1st pass: 23.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995956 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9908854524 -1.99D+00 2.10D-01 2.80D-01 23.3 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -2.0307007509 -3.98D-02 7.27D-03 3.69D-04 23.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -2.0307503935 -4.96D-05 4.21D-05 1.02D-06 23.4 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -2.0307504281 -3.46D-08 1.21D-06 3.61D-11 23.4 + 0.00D+00 0.00D+00 + + + Total DFT energy = -2.030750428069 + One electron energy = -2.421714247488 + Coulomb energy = 1.334989453492 + Exchange-Corr. energy = -0.944025634073 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999212080 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.090781D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.476442 1 He s 2 0.396667 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.322136D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.479186 1 He s 3 -0.934224 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.472042D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.283765 1 He s 2 -1.544511 1 He s + 4 -0.972905 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.599627D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.980190 1 He s 1 -1.562726 1 He s + 3 -1.210042 1 He s 4 0.395996 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26213925 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.132 2.472 63.670 + 2 1 1 3 a -1.091 2.472 96.949 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.49E-01 0.10+100 0.1 + 2 4 2 0.39E-14 0.20E-03 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -2.030750428069 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.374260513 a.u. 64.6069 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.76172 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.76172 YZ 0.00000 ZZ -0.76172 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a -0.99997 + ---------------------------------------------------------------------------- + Root 2 a 3.613232152 a.u. 98.3211 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.08450 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.08450 YZ 0.00000 ZZ -0.08450 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a 0.99997 + + Target root = 1 + Target symmetry = none + Ground state energy = -2.030750428069 + Excitation energy = 2.374260513309 + Excited state energy = 0.343510085239 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 23.6 + Time prior to 1st pass: 23.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996173 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9605259071 -1.96D+00 1.94D-01 2.20D-01 23.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9931916596 -3.27D-02 2.37D-03 5.15D-05 23.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9931968798 -5.22D-06 3.30D-05 2.68D-08 23.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9931968827 -2.94D-09 5.00D-07 1.78D-12 23.8 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.993196882721 + One electron energy = -2.421453720299 + Coulomb energy = 1.326005431284 + Exchange-Corr. energy = -0.897748593706 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999208730 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.144299D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.498714 1 He s 2 0.387657 1 He s + + Vector 2 Occ=1.000000D+00 E= 1.431822D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.483720 1 He s 3 -0.940621 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.543401D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.280862 1 He s 2 -1.557917 1 He s + 4 -0.969245 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.622913D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.971766 1 He s 1 -1.563582 1 He s + 3 -1.201558 1 He s 4 0.393131 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.997 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26214142 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.143 2.543 65.313 + 2 1 1 3 a -1.144 2.543 100.347 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.14E-01 0.10+100 0.1 + 2 4 2 0.26E-14 0.14E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.993196882721 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.377060887 a.u. 64.6831 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.75888 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.75888 YZ 0.00000 ZZ 0.75888 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99989 + ---------------------------------------------------------------------------- + Root 2 a 3.603650045 a.u. 98.0603 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.09912 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.09912 YZ 0.00000 ZZ 0.09912 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99989 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.993196882721 + Excitation energy = 2.377060887359 + Excited state energy = 0.383864004638 + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 24.1 + Time prior to 1st pass: 24.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996173 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9638920941 -1.96D+00 1.86D-01 2.23D-01 24.1 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9967177116 -3.28D-02 5.76D-03 3.24D-04 24.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9967553336 -3.76D-05 3.34D-05 2.78D-08 24.2 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9967553352 -1.64D-09 2.95D-07 4.73D-11 24.3 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.996755335216 + One electron energy = -2.421442338290 + Coulomb energy = 1.326043990223 + Exchange-Corr. energy = -0.901356987150 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999208751 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.218891D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.502297 1 He s 2 0.387525 1 He s + + Vector 2 Occ=1.000000D+00 E= 9.763520D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.484145 1 He s 3 -0.938873 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.605789D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.281546 1 He s 2 -1.559059 1 He s + 4 -0.969502 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.630168D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.970955 1 He s 1 -1.563602 1 He s + 3 -1.200132 1 He s 4 0.392572 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26214142 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.098 2.606 68.250 + 2 1 1 3 a -1.219 2.606 104.075 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.29E-01 0.10+100 0.1 + 2 4 2 0.52E-14 0.63E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.996755335216 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.392724018 a.u. 65.1094 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76046 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76046 YZ 0.00000 ZZ 0.76046 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 0.99998 + ---------------------------------------------------------------------------- + Root 2 a 3.634270763 a.u. 98.8936 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.08646 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.08646 YZ 0.00000 ZZ 0.08646 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -0.99998 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.996755335216 + Excitation energy = 2.392724017719 + Excited state energy = 0.395968682502 + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + He user specified 4 4 4s + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 4 + number of shells: 4 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + He 0.35 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2.86104912 + + Non-variational initial energy + ------------------------------ + + Total energy = -2.861049 + 1-e energy = -3.886256 + 2-e energy = 1.025207 + HOMO = -0.917921 + LUMO = 0.533533 + + Time after variat. SCF: 24.5 + Time prior to 1st pass: 24.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996173 + Stack Space remaining (MW): 13.11 13107061 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1.9617831066 -1.96D+00 1.88D-01 2.24D-01 24.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 2 -1.9945674194 -3.28D-02 5.18D-03 2.52D-04 24.6 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 3 -1.9945981926 -3.08D-05 1.70D-05 7.39D-09 24.7 + 0.00D+00 0.00D+00 + d= 0,ls=0.0,diis 4 -1.9945981930 -4.01D-10 2.60D-07 7.91D-12 24.7 + 0.00D+00 0.00D+00 + + + Total DFT energy = -1.994598193018 + One electron energy = -2.421574120838 + Coulomb energy = 1.326103867902 + Exchange-Corr. energy = -0.899127940082 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 1.999999209399 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.213506D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.503043 1 He s 2 0.386063 1 He s + + Vector 2 Occ=1.000000D+00 E= 9.705245D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.483476 1 He s 3 -0.938038 1 He s + + Vector 3 Occ=0.000000D+00 E= 2.599589D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.281491 1 He s 2 -1.558659 1 He s + 4 -0.970363 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.631638D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.971504 1 He s 1 -1.563537 1 He s + 3 -1.200577 1 He s 4 0.392755 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=0.000000D+00 E=-1.999455D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.534436 1 He s 2 0.393903 1 He s + + Vector 2 Occ=0.000000D+00 E=-4.297210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.425783 1 He s 3 -0.779137 1 He s + 2 -0.179463 1 He s + + Vector 3 Occ=0.000000D+00 E= 1.660957D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.326776 1 He s 2 -1.542767 1 He s + 4 -1.055360 1 He s + + Vector 4 Occ=0.000000D+00 E= 1.518102D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.976638 1 He s 1 -1.563709 1 He s + 3 -1.213669 1 He s 4 0.400374 1 He s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 + beta 1 2 3 4 + overlap 0.999 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0000 (Exact = 2.0000) + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 8 + Alpha orbitals : 4 + Beta orbitals : 4 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 3 + Number of AO functions : 4 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 2 + Alpha electrons : 2 + Beta electrons : 0 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26214368 doubles + Available MA space size is 26214142 doubles + Length of a trial vector is 4 0 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 53928 doubles + Estimated peak MA usage is 2200 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 2 3 a 0.097 2.600 68.098 + 2 1 1 3 a -1.214 2.600 103.760 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.24E-01 0.10+100 0.1 + 2 4 2 0.14E-14 0.46E-04 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -1.994598193018 a.u. + = 2.0000 + + ---------------------------------------------------------------------------- + Root 1 a 2.385656411 a.u. 64.9170 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.76113 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.76113 YZ 0.00000 ZZ 0.76113 + Dipole Oscillator Strength 0.00000 + + Occ. 2 alpha a --- Virt. 3 alpha a 1.00000 + ---------------------------------------------------------------------------- + Root 2 a 3.625695834 a.u. 98.6602 eV + = 2.0000 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.08874 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.08874 YZ 0.00000 ZZ 0.08874 + Dipole Oscillator Strength 0.00000 + + Occ. 1 alpha a --- Virt. 3 alpha a -1.00000 + + Target root = 1 + Target symmetry = none + Ground state energy = -1.994598193018 + Excitation energy = 2.385656411090 + Excited state energy = 0.391058218072 + + + Task times cpu: 0.5s wall: 0.5s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2.01e+04 2.01e+04 1.87e+05 6.01e+04 7.80e+04 1736 0 1.22e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 1.36e+07 4.30e+06 7.32e+06 2.22e+05 0.00e+00 9.79e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 359504 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 23 48 + current total bytes 0 0 + maximum total bytes 1938264 22509680 + maximum total K-bytes 1939 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 25.0s wall: 25.3s diff --git a/QA/tests/nwxc_mx_tddft_4as/nwxc_mx_tddft_4as.nw b/QA/tests/nwxc_mx_tddft_4as/nwxc_mx_tddft_4as.nw new file mode 100644 index 0000000000..a1ad5ecb9b --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_4as/nwxc_mx_tddft_4as.nw @@ -0,0 +1,1230 @@ +# $Id: nwxc_nwdft_4as.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + As 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +As S + 107365.8600000 -0.0015957 + 16064.0530000 -0.0122722 + 3630.6518000 -0.0620362 + 1014.5283000 -0.2178657 + 326.0742900 -0.4672108 + 110.8651900 -0.3805783 +As S + 211.6292400 -0.1086048 + 24.8873120 0.6271180 + 10.2861900 0.4473011 +As S + 19.0905140 -0.2270113 + 3.1202838 0.7137823 + 1.2751351 0.4180248 +As S + 2.0202307 -0.1944864 + 0.3032086 0.6871501 +As S + 0.1113256 1.0000000 +As P + 1416.2409000 0.0079561 + 334.2792000 0.0610373 + 105.5240000 0.2454926 + 37.8871400 0.5062554 + 13.9876120 0.3573375 +As P + 7.5293458 -0.3275804 + 2.9610269 -0.5429651 + 1.1706232 -0.2433757 +As P + 0.1962306 -0.5487952 + 0.5252210 -0.2795973 +As P + 0.0704748 1.0000000 +As D + 49.4288200 0.0636744 + 13.6481140 0.2927250 + 4.3052959 0.5233417 + 1.2466446 0.4142044 +As D + 0.2730000 1.0000000 +end + +tddft + cis + nroots 6 +end + +# LDA exchange + +dft + mult 4 + odft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + mult 4 + odft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_4as/nwxc_mx_tddft_4as.out b/QA/tests/nwxc_mx_tddft_4as/nwxc_mx_tddft_4as.out new file mode 100644 index 0000000000..2a4e02da58 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_4as/nwxc_mx_tddft_4as.out @@ -0,0 +1,49042 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_4as.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_4as.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + As 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +As S + 107365.8600000 -0.0015957 + 16064.0530000 -0.0122722 + 3630.6518000 -0.0620362 + 1014.5283000 -0.2178657 + 326.0742900 -0.4672108 + 110.8651900 -0.3805783 +As S + 211.6292400 -0.1086048 + 24.8873120 0.6271180 + 10.2861900 0.4473011 +As S + 19.0905140 -0.2270113 + 3.1202838 0.7137823 + 1.2751351 0.4180248 +As S + 2.0202307 -0.1944864 + 0.3032086 0.6871501 +As S + 0.1113256 1.0000000 +As P + 1416.2409000 0.0079561 + 334.2792000 0.0610373 + 105.5240000 0.2454926 + 37.8871400 0.5062554 + 13.9876120 0.3573375 +As P + 7.5293458 -0.3275804 + 2.9610269 -0.5429651 + 1.1706232 -0.2433757 +As P + 0.1962306 -0.5487952 + 0.5252210 -0.2795973 +As P + 0.0704748 1.0000000 +As D + 49.4288200 0.0636744 + 13.6481140 0.2927250 + 4.3052959 0.5233417 + 1.2466446 0.4142044 +As D + 0.2730000 1.0000000 +end + +tddft + cis + nroots 6 +end + +# LDA exchange + +dft + mult 4 + odft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + mult 4 + odft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 4 + odft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + mult 4 + odft + vectors input atomic + xc s12g +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc hse03 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Wed Mar 26 10:35:24 2014 + + compiled = Tue_Mar_25_18:03:27_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_4as.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bq 0.0100 0.00000000 0.00000000 10.00000000 + 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 + 3 bq -0.0100 0.00000000 10.00000000 0.00000000 + 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 + 5 As 33.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + As 74.921600 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 3 5 + + + XYZ format geometry + ------------------- + 5 + geometry + bq 0.00000000 0.00000000 10.00000000 + bq 0.00000000 0.00000000 -10.00000000 + bq 0.00000000 10.00000000 0.00000000 + bq 0.00000000 -10.00000000 0.00000000 + As 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + As (Arsenic) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.07365860E+05 -0.001596 + 1 S 1.60640530E+04 -0.012272 + 1 S 3.63065180E+03 -0.062036 + 1 S 1.01452830E+03 -0.217866 + 1 S 3.26074290E+02 -0.467211 + 1 S 1.10865190E+02 -0.380578 + + 2 S 2.11629240E+02 -0.108605 + 2 S 2.48873120E+01 0.627118 + 2 S 1.02861900E+01 0.447301 + + 3 S 1.90905140E+01 -0.227011 + 3 S 3.12028380E+00 0.713782 + 3 S 1.27513510E+00 0.418025 + + 4 S 2.02023070E+00 -0.194486 + 4 S 3.03208600E-01 0.687150 + + 5 S 1.11325600E-01 1.000000 + + 6 P 1.41624090E+03 0.007956 + 6 P 3.34279200E+02 0.061037 + 6 P 1.05524000E+02 0.245493 + 6 P 3.78871400E+01 0.506255 + 6 P 1.39876120E+01 0.357338 + + 7 P 7.52934580E+00 -0.327580 + 7 P 2.96102690E+00 -0.542965 + 7 P 1.17062320E+00 -0.243376 + + 8 P 1.96230600E-01 -0.548795 + 8 P 5.25221000E-01 -0.279597 + + 9 P 7.04748000E-02 1.000000 + + 10 D 4.94288200E+01 0.063674 + 10 D 1.36481140E+01 0.292725 + 10 D 4.30529590E+00 0.523342 + 10 D 1.24664460E+00 0.414204 + + 11 D 2.73000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664440 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2229.1267387272 -2.23D+03 1.67D-02 3.11D-01 1.3 + 7.77D-03 3.01D-01 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2229.1453480468 -1.86D-02 7.21D-03 2.63D-03 1.5 + 3.98D-03 1.28D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2229.1469507548 -1.60D-03 2.49D-03 9.96D-04 1.6 + 1.25D-03 4.93D-04 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2229.1475897504 -6.39D-04 1.37D-04 1.75D-05 1.8 + 1.13D-04 1.84D-05 + d= 0,ls=0.0,diis 5 -2229.1475948033 -5.05D-06 2.60D-06 4.40D-10 1.9 + 2.25D-06 2.72D-10 + d= 0,ls=0.0,diis 6 -2229.1475948038 -4.66D-10 2.61D-07 8.46D-12 2.0 + 1.67D-07 4.07D-12 + + + Total DFT energy = -2229.147594803807 + One electron energy = -3109.990454492074 + Coulomb energy = 957.420748783805 + Exchange-Corr. energy = -76.577889095538 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000025151 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.757393D+01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992715 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.711956D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129815 5 As s 2 -0.488270 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.834786D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.082214 5 As pz 8 0.433235 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.834785D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.082214 5 As px 6 0.433235 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.834784D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.082214 5 As py 7 0.433235 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.510534D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955340 5 As dzz 18 -0.699351 5 As dxx + 21 -0.255989 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.510534D+00 Symmetry=b2g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713066 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.510533D+00 Symmetry=b3g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713066 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.510532D+00 Symmetry=b1g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713066 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.510532D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955337 5 As dyy 18 -0.699361 5 As dxx + 23 -0.255976 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.149382D-01 Symmetry=ag + MO Center= -2.5D-09, -2.6D-09, 2.7D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640501 5 As s 5 0.447972 5 As s + 3 -0.426420 5 As s + + Vector 16 Occ=1.000000D+00 E=-1.922303D-01 Symmetry=b1u + MO Center= 2.1D-18, 2.1D-18, -2.7D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.801402 5 As pz 17 -0.330291 5 As pz + 11 -0.322267 5 As pz + + Vector 17 Occ=1.000000D+00 E=-1.922174D-01 Symmetry=b3u + MO Center= 2.5D-09, 1.6D-18, -1.9D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.801442 5 As px 15 -0.330247 5 As px + 9 -0.322278 5 As px + + Vector 18 Occ=1.000000D+00 E=-1.922044D-01 Symmetry=b2u + MO Center= 1.6D-18, 2.6D-09, -2.0D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.801481 5 As py 16 -0.330204 5 As py + 10 -0.322289 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.624732D-01 Symmetry=ag + MO Center= 1.5D-24, 1.5D-24, -1.6D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.085572 5 As s 4 -1.749414 5 As s + 24 -0.573395 5 As dxx 27 -0.573444 5 As dyy + 29 -0.573345 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.713113D-01 Symmetry=b1u + MO Center= 1.0D-19, 1.0D-19, 1.6D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.276427 5 As pz 14 1.144782 5 As pz + 11 -0.319705 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.713463D-01 Symmetry=b3u + MO Center= -1.4D-11, 6.9D-20, -8.6D-20, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.276439 5 As px 12 1.144755 5 As px + 9 -0.319694 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.713813D-01 Symmetry=b2u + MO Center= 6.8D-20, -1.3D-11, -8.5D-20, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.276450 5 As py 13 1.144727 5 As py + 10 -0.319683 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.594743D-01 Symmetry=ag + MO Center= 1.2D-25, 1.5D-25, 5.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986015 5 As dzz 24 -0.721779 5 As dxx + 27 -0.264144 5 As dyy 23 -0.248280 5 As dzz + 18 0.181762 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.594757D-01 Symmetry=b2g + MO Center= 7.5D-34, 5.1D-38, 6.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768028 5 As dxz 20 -0.445210 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.594833D-01 Symmetry=b3g + MO Center= 4.3D-36, 1.3D-33, 5.6D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768028 5 As dyz 22 -0.445209 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.594909D-01 Symmetry=b1g + MO Center= 1.8D-34, 1.8D-34, -3.6D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768028 5 As dxy 19 -0.445209 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.594922D-01 Symmetry=ag + MO Center= 5.8D-26, 2.5D-25, 5.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.985964 5 As dyy 24 -0.721810 5 As dxx + 29 -0.264246 5 As dzz 21 -0.248286 5 As dyy + 18 0.181750 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.138657D+00 Symmetry=ag + MO Center= -3.5D-25, 9.2D-25, -1.8D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.453685 5 As s 24 -1.822797 5 As dxx + 27 -1.822803 5 As dyy 29 -1.822792 5 As dzz + 4 0.757801 5 As s 3 -0.633973 5 As s + 2 0.181022 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.756974D+01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992717 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.705330D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.130561 5 As s 2 -0.488529 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.827014D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083041 5 As pz 8 0.433495 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.827013D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083041 5 As px 6 0.433495 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.827011D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083041 5 As py 7 0.433495 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.497556D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957350 5 As dzz 18 -0.700820 5 As dxx + 21 -0.256530 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.497556D+00 Symmetry=b2g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716669 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.497555D+00 Symmetry=b3g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716669 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.497554D+00 Symmetry=b1g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716669 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.497554D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957345 5 As dyy 18 -0.700834 5 As dxx + 23 -0.256511 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.118560D-01 Symmetry=ag + MO Center= -2.7D-09, -2.7D-09, 2.8D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.660232 5 As s 5 0.492949 5 As s + 3 -0.447075 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.479556D-02 Symmetry=b1u + MO Center= 1.7D-18, 1.8D-18, -2.8D-09, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.765048 5 As pz 17 -0.370227 5 As pz + 11 -0.310480 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.478065D-02 Symmetry=b3u + MO Center= 2.7D-09, 1.4D-18, -1.7D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.765091 5 As px 15 -0.370181 5 As px + 9 -0.310492 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.476575D-02 Symmetry=b2u + MO Center= 1.4D-18, 2.8D-09, -1.7D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.765134 5 As py 16 -0.370135 5 As py + 10 -0.310504 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.411966D-01 Symmetry=b1u + MO Center= 3.7D-20, 3.7D-20, 4.4D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.265421 5 As pz 14 1.169395 5 As pz + 11 -0.328453 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.412303D-01 Symmetry=b3u + MO Center= -3.6D-11, 2.4D-20, -3.0D-20, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.265434 5 As px 12 1.169367 5 As px + 9 -0.328441 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.412639D-01 Symmetry=b2u + MO Center= 2.3D-20, -3.5D-11, -2.9D-20, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.265448 5 As py 13 1.169339 5 As py + 10 -0.328430 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.466751D-01 Symmetry=ag + MO Center= -2.2D-25, -1.0D-24, 4.7D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.110169 5 As s 4 -1.736665 5 As s + 24 -0.585752 5 As dxx 27 -0.585792 5 As dyy + 29 -0.585712 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.785699D-01 Symmetry=ag + MO Center= 2.9D-25, 9.6D-26, 3.3D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986363 5 As dzz 24 -0.722028 5 As dxx + 27 -0.264246 5 As dyy 23 -0.240417 5 As dzz + 18 0.176004 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.785715D-01 Symmetry=b2g + MO Center= -9.4D-35, -7.8D-37, -3.6D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768651 5 As dxz 20 -0.431109 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.785801D-01 Symmetry=b3g + MO Center= -1.3D-35, -3.7D-34, -7.4D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768651 5 As dyz 22 -0.431109 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.785888D-01 Symmetry=b1g + MO Center= 3.7D-34, 1.3D-35, 1.0D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768651 5 As dxy 19 -0.431108 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.785903D-01 Symmetry=ag + MO Center= 1.8D-25, 8.1D-26, 8.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986311 5 As dyy 24 -0.722069 5 As dxx + 29 -0.264331 5 As dzz 21 -0.240422 5 As dyy + 18 0.175995 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.220338D+00 Symmetry=ag + MO Center= 1.9D-24, -7.3D-25, 1.3D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.426801 5 As s 24 -1.818887 5 As dxx + 27 -1.818894 5 As dyy 29 -1.818880 5 As dzz + 4 0.754121 5 As s 3 -0.627834 5 As s + 2 0.178465 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 22 19 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 25 26 27 28 29 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.896742 -10.791386 -3.105356 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.896489 -10.791170 -3.105319 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.896996 -10.791603 -3.105393 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.412 -0.085 8.900 + 2 2 15 17 b3g -0.412 -0.085 8.900 + 3 2 15 18 b2g -0.412 -0.085 8.901 + 4 1 18 19 b2g -0.192 0.162 9.651 + 5 1 17 19 b3g -0.192 0.162 9.652 + 6 1 16 19 b1g -0.192 0.162 9.652 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.92E-01 0.10+100 1.1 + 2 12 0 0.83E-02 0.36E-01 1.3 + 3 18 3 0.17E-03 0.63E-04 1.3 + 4 21 6 0.89E-05 0.72E-08 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2229.147594803807 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.316807227 a.u. 8.6208 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.57398 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06958 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06717 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18302 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16411 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16411 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95151 + ---------------------------------------------------------------------------- + Root 2 b3g 0.316821280 a.u. 8.6211 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X -0.57402 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06960 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06716 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16411 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13401 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13399 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16412 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95150 + ---------------------------------------------------------------------------- + Root 3 b2g 0.316835331 a.u. 8.6215 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.57406 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06961 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.06715 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16411 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16412 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18306 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95150 + ---------------------------------------------------------------------------- + Root 4 b2g 0.354994084 a.u. 9.6599 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.92119 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20083 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99886 + ---------------------------------------------------------------------------- + Root 5 b3g 0.355007462 a.u. 9.6602 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.92132 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20089 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99886 + ---------------------------------------------------------------------------- + Root 6 b1g 0.355020842 a.u. 9.6606 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.92145 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20096 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99886 + + Target root = 1 + Target symmetry = none + Ground state energy = -2229.147594803807 + Excitation energy = 0.316807227300 + Excited state energy = -2228.830787576507 + + + Task times cpu: 7.0s wall: 7.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 7.6 + Time prior to 1st pass: 7.6 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664440 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.8426649854 -2.23D+03 1.70D-02 9.25D-02 8.6 + 7.62D-03 8.15D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.8588772118 -1.62D-02 7.21D-03 2.85D-03 9.0 + 4.16D-03 1.22D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.8607012559 -1.82D-03 2.23D-03 1.03D-03 9.3 + 1.17D-03 5.90D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.8613107342 -6.09D-04 9.18D-05 4.20D-06 9.7 + 7.05D-05 4.58D-06 + d= 0,ls=0.0,diis 5 -2233.8613121352 -1.40D-06 1.76D-06 3.74D-10 10.1 + 2.70D-06 3.30D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2233.8613121356 -4.04D-10 1.24D-07 1.32D-12 10.4 + 3.13D-08 1.08D-13 + + + Total DFT energy = -2233.861312135574 + One electron energy = -3110.381528831396 + Coulomb energy = 957.837857476600 + Exchange-Corr. energy = -81.317640780778 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024680 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.767250D+01 Symmetry=b2u + MO Center= -7.4D-28, 1.2D-14, -7.1D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993083 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.756709D+00 Symmetry=ag + MO Center= 3.5D-13, 3.6D-13, 7.5D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127104 5 As s 2 -0.488357 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.863824D+00 Symmetry=b1u + MO Center= -1.0D-24, -1.0D-24, -8.2D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083096 5 As pz 8 0.432742 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.863823D+00 Symmetry=b3u + MO Center= -1.9D-13, 3.8D-27, -2.4D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083096 5 As px 6 0.432742 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.863822D+00 Symmetry=b2u + MO Center= 4.3D-27, -2.0D-13, -2.5D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083097 5 As py 7 0.432742 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.521987D+00 Symmetry=ag + MO Center= -6.5D-29, -2.1D-29, -1.5D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955726 5 As dzz 18 -0.699635 5 As dxx + 21 -0.256090 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.521987D+00 Symmetry=b2g + MO Center= 9.8D-25, 2.9D-37, -1.2D-24, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713758 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.521986D+00 Symmetry=b3g + MO Center= 2.8D-37, 9.7D-25, -1.2D-24, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713758 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.521986D+00 Symmetry=b1g + MO Center= -1.4D-25, -1.4D-25, -1.6D-39, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713758 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.521985D+00 Symmetry=ag + MO Center= -8.1D-29, 1.0D-28, -3.0D-29, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955723 5 As dyy 18 -0.699642 5 As dxx + 23 -0.256081 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.197867D-01 Symmetry=ag + MO Center= 2.1D-28, 2.1D-28, -1.7D-28, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642433 5 As s 5 0.443530 5 As s + 3 -0.418073 5 As s + + Vector 16 Occ=1.000000D+00 E=-1.967030D-01 Symmetry=b1u + MO Center= 7.4D-23, 7.4D-23, 3.7D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.805016 5 As pz 17 -0.326261 5 As pz + 11 -0.321711 5 As pz + + Vector 17 Occ=1.000000D+00 E=-1.966901D-01 Symmetry=b3u + MO Center= -3.9D-13, 6.2D-23, -7.7D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.805055 5 As px 15 -0.326217 5 As px + 9 -0.321722 5 As px + + Vector 18 Occ=1.000000D+00 E=-1.966773D-01 Symmetry=b2u + MO Center= 6.2D-23, -3.9D-13, -7.6D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.805095 5 As py 16 -0.326173 5 As py + 10 -0.321733 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.616712D-01 Symmetry=ag + MO Center= -1.7D-09, -1.7D-09, 1.3D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.086027 5 As s 4 -1.749723 5 As s + 24 -0.573420 5 As dxx 27 -0.573472 5 As dyy + 29 -0.573368 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.685342D-01 Symmetry=b1u + MO Center= 1.8D-21, 1.8D-21, -1.3D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.277463 5 As pz 14 1.142250 5 As pz + 11 -0.317323 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.685693D-01 Symmetry=b3u + MO Center= 1.7D-09, 2.5D-21, -2.4D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277474 5 As px 12 1.142222 5 As px + 9 -0.317312 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.686043D-01 Symmetry=b2u + MO Center= 2.5D-21, 1.7D-09, -2.4D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.277485 5 As py 13 1.142194 5 As py + 10 -0.317301 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.533967D-01 Symmetry=ag + MO Center= 5.4D-28, -1.8D-27, -7.2D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986087 5 As dzz 24 -0.721831 5 As dxx + 27 -0.264160 5 As dyy 23 -0.246790 5 As dzz + 18 0.180672 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.533981D-01 Symmetry=b2g + MO Center= -9.2D-37, 8.7D-40, -1.0D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768155 5 As dxz 20 -0.442538 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.534056D-01 Symmetry=b3g + MO Center= 1.8D-39, -1.1D-36, 3.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768155 5 As dyz 22 -0.442537 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.534132D-01 Symmetry=b1g + MO Center= -3.2D-36, 1.2D-35, 9.5D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768155 5 As dxy 19 -0.442537 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.534146D-01 Symmetry=ag + MO Center= 4.6D-27, -1.6D-26, 2.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986034 5 As dyy 24 -0.721862 5 As dxx + 29 -0.264269 5 As dzz 21 -0.246797 5 As dyy + 18 0.180658 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.134069D+00 Symmetry=ag + MO Center= 2.0D-24, 2.6D-24, 7.4D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.454902 5 As s 24 -1.823676 5 As dxx + 27 -1.823682 5 As dyy 29 -1.823670 5 As dzz + 4 0.761240 5 As s 3 -0.626193 5 As s + 2 0.180329 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.766868D+01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993085 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.750802D+00 Symmetry=ag + MO Center= 3.2D-11, 3.3D-11, 8.6D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127216 5 As s 2 -0.488594 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.856923D+00 Symmetry=b1u + MO Center= -1.0D-20, -1.0D-20, -9.1D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083822 5 As pz 8 0.432969 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.856922D+00 Symmetry=b3u + MO Center= -1.8D-11, -2.2D-22, -2.0D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083822 5 As px 6 0.432969 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.856920D+00 Symmetry=b2u + MO Center= -2.4D-22, -1.9D-11, -2.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083822 5 As py 7 0.432969 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.510419D+00 Symmetry=ag + MO Center= -9.6D-25, -3.5D-25, -9.0D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957708 5 As dzz 18 -0.701083 5 As dxx + 21 -0.256625 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.510419D+00 Symmetry=b2g + MO Center= 6.1D-21, 2.1D-31, -8.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717311 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.510418D+00 Symmetry=b3g + MO Center= 2.1D-31, 6.0D-21, -8.7D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717311 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.510417D+00 Symmetry=b1g + MO Center= -2.4D-21, -2.4D-21, -5.4D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717311 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.510417D+00 Symmetry=ag + MO Center= -1.0D-25, 1.4D-25, 2.0D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957703 5 As dyy 18 -0.701096 5 As dxx + 23 -0.256608 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.157179D-01 Symmetry=ag + MO Center= -2.5D-26, -2.5D-26, 3.0D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.656895 5 As s 5 0.506937 5 As s + 3 -0.442561 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.996431D-02 Symmetry=b1u + MO Center= 4.9D-19, 4.8D-19, 2.9D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.750613 5 As pz 17 -0.385759 5 As pz + 11 -0.305088 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.994884D-02 Symmetry=b3u + MO Center= -3.1D-11, 4.1D-19, -5.2D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.750658 5 As px 15 -0.385712 5 As px + 9 -0.305100 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.993337D-02 Symmetry=b2u + MO Center= 4.1D-19, -3.1D-11, -5.2D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.750702 5 As py 16 -0.385664 5 As py + 10 -0.305113 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.306887D-01 Symmetry=b1u + MO Center= 1.3D-20, 1.3D-20, -2.4D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.260772 5 As pz 14 1.178713 5 As pz + 11 -0.330971 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.307222D-01 Symmetry=b3u + MO Center= 1.7D-11, 7.0D-21, -8.9D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.260786 5 As px 12 1.178685 5 As px + 9 -0.330960 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.307557D-01 Symmetry=b2u + MO Center= 7.0D-21, 1.7D-11, -8.9D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.260800 5 As py 13 1.178657 5 As py + 10 -0.330948 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.370411D-01 Symmetry=ag + MO Center= 3.0D-25, 1.6D-25, -1.1D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.119244 5 As s 4 -1.736400 5 As s + 24 -0.591329 5 As dxx 27 -0.591368 5 As dyy + 29 -0.591290 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.742550D-01 Symmetry=ag + MO Center= 2.4D-26, 1.7D-26, 4.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986419 5 As dzz 24 -0.722068 5 As dxx + 27 -0.264261 5 As dyy 23 -0.238987 5 As dzz + 18 0.174957 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.742566D-01 Symmetry=b2g + MO Center= -1.9D-34, -8.7D-37, 1.4D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768751 5 As dxz 20 -0.428545 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.742655D-01 Symmetry=b3g + MO Center= 8.5D-37, -9.4D-35, 4.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768751 5 As dyz 22 -0.428544 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.742744D-01 Symmetry=b1g + MO Center= -9.1D-35, 1.8D-36, -2.4D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768751 5 As dxy 19 -0.428543 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.742760D-01 Symmetry=ag + MO Center= 3.9D-27, -3.8D-26, 3.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986366 5 As dyy 24 -0.722111 5 As dxx + 29 -0.264345 5 As dzz 21 -0.238992 5 As dyy + 18 0.174948 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.211884D+00 Symmetry=ag + MO Center= -5.7D-25, -2.3D-25, 6.5D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.418162 5 As s 24 -1.818272 5 As dxx + 27 -1.818280 5 As dyy 29 -1.818264 5 As dzz + 4 0.761736 5 As s 3 -0.617575 5 As s + 2 0.178109 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 22 19 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 25 26 27 28 29 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.853844 -10.745203 -3.108641 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.853590 -10.744987 -3.108603 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.854099 -10.745419 -3.108679 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.416 -0.090 8.864 + 2 2 15 17 b3g -0.416 -0.090 8.865 + 3 2 15 18 b2g -0.416 -0.090 8.865 + 4 1 18 19 b2g -0.197 0.162 9.751 + 5 1 17 19 b3g -0.197 0.162 9.752 + 6 1 16 19 b1g -0.197 0.162 9.752 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.8 + 2 12 0 0.85E-02 0.37E-01 2.6 + 3 18 3 0.16E-03 0.40E-04 2.6 + 4 21 6 0.90E-05 0.60E-08 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.861312135574 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.313089121 a.u. 8.5196 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.57206 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06831 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06613 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18478 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16568 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16569 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95076 + ---------------------------------------------------------------------------- + Root 2 b3g 0.313103468 a.u. 8.5200 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.57209 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06832 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06612 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16568 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13529 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13527 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16569 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95076 + ---------------------------------------------------------------------------- + Root 3 b2g 0.313117814 a.u. 8.5204 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.57212 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06833 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06611 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16569 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16569 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18482 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95075 + ---------------------------------------------------------------------------- + Root 4 b2g 0.356531967 a.u. 9.7017 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.91632 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19957 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99881 + ---------------------------------------------------------------------------- + Root 5 b3g 0.356545169 a.u. 9.7021 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.91645 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19964 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99881 + ---------------------------------------------------------------------------- + Root 6 b1g 0.356558373 a.u. 9.7025 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.91658 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19970 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99881 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.861312135574 + Excitation energy = 0.313089121187 + Excited state energy = -2233.548223014387 + + + Task times cpu: 12.5s wall: 12.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 20.1 + Time prior to 1st pass: 20.1 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664440 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.0765823844 -2.23D+03 1.60D-02 7.24D-02 21.3 + 5.76D-03 5.79D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.0909754124 -1.44D-02 3.33D-03 1.39D-03 21.9 + 3.58D-03 8.93D-04 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.0956358820 -4.66D-03 7.46D-04 2.41D-04 22.6 + 1.30D-03 3.04D-04 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.0957815779 -1.46D-04 3.49D-04 8.47D-06 23.2 + 5.31D-04 1.07D-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.0957915660 -9.99D-06 8.66D-05 6.92D-07 23.8 + 9.42D-05 4.79D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2233.0957918741 -3.08D-07 2.85D-05 6.37D-08 24.5 + 3.12D-05 3.42D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2233.0957919851 -1.11D-07 2.05D-07 2.65D-11 25.1 + 9.91D-07 5.56D-11 + + + Total DFT energy = -2233.095791985057 + One electron energy = -3110.692334435948 + Coulomb energy = 958.169262745834 + Exchange-Corr. energy = -80.572720294943 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024378 + + Total iterative time = 5.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.814416D+01 Symmetry=b2u + MO Center= -1.1D-24, 2.3D-13, -1.0D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992941 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.013646D+00 Symmetry=ag + MO Center= 5.0D-13, 5.0D-13, 2.3D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137030 5 As s 2 -0.487668 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.069145D+00 Symmetry=b1u + MO Center= -2.3D-23, -2.3D-23, 2.0D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083579 5 As pz 8 0.433233 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.069144D+00 Symmetry=b3u + MO Center= -2.9D-14, -2.5D-23, -2.4D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083580 5 As px 6 0.433233 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.069143D+00 Symmetry=b2u + MO Center= -2.5D-23, -2.8D-14, -2.4D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083580 5 As py 7 0.433233 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.638032D+00 Symmetry=ag + MO Center= -1.2D-28, -3.9D-29, 5.7D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956437 5 As dzz 18 -0.700156 5 As dxx + 21 -0.256280 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.638032D+00 Symmetry=b2g + MO Center= -2.8D-23, 3.1D-35, -2.9D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.715033 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.638031D+00 Symmetry=b3g + MO Center= 3.1D-35, -2.8D-23, -2.9D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.715034 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.638030D+00 Symmetry=b1g + MO Center= -3.0D-23, -3.0D-23, 2.6D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.715034 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.638030D+00 Symmetry=ag + MO Center= -1.2D-28, 2.2D-28, -5.0D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956435 5 As dyy 18 -0.700163 5 As dxx + 23 -0.256272 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.746216D-01 Symmetry=ag + MO Center= -7.1D-11, -7.2D-11, 7.2D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.625840 5 As s 5 0.436403 5 As s + 3 -0.410472 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.279292D-01 Symmetry=b1u + MO Center= -1.1D-12, -1.1D-12, -6.5D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.810505 5 As pz 11 -0.322377 5 As pz + 17 -0.320110 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.279172D-01 Symmetry=b3u + MO Center= 7.1D-11, -1.6D-21, -3.2D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.810543 5 As px 9 -0.322388 5 As px + 15 -0.320067 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.279052D-01 Symmetry=b2u + MO Center= -3.0D-22, 7.1D-11, -1.6D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.810581 5 As py 10 -0.322398 5 As py + 16 -0.320025 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.947845D-01 Symmetry=ag + MO Center= -1.2D-09, -1.2D-09, -6.4D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.113855 5 As s 4 -1.746773 5 As s + 24 -0.589748 5 As dxx 27 -0.589802 5 As dyy + 29 -0.589695 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.971131D-01 Symmetry=b1u + MO Center= -9.9D-24, -1.0D-23, 5.1D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.279017 5 As pz 14 1.138362 5 As pz + 11 -0.314969 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.971470D-01 Symmetry=b3u + MO Center= 1.2D-09, 1.5D-21, -3.2D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.279028 5 As px 12 1.138335 5 As px + 9 -0.314959 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.971810D-01 Symmetry=b2u + MO Center= 1.5D-21, 1.2D-09, -3.2D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.279039 5 As py 13 1.138308 5 As py + 10 -0.314948 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.867111D-01 Symmetry=ag + MO Center= -1.1D-26, -2.1D-27, -6.3D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986213 5 As dzz 24 -0.721923 5 As dxx + 27 -0.264191 5 As dyy 23 -0.244018 5 As dzz + 18 0.178644 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.867125D-01 Symmetry=b2g + MO Center= 1.1D-12, -1.2D-33, 5.0D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768380 5 As dxz 20 -0.437569 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.867200D-01 Symmetry=b3g + MO Center= -1.5D-39, 1.1D-12, 5.0D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768380 5 As dyz 22 -0.437569 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.867275D-01 Symmetry=b1g + MO Center= 8.2D-36, -1.1D-36, 2.4D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768381 5 As dxy 19 -0.437568 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.867289D-01 Symmetry=ag + MO Center= -4.2D-27, -5.4D-28, -4.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986160 5 As dyy 24 -0.721954 5 As dxx + 29 -0.264305 5 As dzz 21 -0.244026 5 As dyy + 18 0.178630 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.195076D+00 Symmetry=ag + MO Center= -1.1D-25, -8.7D-25, 1.4D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.432712 5 As s 24 -1.819832 5 As dxx + 27 -1.819837 5 As dyy 29 -1.819826 5 As dzz + 4 0.785119 5 As s 3 -0.618750 5 As s + 2 0.182848 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.813916D+01 Symmetry=b2u + MO Center= -2.9D-24, 4.9D-13, -2.8D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992935 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.006918D+00 Symmetry=ag + MO Center= 5.0D-11, 5.0D-11, 4.4D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136373 5 As s 2 -0.487931 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.060339D+00 Symmetry=b1u + MO Center= -3.9D-21, -3.9D-21, -4.7D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084174 5 As pz 8 0.433435 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.060338D+00 Symmetry=b3u + MO Center= -3.8D-11, -8.9D-22, -3.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084174 5 As px 6 0.433435 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.060336D+00 Symmetry=b2u + MO Center= -9.0D-22, -3.9D-11, -3.3D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084174 5 As py 7 0.433435 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.626812D+00 Symmetry=ag + MO Center= -7.7D-27, -2.7D-27, -6.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958715 5 As dzz 18 -0.701820 5 As dxx + 21 -0.256895 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.626811D+00 Symmetry=b2g + MO Center= 2.8D-21, 8.8D-32, -4.6D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719117 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.626810D+00 Symmetry=b3g + MO Center= 8.8D-32, 2.8D-21, -4.6D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719117 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.626809D+00 Symmetry=b1g + MO Center= -2.2D-21, -2.2D-21, -4.7D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719117 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.626809D+00 Symmetry=ag + MO Center= 2.8D-27, -1.1D-26, -1.3D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958711 5 As dyy 18 -0.701833 5 As dxx + 23 -0.256878 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.316655D-01 Symmetry=ag + MO Center= -9.4D-11, -9.4D-11, 9.6D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.632934 5 As s 5 0.532847 5 As s + 3 -0.438841 5 As s + + Vector 16 Occ=0.000000D+00 E=-5.451836D-02 Symmetry=b1u + MO Center= 2.7D-19, 2.7D-19, -8.2D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.666038 5 As pz 17 -0.473292 5 As pz + 11 -0.280508 5 As pz + + Vector 17 Occ=0.000000D+00 E=-5.450096D-02 Symmetry=b3u + MO Center= 7.7D-11, 2.2D-19, -2.9D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.666089 5 As px 15 -0.473241 5 As px + 9 -0.280522 5 As px + + Vector 18 Occ=0.000000D+00 E=-5.448357D-02 Symmetry=b2u + MO Center= 2.2D-19, 7.8D-11, -2.9D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.666140 5 As py 16 -0.473190 5 As py + 10 -0.280537 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.524502D-01 Symmetry=ag + MO Center= -1.1D-25, 2.3D-25, -6.3D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.186238 5 As s 4 -1.726432 5 As s + 24 -0.630449 5 As dxx 27 -0.630481 5 As dyy + 29 -0.630418 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.573156D-01 Symmetry=b1u + MO Center= -7.0D-21, -7.0D-21, -1.1D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.228485 5 As pz 17 1.230588 5 As pz + 11 -0.350940 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.573474D-01 Symmetry=b3u + MO Center= 5.6D-12, -3.4D-21, 4.4D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.228457 5 As px 15 1.230608 5 As px + 9 -0.350928 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.573791D-01 Symmetry=b2u + MO Center= -3.4D-21, 5.6D-12, 4.4D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.228430 5 As py 16 1.230628 5 As py + 10 -0.350917 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.222629D-01 Symmetry=ag + MO Center= -2.8D-26, -1.4D-26, -3.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986565 5 As dzz 24 -0.722176 5 As dxx + 27 -0.264306 5 As dyy 23 -0.234913 5 As dzz + 18 0.171974 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.222645D-01 Symmetry=b2g + MO Center= -1.8D-35, 2.8D-38, -4.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769014 5 As dxz 20 -0.421240 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.222735D-01 Symmetry=b3g + MO Center= 2.7D-38, 2.9D-35, -1.2D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769015 5 As dyz 22 -0.421239 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.222824D-01 Symmetry=b1g + MO Center= 1.3D-34, 9.2D-36, -2.0D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769015 5 As dxy 19 -0.421239 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.222840D-01 Symmetry=ag + MO Center= -1.3D-26, 3.5D-26, 5.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986514 5 As dyy 24 -0.722218 5 As dxx + 29 -0.264379 5 As dzz 21 -0.234918 5 As dyy + 18 0.171966 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.267831D+00 Symmetry=ag + MO Center= 6.0D-26, 3.9D-26, -1.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.354777 5 As s 24 -1.807116 5 As dxx + 27 -1.807123 5 As dyy 29 -1.807108 5 As dzz + 4 0.805821 5 As s 3 -0.604832 5 As s + 2 0.182124 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.993 0.993 0.993 1.000 0.993 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.993 0.993 1.000 1.000 1.000 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.826960 -10.694481 -3.132479 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.826713 -10.694274 -3.132440 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.827207 -10.694688 -3.132519 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.432 -0.055 10.263 + 2 2 15 17 b3g -0.432 -0.055 10.263 + 3 2 15 18 b2g -0.432 -0.054 10.264 + 4 1 18 19 b2g -0.228 0.195 11.502 + 5 1 17 19 b3g -0.228 0.195 11.502 + 6 1 16 19 b1g -0.228 0.195 11.503 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 3.4 + 2 12 0 0.20E-01 0.35E-01 4.5 + 3 18 0 0.62E-03 0.53E-03 4.5 + 4 24 6 0.29E-04 0.11E-06 4.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.095791985057 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.297877077 a.u. 8.1057 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.60683 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07313 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06194 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18117 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16245 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16245 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95052 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.06706 + ---------------------------------------------------------------------------- + Root 2 b3g 0.297891727 a.u. 8.1060 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.60684 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07313 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06193 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16245 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13265 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13263 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16246 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95051 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.06706 + ---------------------------------------------------------------------------- + Root 3 b2g 0.297906375 a.u. 8.1064 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.60685 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07314 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.06192 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16245 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16245 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18121 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95051 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.06706 + ---------------------------------------------------------------------------- + Root 4 b2g 0.367096521 a.u. 9.9892 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.90497 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20043 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99825 + ---------------------------------------------------------------------------- + Root 5 b3g 0.367109121 a.u. 9.9896 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X -0.90508 Y -0.00001 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20049 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99825 + ---------------------------------------------------------------------------- + Root 6 b1g 0.367121722 a.u. 9.9899 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.90520 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20054 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99825 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.095791985057 + Excitation energy = 0.297877076816 + Excited state energy = -2232.797914908241 + + + Task times cpu: 22.6s wall: 22.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 42.7 + Time prior to 1st pass: 42.7 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664440 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.1114974552 -2.23D+03 1.57D-02 6.56D-02 43.9 + 5.61D-03 5.12D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.1256029594 -1.41D-02 3.07D-03 1.25D-03 44.5 + 3.45D-03 8.30D-04 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.1301489793 -4.55D-03 7.71D-04 2.17D-04 45.2 + 1.32D-03 2.78D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.1302932545 -1.44D-04 3.28D-04 7.96D-06 45.8 + 5.13D-04 1.03D-05 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.1303027683 -9.51D-06 7.52D-05 5.47D-07 46.5 + 8.17D-05 3.83D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2233.1303029767 -2.08D-07 2.62D-05 5.56D-08 47.1 + 2.88D-05 2.97D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2233.1303030745 -9.78D-08 2.31D-07 2.92D-11 47.8 + 7.09D-07 4.23D-11 + + + Total DFT energy = -2233.130303074457 + One electron energy = -3110.628188638624 + Coulomb energy = 958.102758345343 + Exchange-Corr. energy = -80.604872781176 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024496 + + Total iterative time = 5.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.817701D+01 Symmetry=b2u + MO Center= -9.4D-28, 2.0D-14, -8.8D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992933 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.032912D+00 Symmetry=ag + MO Center= 2.2D-11, 2.2D-11, 5.8D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137544 5 As s 2 -0.487596 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.083582D+00 Symmetry=b1u + MO Center= -6.1D-21, -6.2D-21, -6.6D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083573 5 As pz 8 0.433252 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.083581D+00 Symmetry=b3u + MO Center= -8.1D-12, 5.2D-23, -7.6D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083573 5 As px 6 0.433252 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.083581D+00 Symmetry=b2u + MO Center= 5.1D-23, -8.0D-12, -7.5D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083573 5 As py 7 0.433252 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.644842D+00 Symmetry=ag + MO Center= 2.3D-27, 7.2D-28, -2.3D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956424 5 As dzz 18 -0.700147 5 As dxx + 21 -0.256277 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.644842D+00 Symmetry=b2g + MO Center= 6.6D-21, 1.3D-31, -7.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.715010 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.644842D+00 Symmetry=b3g + MO Center= 1.3D-31, 6.6D-21, -7.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.715010 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.644841D+00 Symmetry=b1g + MO Center= -8.3D-22, -8.3D-22, -8.5D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.715010 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.644841D+00 Symmetry=ag + MO Center= 2.9D-27, -3.3D-27, -1.3D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956421 5 As dyy 18 -0.700153 5 As dxx + 23 -0.256268 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.786807D-01 Symmetry=ag + MO Center= -7.3D-11, -7.3D-11, 7.4D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.624542 5 As s 5 0.437509 5 As s + 3 -0.409998 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.301182D-01 Symmetry=b1u + MO Center= 6.2D-19, 6.3D-19, -4.0D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.809235 5 As pz 11 -0.322041 5 As pz + 17 -0.321536 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.301062D-01 Symmetry=b3u + MO Center= 3.9D-11, 5.1D-19, -6.3D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.809273 5 As px 9 -0.322051 5 As px + 15 -0.321493 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.300942D-01 Symmetry=b2u + MO Center= -2.0D-12, 3.3D-11, 2.2D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.809311 5 As py 10 -0.322062 5 As py + 16 -0.321451 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.965796D-01 Symmetry=ag + MO Center= -2.5D-09, -2.5D-09, 1.2D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.118764 5 As s 4 -1.745862 5 As s + 24 -0.592543 5 As dxx 27 -0.592596 5 As dyy + 29 -0.592490 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.985698D-01 Symmetry=b1u + MO Center= 4.4D-20, 4.6D-20, -1.2D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.278659 5 As pz 14 1.139266 5 As pz + 11 -0.315335 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.986037D-01 Symmetry=b3u + MO Center= 2.5D-09, 3.3D-20, -3.6D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.278670 5 As px 12 1.139238 5 As px + 9 -0.315324 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.986376D-01 Symmetry=b2u + MO Center= 3.0D-20, 2.5D-09, -3.6D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.278681 5 As py 13 1.139211 5 As py + 10 -0.315313 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.901504D-01 Symmetry=ag + MO Center= 1.3D-26, 1.1D-13, 1.7D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986210 5 As dzz 24 -0.721921 5 As dxx + 27 -0.264190 5 As dyy 23 -0.244070 5 As dzz + 18 0.178681 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.901518D-01 Symmetry=b2g + MO Center= -2.4D-31, -1.0D-23, 3.0D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768376 5 As dxz 20 -0.437661 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.901593D-01 Symmetry=b3g + MO Center= -9.6D-31, -4.1D-23, -2.2D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768376 5 As dyz 22 -0.437661 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.901668D-01 Symmetry=b1g + MO Center= 2.0D-12, -4.1D-23, 2.3D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768376 5 As dxy 19 -0.437660 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.901682D-01 Symmetry=ag + MO Center= 3.0D-26, 1.9D-12, -1.2D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986157 5 As dyy 24 -0.721952 5 As dxx + 29 -0.264304 5 As dzz 21 -0.244077 5 As dyy + 18 0.178667 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.199833D+00 Symmetry=ag + MO Center= -1.0D-24, -1.4D-12, -4.3D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.428416 5 As s 24 -1.819116 5 As dxx + 27 -1.819122 5 As dyy 29 -1.819111 5 As dzz + 4 0.788313 5 As s 3 -0.617603 5 As s + 2 0.183141 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.817197D+01 Symmetry=b2u + MO Center= -1.4D-23, 2.3D-12, -1.3D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992926 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.026013D+00 Symmetry=ag + MO Center= 2.0D-13, 2.0D-13, 8.2D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136846 5 As s 2 -0.487854 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.074537D+00 Symmetry=b1u + MO Center= -3.8D-23, -3.8D-23, -4.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084144 5 As pz 8 0.433448 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.074536D+00 Symmetry=b3u + MO Center= 3.7D-13, -4.5D-23, -4.2D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084144 5 As px 6 0.433448 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.074535D+00 Symmetry=b2u + MO Center= -4.5D-23, 3.7D-13, -4.2D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084144 5 As py 7 0.433448 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.633681D+00 Symmetry=ag + MO Center= -4.3D-28, -7.9D-29, 1.1D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958694 5 As dzz 18 -0.701804 5 As dxx + 21 -0.256889 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.633680D+00 Symmetry=b2g + MO Center= -4.6D-23, 6.5D-35, -4.6D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719078 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.633679D+00 Symmetry=b3g + MO Center= 6.5D-35, -4.6D-23, -4.6D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719078 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.633678D+00 Symmetry=b1g + MO Center= -4.9D-23, -4.9D-23, 6.1D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719079 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.633678D+00 Symmetry=ag + MO Center= -1.1D-28, 1.5D-28, -5.3D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958689 5 As dyy 18 -0.701817 5 As dxx + 23 -0.256872 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.348052D-01 Symmetry=ag + MO Center= 3.7D-28, 3.6D-28, 1.4D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.630791 5 As s 5 0.533527 5 As s + 3 -0.438258 5 As s + + Vector 16 Occ=0.000000D+00 E=-5.351219D-02 Symmetry=b1u + MO Center= -9.3D-23, -9.3D-23, 8.0D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.661040 5 As pz 17 -0.478289 5 As pz + 11 -0.279129 5 As pz + + Vector 17 Occ=0.000000D+00 E=-5.349471D-02 Symmetry=b3u + MO Center= -3.1D-13, -9.4D-23, -1.4D-22, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.661091 5 As px 15 -0.478238 5 As px + 9 -0.279144 5 As px + + Vector 18 Occ=0.000000D+00 E=-5.347724D-02 Symmetry=b2u + MO Center= -9.4D-23, -3.1D-13, -1.4D-22, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.661142 5 As py 16 -0.478187 5 As py + 10 -0.279158 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.529051D-01 Symmetry=ag + MO Center= -3.0D-27, -1.5D-27, -1.7D-27, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.188169 5 As s 4 -1.726579 5 As s + 24 -0.631718 5 As dxx 27 -0.631749 5 As dyy + 29 -0.631686 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.589651D-01 Symmetry=b1u + MO Center= -6.3D-24, -6.3D-24, -3.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.231182 5 As pz 17 1.228655 5 As pz + 11 -0.352128 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.589968D-01 Symmetry=b3u + MO Center= -4.9D-14, -6.0D-24, -5.1D-24, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.231154 5 As px 15 1.228675 5 As px + 9 -0.352116 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.590284D-01 Symmetry=b2u + MO Center= -6.0D-24, -4.9D-14, -5.1D-24, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.231127 5 As py 16 1.228695 5 As py + 10 -0.352104 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.240342D-01 Symmetry=ag + MO Center= -9.2D-29, -2.5D-30, -4.2D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986562 5 As dzz 24 -0.722174 5 As dxx + 27 -0.264306 5 As dyy 23 -0.235002 5 As dzz + 18 0.172039 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.240358D-01 Symmetry=b2g + MO Center= 5.1D-39, -3.1D-40, 2.3D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769009 5 As dxz 20 -0.421398 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.240447D-01 Symmetry=b3g + MO Center= -2.2D-40, 6.5D-39, 3.8D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769009 5 As dyz 22 -0.421397 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.240536D-01 Symmetry=b1g + MO Center= 3.0D-40, 4.5D-38, 5.8D-41, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769009 5 As dxy 19 -0.421397 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.240552D-01 Symmetry=ag + MO Center= 1.3D-28, 1.3D-29, 1.2D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986512 5 As dyy 24 -0.722216 5 As dxx + 29 -0.264378 5 As dzz 21 -0.235006 5 As dyy + 18 0.172031 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.271191D+00 Symmetry=ag + MO Center= -9.8D-27, 1.0D-27, 1.2D-27, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.353012 5 As s 24 -1.806857 5 As dxx + 27 -1.806865 5 As dyy 29 -1.806849 5 As dzz + 4 0.808026 5 As s 3 -0.603847 5 As s + 2 0.182398 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.992 0.992 0.992 1.000 0.992 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.992 0.992 1.000 1.000 1.000 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.846342 -10.711017 -3.135325 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.846095 -10.710810 -3.135285 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.846590 -10.711225 -3.135364 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.435 -0.054 10.376 + 2 2 15 17 b3g -0.435 -0.053 10.376 + 3 2 15 18 b2g -0.435 -0.053 10.376 + 4 1 18 19 b2g -0.230 0.197 11.610 + 5 1 17 19 b3g -0.230 0.197 11.611 + 6 1 16 19 b1g -0.230 0.197 11.611 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 3.4 + 2 12 0 0.21E-01 0.35E-01 4.5 + 3 18 0 0.69E-03 0.59E-03 4.5 + 4 24 6 0.36E-04 0.14E-06 4.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.130303074457 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.298379896 a.u. 8.1193 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.60768 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07346 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06200 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18116 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16243 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16244 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95043 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.06842 + ---------------------------------------------------------------------------- + Root 2 b3g 0.298394593 a.u. 8.1197 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.60769 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07346 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06199 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16243 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13264 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13262 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16244 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95042 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.06842 + ---------------------------------------------------------------------------- + Root 3 b2g 0.298409289 a.u. 8.1201 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.60769 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07347 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06198 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16243 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16244 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18119 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95042 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.06842 + ---------------------------------------------------------------------------- + Root 4 b2g 0.367369189 a.u. 9.9966 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.90597 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20102 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99821 + ---------------------------------------------------------------------------- + Root 5 b3g 0.367381814 a.u. 9.9970 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X -0.90608 Y -0.00001 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20108 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99821 + ---------------------------------------------------------------------------- + Root 6 b1g 0.367394440 a.u. 9.9973 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.90620 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20113 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99821 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.130303074457 + Excitation energy = 0.298379896205 + Excited state energy = -2232.831923178252 + + + Task times cpu: 22.7s wall: 22.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 65.5 + Time prior to 1st pass: 65.5 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664440 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.8734977728 -2.23D+03 1.71D-02 9.28D-02 66.4 + 7.73D-03 8.19D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.8896617698 -1.62D-02 7.42D-03 2.96D-03 66.8 + 4.43D-03 1.29D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.8915099091 -1.85D-03 2.35D-03 1.13D-03 67.2 + 1.32D-03 6.43D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.8921947692 -6.85D-04 9.96D-05 4.37D-06 67.6 + 9.56D-05 4.80D-06 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.8921963628 -1.59D-06 2.71D-06 8.14D-10 68.0 + 1.42D-06 2.43D-10 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2233.8921963635 -6.46D-10 3.19D-08 1.87D-13 68.4 + 4.72D-08 3.00D-13 + + + Total DFT energy = -2233.892196363453 + One electron energy = -3110.369102600799 + Coulomb energy = 957.825073106461 + Exchange-Corr. energy = -81.348166869116 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024747 + + Total iterative time = 2.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.767521D+01 Symmetry=b2u + MO Center= -2.3D-29, 1.6D-16, 9.4D-30, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993087 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.757131D+00 Symmetry=ag + MO Center= 1.7D-31, 1.6D-31, 1.3D-31, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.126848 5 As s 2 -0.488373 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.864515D+00 Symmetry=b1u + MO Center= -2.7D-28, -2.7D-28, -1.7D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083086 5 As pz 8 0.432732 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.864514D+00 Symmetry=b3u + MO Center= -9.8D-17, -4.5D-29, -1.6D-28, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083086 5 As px 6 0.432732 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.864513D+00 Symmetry=b2u + MO Center= -4.3D-29, -9.5D-17, -1.6D-28, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083086 5 As py 7 0.432732 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.522895D+00 Symmetry=ag + MO Center= -8.3D-33, -1.5D-33, -6.4D-32, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955728 5 As dzz 18 -0.699637 5 As dxx + 21 -0.256091 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.522895D+00 Symmetry=b2g + MO Center= 5.0D-28, -2.1D-43, -8.2D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713762 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.522894D+00 Symmetry=b3g + MO Center= -2.0D-43, 5.0D-28, -8.2D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713762 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.522893D+00 Symmetry=b1g + MO Center= -4.0D-28, -4.0D-28, 1.9D-44, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713762 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.522893D+00 Symmetry=ag + MO Center= 9.4D-32, -1.4D-31, -9.7D-33, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955725 5 As dyy 18 -0.699644 5 As dxx + 23 -0.256082 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.203267D-01 Symmetry=ag + MO Center= -7.9D-30, -7.9D-30, 6.9D-30, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643574 5 As s 5 0.442960 5 As s + 3 -0.418225 5 As s + + Vector 16 Occ=1.000000D+00 E=-1.970616D-01 Symmetry=b1u + MO Center= 4.8D-26, 4.8D-26, -3.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.804570 5 As pz 17 -0.326760 5 As pz + 11 -0.321605 5 As pz + + Vector 17 Occ=1.000000D+00 E=-1.970487D-01 Symmetry=b3u + MO Center= 3.8D-16, 4.1D-26, -5.5D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.804609 5 As px 15 -0.326716 5 As px + 9 -0.321616 5 As px + + Vector 18 Occ=1.000000D+00 E=-1.970359D-01 Symmetry=b2u + MO Center= 4.1D-26, 3.8D-16, -5.5D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.804649 5 As py 16 -0.326672 5 As py + 10 -0.321627 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.615313D-01 Symmetry=ag + MO Center= 9.4D-30, 1.0D-29, -1.2D-29, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.086005 5 As s 4 -1.749376 5 As s + 24 -0.573293 5 As dxx 27 -0.573345 5 As dyy + 29 -0.573241 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.665692D-01 Symmetry=b1u + MO Center= 3.7D-27, 3.7D-27, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.277335 5 As pz 14 1.142565 5 As pz + 11 -0.317465 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.666039D-01 Symmetry=b3u + MO Center= -1.9D-16, 1.9D-27, -2.5D-27, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277347 5 As px 12 1.142537 5 As px + 9 -0.317454 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.666385D-01 Symmetry=b2u + MO Center= 1.9D-27, -1.9D-16, -2.5D-27, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.277358 5 As py 13 1.142509 5 As py + 10 -0.317443 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.532997D-01 Symmetry=ag + MO Center= -7.5D-31, -2.0D-31, -9.3D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986087 5 As dzz 24 -0.721831 5 As dxx + 27 -0.264160 5 As dyy 23 -0.246781 5 As dzz + 18 0.180666 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.533011D-01 Symmetry=b2g + MO Center= -3.3D-41, 3.7D-42, -6.2D-42, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768156 5 As dxz 20 -0.442523 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.533087D-01 Symmetry=b3g + MO Center= -2.3D-42, -1.1D-41, -1.6D-43, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768156 5 As dyz 22 -0.442522 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.533163D-01 Symmetry=b1g + MO Center= 1.7D-41, 3.9D-43, 2.7D-42, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768156 5 As dxy 19 -0.442522 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.533177D-01 Symmetry=ag + MO Center= -3.3D-31, 5.6D-31, 1.4D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986035 5 As dyy 24 -0.721863 5 As dxx + 29 -0.264269 5 As dzz 21 -0.246788 5 As dyy + 18 0.180652 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.133359D+00 Symmetry=ag + MO Center= -7.2D-25, 4.8D-25, -4.7D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.455033 5 As s 24 -1.823728 5 As dxx + 27 -1.823734 5 As dyy 29 -1.823723 5 As dzz + 4 0.760900 5 As s 3 -0.626102 5 As s + 2 0.180286 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.767139D+01 Symmetry=b2u + MO Center= -3.5D-28, 5.1D-15, -3.0D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993089 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.751170D+00 Symmetry=ag + MO Center= 6.0D-11, 6.0D-11, 5.1D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127000 5 As s 2 -0.488608 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.857551D+00 Symmetry=b1u + MO Center= -5.1D-21, -5.1D-21, -5.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083813 5 As pz 8 0.432959 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.857550D+00 Symmetry=b3u + MO Center= -4.8D-11, -1.2D-21, -4.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083813 5 As px 6 0.432959 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.857549D+00 Symmetry=b2u + MO Center= -1.2D-21, -4.8D-11, -4.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083813 5 As py 7 0.432959 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.511262D+00 Symmetry=ag + MO Center= -5.3D-27, -1.8D-28, -7.6D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957703 5 As dzz 18 -0.701079 5 As dxx + 21 -0.256624 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.511262D+00 Symmetry=b2g + MO Center= 3.7D-21, 1.3D-31, -6.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717302 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.511261D+00 Symmetry=b3g + MO Center= 1.3D-31, 3.7D-21, -6.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717302 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.511260D+00 Symmetry=b1g + MO Center= -2.6D-21, -2.6D-21, -5.2D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717302 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.511260D+00 Symmetry=ag + MO Center= -1.2D-26, 1.9D-26, 7.6D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957699 5 As dyy 18 -0.701092 5 As dxx + 23 -0.256607 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.167921D-01 Symmetry=ag + MO Center= 1.8D-26, 1.8D-26, -1.5D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.654349 5 As s 5 0.517959 5 As s + 3 -0.442911 5 As s + + Vector 16 Occ=0.000000D+00 E=-9.251382D-02 Symmetry=b1u + MO Center= 2.9D-19, 2.9D-19, 2.2D-11, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.734683 5 As pz 17 -0.402691 5 As pz + 11 -0.300625 5 As pz + + Vector 17 Occ=0.000000D+00 E=-9.249811D-02 Symmetry=b3u + MO Center= -2.4D-11, 2.4D-19, -3.2D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.734729 5 As px 15 -0.402642 5 As px + 9 -0.300638 5 As px + + Vector 18 Occ=0.000000D+00 E=-9.248239D-02 Symmetry=b2u + MO Center= 2.4D-19, -2.4D-11, -3.2D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.734776 5 As py 16 -0.402593 5 As py + 10 -0.300651 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.207042D-01 Symmetry=b1u + MO Center= 4.7D-21, 4.7D-21, -1.9D-11, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.255466 5 As pz 14 1.188708 5 As pz + 11 -0.335059 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.207374D-01 Symmetry=b3u + MO Center= 1.2D-11, 2.3D-21, -3.0D-21, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.255482 5 As px 12 1.188679 5 As px + 9 -0.335047 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.207706D-01 Symmetry=b2u + MO Center= 2.3D-21, 1.2D-11, -3.0D-21, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.255498 5 As py 13 1.188651 5 As py + 10 -0.335035 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.278385D-01 Symmetry=ag + MO Center= 4.1D-25, 7.4D-25, -9.7D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.141415 5 As s 4 -1.731495 5 As s + 24 -0.603850 5 As dxx 27 -0.603886 5 As dyy + 29 -0.603813 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.739420D-01 Symmetry=ag + MO Center= 4.3D-26, 8.5D-28, 4.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986418 5 As dzz 24 -0.722068 5 As dxx + 27 -0.264262 5 As dyy 23 -0.239006 5 As dzz + 18 0.174971 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.739436D-01 Symmetry=b2g + MO Center= 9.1D-35, -4.1D-38, 3.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768750 5 As dxz 20 -0.428579 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.739524D-01 Symmetry=b3g + MO Center= 4.1D-38, 4.2D-35, -1.4D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768750 5 As dyz 22 -0.428578 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.739613D-01 Symmetry=b1g + MO Center= 4.5D-35, 6.6D-35, -1.4D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768750 5 As dxy 19 -0.428577 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.739628D-01 Symmetry=ag + MO Center= 2.0D-26, -7.6D-27, 5.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986366 5 As dyy 24 -0.722110 5 As dxx + 29 -0.264343 5 As dzz 21 -0.239011 5 As dyy + 18 0.174962 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.206412D+00 Symmetry=ag + MO Center= -5.6D-26, 6.7D-26, -3.0D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.397335 5 As s 24 -1.814713 5 As dxx + 27 -1.814721 5 As dyy 29 -1.814706 5 As dzz + 4 0.773456 5 As s 3 -0.613740 5 As s + 2 0.179124 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 22 19 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 25 26 27 28 29 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.862385 -10.749037 -3.113349 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.862132 -10.748821 -3.113311 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.862639 -10.749253 -3.113386 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.417 -0.093 8.824 + 2 2 15 17 b3g -0.417 -0.092 8.824 + 3 2 15 18 b2g -0.417 -0.092 8.825 + 4 1 18 19 b2g -0.197 0.162 9.757 + 5 1 17 19 b3g -0.197 0.162 9.757 + 6 1 16 19 b1g -0.197 0.162 9.758 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 1.9 + 2 12 0 0.89E-02 0.37E-01 2.7 + 3 18 3 0.14E-03 0.42E-04 2.7 + 4 21 6 0.80E-05 0.50E-08 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.892196363453 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.314241599 a.u. 8.5510 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.00002 Z 0.57032 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06814 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06621 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18474 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16565 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16565 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95079 + ---------------------------------------------------------------------------- + Root 2 b3g 0.314256105 a.u. 8.5513 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X -0.57035 Y 0.00003 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06815 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06620 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16564 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13526 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13524 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16566 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95079 + ---------------------------------------------------------------------------- + Root 3 b2g 0.314270610 a.u. 8.5517 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.57038 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06816 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06619 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16565 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16565 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18478 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95078 + ---------------------------------------------------------------------------- + Root 4 b2g 0.357237276 a.u. 9.7209 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.91953 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20137 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99880 + ---------------------------------------------------------------------------- + Root 5 b3g 0.357250500 a.u. 9.7213 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.91966 Y 0.00000 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20143 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99880 + ---------------------------------------------------------------------------- + Root 6 b1g 0.357263726 a.u. 9.7216 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z -0.91979 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20150 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99880 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.892196363453 + Excitation energy = 0.314241598884 + Excited state energy = -2233.577954764570 + + + Task times cpu: 12.8s wall: 12.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 78.2 + Time prior to 1st pass: 78.2 + + #quartets = 2.211D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12664440 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.8062457816 -2.23D+03 1.71D-02 9.48D-02 79.2 + 7.82D-03 8.42D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.8222635884 -1.60D-02 7.67D-03 3.07D-03 79.6 + 4.70D-03 1.36D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.8241252736 -1.86D-03 2.50D-03 1.26D-03 80.0 + 1.46D-03 7.08D-04 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.8249068427 -7.82D-04 1.11D-04 4.81D-06 80.4 + 1.05D-04 5.21D-06 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.8249086926 -1.85D-06 2.87D-06 1.19D-09 80.8 + 2.92D-06 4.93D-10 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2233.8249086935 -9.25D-10 2.74D-08 3.29D-13 81.2 + 2.35D-08 1.78D-13 + + + Total DFT energy = -2233.824908693539 + One electron energy = -3110.335673652643 + Coulomb energy = 957.790352719699 + Exchange-Corr. energy = -81.279587760596 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024872 + + Total iterative time = 2.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.767515D+01 Symmetry=b2u + MO Center= -1.4D-23, 2.3D-12, -1.4D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993082 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.757385D+00 Symmetry=ag + MO Center= 2.8D-13, 2.8D-13, 8.1D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.126867 5 As s 2 -0.488370 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.865071D+00 Symmetry=b1u + MO Center= -4.1D-23, -4.1D-23, -4.6D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083069 5 As pz 8 0.432735 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.865070D+00 Symmetry=b3u + MO Center= 3.6D-13, -4.8D-23, -4.6D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083069 5 As px 6 0.432735 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.865069D+00 Symmetry=b2u + MO Center= -4.8D-23, 3.5D-13, -4.6D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083069 5 As py 7 0.432735 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.523728D+00 Symmetry=ag + MO Center= 1.7D-28, 1.7D-28, -3.4D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955726 5 As dzz 18 -0.699636 5 As dxx + 21 -0.256090 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.523728D+00 Symmetry=b2g + MO Center= -5.3D-23, 8.0D-35, -5.3D-23, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713759 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.523727D+00 Symmetry=b3g + MO Center= 8.0D-35, -5.3D-23, -5.4D-23, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713759 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.523726D+00 Symmetry=b1g + MO Center= -5.5D-23, -5.5D-23, 6.6D-35, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713759 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.523726D+00 Symmetry=ag + MO Center= -4.6D-29, -9.8D-29, 9.0D-29, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955724 5 As dyy 18 -0.699643 5 As dxx + 23 -0.256081 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.208576D-01 Symmetry=ag + MO Center= -8.6D-11, -8.5D-11, 8.5D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644790 5 As s 5 0.442088 5 As s + 3 -0.418427 5 As s + + Vector 16 Occ=1.000000D+00 E=-1.974292D-01 Symmetry=b1u + MO Center= 1.6D-21, 1.6D-21, -8.5D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.803679 5 As pz 17 -0.327756 5 As pz + 11 -0.321388 5 As pz + + Vector 17 Occ=1.000000D+00 E=-1.974164D-01 Symmetry=b3u + MO Center= 8.5D-11, 1.3D-21, -1.9D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.803718 5 As px 15 -0.327712 5 As px + 9 -0.321399 5 As px + + Vector 18 Occ=1.000000D+00 E=-1.974036D-01 Symmetry=b2u + MO Center= 1.3D-21, 8.5D-11, -1.9D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.803757 5 As py 16 -0.327668 5 As py + 10 -0.321409 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.614058D-01 Symmetry=ag + MO Center= -5.9D-09, -5.8D-09, 5.0D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.086928 5 As s 4 -1.748702 5 As s + 24 -0.573662 5 As dxx 27 -0.573714 5 As dyy + 29 -0.573610 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.639168D-01 Symmetry=b1u + MO Center= 7.3D-21, 7.3D-21, -5.0D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.277080 5 As pz 14 1.143191 5 As pz + 11 -0.317743 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.639510D-01 Symmetry=b3u + MO Center= 5.9D-09, 9.1D-21, -8.6D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277091 5 As px 12 1.143164 5 As px + 9 -0.317732 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.639852D-01 Symmetry=b2u + MO Center= 9.0D-21, 5.8D-09, -8.5D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.277103 5 As py 13 1.143136 5 As py + 10 -0.317721 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.532254D-01 Symmetry=ag + MO Center= 4.7D-26, -1.0D-26, -1.8D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986087 5 As dzz 24 -0.721830 5 As dxx + 27 -0.264160 5 As dyy 23 -0.246788 5 As dzz + 18 0.180670 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.532268D-01 Symmetry=b2g + MO Center= 1.7D-35, -9.3D-39, 1.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768156 5 As dxz 20 -0.442534 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.532344D-01 Symmetry=b3g + MO Center= -1.8D-39, 1.7D-35, 1.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768156 5 As dyz 22 -0.442534 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.532420D-01 Symmetry=b1g + MO Center= 1.1D-35, -1.6D-35, 6.3D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768156 5 As dxy 19 -0.442533 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.532434D-01 Symmetry=ag + MO Center= -2.3D-26, 2.5D-26, 2.0D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986034 5 As dyy 24 -0.721863 5 As dxx + 29 -0.264269 5 As dzz 21 -0.246794 5 As dyy + 18 0.180657 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.132428D+00 Symmetry=ag + MO Center= 3.1D-24, 8.8D-25, 3.1D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.454405 5 As s 24 -1.823639 5 As dxx + 27 -1.823645 5 As dyy 29 -1.823633 5 As dzz + 4 0.761016 5 As s 3 -0.625997 5 As s + 2 0.180298 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.767132D+01 Symmetry=b2u + MO Center= -1.7D-27, 2.6D-14, -1.6D-27, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993084 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.751355D+00 Symmetry=ag + MO Center= 1.8D-11, 1.8D-11, 9.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.127052 5 As s 2 -0.488604 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.858034D+00 Symmetry=b1u + MO Center= -9.0D-21, -8.9D-21, -9.8D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083798 5 As pz 8 0.432963 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.858032D+00 Symmetry=b3u + MO Center= -9.0D-12, -2.5D-22, -8.3D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083798 5 As px 6 0.432963 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.858031D+00 Symmetry=b2u + MO Center= -2.6D-22, -9.4D-12, -8.5D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083798 5 As py 7 0.432963 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.512025D+00 Symmetry=ag + MO Center= 2.1D-27, 8.5D-28, 2.9D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957696 5 As dzz 18 -0.701074 5 As dxx + 21 -0.256622 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.512025D+00 Symmetry=b2g + MO Center= 1.6D-21, 9.8D-32, -4.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717290 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.512024D+00 Symmetry=b3g + MO Center= 9.7D-32, 1.6D-21, -4.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717290 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.512023D+00 Symmetry=b1g + MO Center= -1.7D-21, -1.7D-21, 1.7D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717290 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.512022D+00 Symmetry=ag + MO Center= -8.4D-27, 1.3D-26, 3.7D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957692 5 As dyy 18 -0.701087 5 As dxx + 23 -0.256605 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.178143D-01 Symmetry=ag + MO Center= -1.3D-10, -1.2D-10, 1.3D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.650362 5 As s 5 0.530285 5 As s + 3 -0.443841 5 As s + + Vector 16 Occ=0.000000D+00 E=-9.458005D-02 Symmetry=b1u + MO Center= 1.0D-19, 1.0D-19, -1.2D-10, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.727489 5 As pz 17 -0.410267 5 As pz + 11 -0.298622 5 As pz + + Vector 17 Occ=0.000000D+00 E=-9.456433D-02 Symmetry=b3u + MO Center= 1.1D-10, 9.1D-20, -1.3D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.727536 5 As px 15 -0.410218 5 As px + 9 -0.298635 5 As px + + Vector 18 Occ=0.000000D+00 E=-9.454861D-02 Symmetry=b2u + MO Center= 9.1D-20, 1.1D-10, -1.3D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.727583 5 As py 16 -0.410169 5 As py + 10 -0.298648 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.191883D-01 Symmetry=ag + MO Center= -2.8D-25, -2.1D-25, 4.2D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.151181 5 As s 4 -1.730618 5 As s + 24 -0.609787 5 As dxx 27 -0.609822 5 As dyy + 29 -0.609752 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.194020D-01 Symmetry=b1u + MO Center= 1.4D-21, 1.4D-21, -8.6D-12, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.253011 5 As pz 14 1.193124 5 As pz + 11 -0.336894 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.194350D-01 Symmetry=b3u + MO Center= 3.0D-12, 5.2D-22, -7.5D-22, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.253027 5 As px 12 1.193096 5 As px + 9 -0.336882 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.194679D-01 Symmetry=b2u + MO Center= 5.2D-22, 3.0D-12, -7.5D-22, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.253043 5 As py 13 1.193067 5 As py + 10 -0.336871 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.734403D-01 Symmetry=ag + MO Center= 3.2D-26, 9.5D-27, 3.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986417 5 As dzz 24 -0.722067 5 As dxx + 27 -0.264264 5 As dyy 23 -0.239033 5 As dzz + 18 0.174990 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.734418D-01 Symmetry=b2g + MO Center= 4.6D-35, -9.9D-39, 2.4D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768748 5 As dxz 20 -0.428628 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.734506D-01 Symmetry=b3g + MO Center= -5.7D-38, 4.6D-35, -5.8D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768748 5 As dyz 22 -0.428627 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.734593D-01 Symmetry=b1g + MO Center= -1.0D-36, 4.5D-36, -3.2D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768748 5 As dxy 19 -0.428626 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.734608D-01 Symmetry=ag + MO Center= 4.1D-27, -2.2D-26, -1.8D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986365 5 As dyy 24 -0.722109 5 As dxx + 29 -0.264341 5 As dzz 21 -0.239038 5 As dyy + 18 0.174982 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.205408D+00 Symmetry=ag + MO Center= -9.4D-27, 2.7D-26, 1.3D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.386370 5 As s 24 -1.812626 5 As dxx + 27 -1.812633 5 As dyy 29 -1.812618 5 As dzz + 4 0.778322 5 As s 3 -0.613294 5 As s + 2 0.179392 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.877655 -10.757945 -3.119710 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.877402 -10.757730 -3.119673 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.877908 -10.758160 -3.119748 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.418 -0.095 8.796 + 2 2 15 17 b3g -0.418 -0.095 8.796 + 3 2 15 18 b2g -0.418 -0.095 8.797 + 4 1 18 19 b2g -0.197 0.161 9.764 + 5 1 17 19 b3g -0.197 0.161 9.764 + 6 1 16 19 b1g -0.197 0.161 9.764 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 1.9 + 2 12 0 0.92E-02 0.36E-01 2.7 + 3 18 3 0.14E-03 0.46E-04 2.7 + 4 21 6 0.81E-05 0.45E-08 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.824908693539 a.u. + = 3.7509 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.315694386 a.u. 8.5905 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00005 Y -0.00002 Z -0.56758 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.06780 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06645 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18481 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16571 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16571 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95071 + ---------------------------------------------------------------------------- + Root 2 b3g 0.315709058 a.u. 8.5909 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.56761 Y -0.00004 Z -0.00005 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.06781 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06644 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16570 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13531 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13529 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16572 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95071 + ---------------------------------------------------------------------------- + Root 3 b2g 0.315723727 a.u. 8.5913 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.56764 Z -0.00002 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.06782 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06644 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16571 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16571 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18484 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95070 + ---------------------------------------------------------------------------- + Root 4 b2g 0.358082996 a.u. 9.7439 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.92428 Z 0.00001 + Transition Moments XX -0.00002 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00002 YZ 0.00000 ZZ -0.00002 + Dipole Oscillator Strength 0.20394 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99878 + ---------------------------------------------------------------------------- + Root 5 b3g 0.358096250 a.u. 9.7443 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X -0.92441 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00002 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00002 YZ 0.00000 ZZ 0.00002 + Dipole Oscillator Strength 0.20400 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99878 + ---------------------------------------------------------------------------- + Root 6 b1g 0.358109505 a.u. 9.7447 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.92454 + Transition Moments XX -0.00002 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00002 YZ 0.00000 ZZ -0.00002 + Dipole Oscillator Strength 0.20407 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99878 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.824908693539 + Excitation energy = 0.315694385898 + Excited state energy = -2233.509214307641 + + + Task times cpu: 12.8s wall: 12.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 90.6 + Time prior to 1st pass: 90.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799336 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2229.5521777922 -2.23D+03 1.27D-02 3.19D-01 91.0 + 5.98D-03 3.03D-01 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2229.5780163729 -2.58D-02 2.05D-03 8.24D-04 91.5 + 1.40D-03 2.02D-04 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2229.5785596067 -5.43D-04 6.58D-04 5.10D-05 91.9 + 7.02D-04 1.90D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2229.5786101472 -5.05D-05 9.69D-05 7.52D-07 92.4 + 1.45D-04 1.41D-06 + d= 0,ls=0.0,diis 5 -2229.5786117857 -1.64D-06 1.90D-05 4.58D-08 92.8 + 4.38D-05 1.51D-07 + d= 0,ls=0.0,diis 6 -2229.5786118914 -1.06D-07 4.54D-06 1.90D-09 93.3 + 6.30D-06 1.61D-09 + + + Total DFT energy = -2229.578611891406 + One electron energy = -3110.254145192078 + Coulomb energy = 957.694658084097 + Exchange-Corr. energy = -77.019124783425 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000023391 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.785166D+01 Symmetry=b2u + MO Center= -7.4D-28, 4.5D-16, -7.2D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992685 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.996618D+00 Symmetry=ag + MO Center= 1.5D-11, 1.5D-11, 1.2D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128923 5 As s 2 -0.488241 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.117273D+00 Symmetry=b1u + MO Center= -2.4D-22, -2.5D-22, -1.1D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.081599 5 As pz 8 0.433120 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.117272D+00 Symmetry=b3u + MO Center= -1.3D-11, -1.4D-22, -2.6D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.081599 5 As px 6 0.433120 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.117271D+00 Symmetry=b2u + MO Center= -1.5D-22, -1.3D-11, -2.8D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.081599 5 As py 7 0.433120 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.770287D+00 Symmetry=ag + MO Center= -1.0D-27, -6.0D-28, 1.1D-27, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955088 5 As dzz 18 -0.699167 5 As dxx + 21 -0.255921 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.770287D+00 Symmetry=b2g + MO Center= 3.0D-23, 1.2D-33, -2.5D-22, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.712614 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.770286D+00 Symmetry=b3g + MO Center= 1.6D-33, 3.2D-23, -2.2D-22, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.712614 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.770285D+00 Symmetry=b1g + MO Center= -1.4D-22, -1.7D-22, 1.8D-34, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.712615 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.770285D+00 Symmetry=ag + MO Center= 4.5D-27, -3.9D-27, -1.6D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955085 5 As dyy 18 -0.699177 5 As dxx + 23 -0.255908 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-7.575557D-01 Symmetry=ag + MO Center= 7.6D-27, 6.5D-27, -4.6D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589879 5 As s 5 0.500542 5 As s + 3 -0.422383 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.514129D-01 Symmetry=b1u + MO Center= 3.0D-21, 2.6D-21, 1.8D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.828415 5 As pz 11 -0.331299 5 As pz + 17 -0.299818 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.514028D-01 Symmetry=b3u + MO Center= -4.0D-12, 3.9D-21, -6.2D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.828450 5 As px 9 -0.331309 5 As px + 15 -0.299779 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.513926D-01 Symmetry=b2u + MO Center= 3.2D-21, -3.3D-12, -4.5D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.828484 5 As py 10 -0.331318 5 As py + 16 -0.299740 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.779070D-01 Symmetry=b1u + MO Center= 4.7D-22, 4.1D-22, -2.5D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283927 5 As pz 14 1.125383 5 As pz + 11 -0.312470 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.779402D-01 Symmetry=b3u + MO Center= 1.4D-12, 1.7D-22, -2.7D-22, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283936 5 As px 12 1.125357 5 As px + 9 -0.312460 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.779734D-01 Symmetry=b2u + MO Center= 1.4D-22, 1.2D-12, -2.0D-22, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.283945 5 As py 13 1.125332 5 As py + 10 -0.312450 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.829294D-01 Symmetry=ag + MO Center= 1.5D-26, 5.6D-27, -1.2D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.166847 5 As s 4 -1.740032 5 As s + 24 -0.623920 5 As dxx 27 -0.623965 5 As dyy + 29 -0.623876 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.079062D-01 Symmetry=ag + MO Center= 1.2D-27, 7.3D-28, 1.7D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.985967 5 As dzz 24 -0.721745 5 As dxx + 27 -0.264133 5 As dyy 23 -0.249247 5 As dzz + 18 0.182470 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.079075D-01 Symmetry=b2g + MO Center= -6.6D-37, 5.5D-39, 2.5D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.767943 5 As dxz 20 -0.446944 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.079150D-01 Symmetry=b3g + MO Center= -1.3D-39, -1.4D-36, 1.1D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.767943 5 As dyz 22 -0.446943 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.079225D-01 Symmetry=b1g + MO Center= -1.3D-36, -7.1D-37, -8.0D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.767943 5 As dxy 19 -0.446943 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.079238D-01 Symmetry=ag + MO Center= -5.2D-27, 1.9D-27, 7.0D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.985918 5 As dyy 24 -0.721775 5 As dxx + 29 -0.264232 5 As dzz 21 -0.249254 5 As dyy + 18 0.182457 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.322856D+00 Symmetry=ag + MO Center= -2.4D-26, 2.4D-29, -5.7D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.378993 5 As s 24 -1.810510 5 As dxx + 27 -1.810515 5 As dyy 29 -1.810505 5 As dzz + 4 0.818240 5 As s 3 -0.612705 5 As s + 2 0.188510 5 As s 18 -0.152640 5 As dxx + 21 -0.152638 5 As dyy 23 -0.152641 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.784741D+01 Symmetry=b2u + MO Center= -6.5D-26, 4.8D-14, -6.3D-26, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992685 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.989949D+00 Symmetry=ag + MO Center= 1.1D-11, 1.1D-11, 1.1D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129848 5 As s 2 -0.488561 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.109347D+00 Symmetry=b1u + MO Center= -1.4D-22, -1.7D-22, -1.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.082126 5 As pz 8 0.433287 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.109346D+00 Symmetry=b3u + MO Center= -1.0D-11, -1.3D-22, -1.4D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.082126 5 As px 6 0.433287 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.109345D+00 Symmetry=b2u + MO Center= -1.2D-22, -9.8D-12, -1.6D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.082126 5 As py 7 0.433287 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.756841D+00 Symmetry=ag + MO Center= 1.1D-27, 1.1D-29, -2.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957774 5 As dzz 18 -0.701130 5 As dxx + 21 -0.256644 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.756841D+00 Symmetry=b2g + MO Center= -4.2D-23, 3.3D-34, -6.5D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717429 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.756840D+00 Symmetry=b3g + MO Center= 5.0D-34, -5.0D-23, -7.1D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717429 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.756839D+00 Symmetry=b1g + MO Center= -5.6D-23, -6.1D-23, 2.6D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717429 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.756839D+00 Symmetry=ag + MO Center= 7.5D-28, -2.8D-27, 4.3D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957769 5 As dyy 18 -0.701145 5 As dxx + 23 -0.256624 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.711052D-01 Symmetry=ag + MO Center= -2.4D-10, -2.4D-10, 1.2D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643870 5 As s 5 0.513214 5 As s + 3 -0.447789 5 As s + + Vector 16 Occ=0.000000D+00 E= 2.887132D-02 Symmetry=b1u + MO Center= 7.6D-21, 9.8D-21, -1.4D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.571643 5 As pz 14 0.564088 5 As pz + 11 -0.254556 5 As pz + + Vector 17 Occ=0.000000D+00 E= 2.889061D-02 Symmetry=b3u + MO Center= 2.4D-10, 5.2D-21, -1.3D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.571589 5 As px 12 0.564146 5 As px + 9 -0.254573 5 As px + + Vector 18 Occ=0.000000D+00 E= 2.890990D-02 Symmetry=b2u + MO Center= 5.1D-21, 2.4D-10, -1.7D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.571535 5 As py 13 0.564204 5 As py + 10 -0.254590 5 As py + + Vector 19 Occ=0.000000D+00 E= 3.305836D-01 Symmetry=ag + MO Center= -2.4D-08, -2.4D-08, 1.5D-08, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.240127 5 As s 4 -1.707960 5 As s + 24 -0.658066 5 As dxx 27 -0.658093 5 As dyy + 29 -0.658039 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.383157D-01 Symmetry=b1u + MO Center= -4.1D-19, -2.9D-19, -1.5D-08, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.278505 5 As pz 17 1.188101 5 As pz + 11 -0.376109 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.383449D-01 Symmetry=b3u + MO Center= 2.4D-08, -7.1D-19, 6.3D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.278480 5 As px 15 1.188127 5 As px + 9 -0.376097 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.383741D-01 Symmetry=b2u + MO Center= -6.9D-19, 2.4D-08, 4.4D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.278454 5 As py 16 1.188153 5 As py + 10 -0.376085 5 As py + + Vector 23 Occ=0.000000D+00 E= 6.373556D-01 Symmetry=ag + MO Center= -1.9D-26, -8.6D-26, -4.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986425 5 As dzz 24 -0.722079 5 As dxx + 27 -0.264272 5 As dyy 23 -0.238724 5 As dzz + 18 0.174763 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.373571D-01 Symmetry=b2g + MO Center= -8.0D-35, -4.5D-36, 9.5D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768769 5 As dxz 20 -0.428072 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.373653D-01 Symmetry=b3g + MO Center= 5.9D-38, -4.3D-34, -6.5D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768769 5 As dyz 22 -0.428071 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.373735D-01 Symmetry=b1g + MO Center= -7.6D-34, -1.5D-36, -4.5D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768769 5 As dxy 19 -0.428071 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.373750D-01 Symmetry=ag + MO Center= -2.9D-25, 3.3D-25, 3.9D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986381 5 As dyy 24 -0.722115 5 As dxx + 29 -0.264339 5 As dzz 21 -0.238728 5 As dyy + 18 0.174755 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.376673D+00 Symmetry=ag + MO Center= -1.8D-24, 1.9D-23, 6.2D-24, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.309532 5 As s 24 -1.799789 5 As dxx + 27 -1.799796 5 As dyy 29 -1.799782 5 As dzz + 4 0.835531 5 As s 3 -0.593138 5 As s + 2 0.187688 5 As s 18 -0.155266 5 As dxx + 21 -0.155264 5 As dyy 23 -0.155268 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 0.999 0.976 0.976 0.976 0.976 0.976 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.976 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.672578 -10.548045 -3.124533 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.672356 -10.547858 -3.124498 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.672801 -10.548232 -3.124569 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26213683 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.571 0.029 16.326 + 2 2 15 17 b3g -0.571 0.029 16.327 + 3 2 15 18 b2g -0.571 0.029 16.327 + 4 1 18 19 b3u -0.351 0.278 17.124 + 5 1 17 19 b2u -0.351 0.278 17.124 + 6 1 16 19 au -0.351 0.278 17.125 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.6 + 2 12 0 0.64E-01 0.38E-01 1.9 + 3 18 0 0.41E-01 0.61E-02 1.9 + 4 24 0 0.20E-01 0.24E-02 2.0 + 5 30 0 0.20E-02 0.12E-03 1.9 + 6 36 0 0.38E-01 0.49E-02 2.0 + 7 42 3 0.71E-02 0.63E-03 2.0 + 8 45 3 0.13E-02 0.86E-05 1.5 + 9 48 6 0.39E-04 0.13E-06 1.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2229.578611891406 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.300411096 a.u. 8.1746 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.63957 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08192 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.05407 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17783 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15945 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15945 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94063 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.16158 + ---------------------------------------------------------------------------- + Root 2 b3g 0.300424665 a.u. 8.1750 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.63957 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08193 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.05407 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15944 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13020 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13018 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15945 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94062 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.16157 + ---------------------------------------------------------------------------- + Root 3 b2g 0.300438232 a.u. 8.1753 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.63957 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08193 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05406 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15945 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15945 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17786 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94062 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.16156 + ---------------------------------------------------------------------------- + Root 4 b2g 0.385785561 a.u. 10.4978 eV + = 3.7632 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.86001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19022 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.05786 + Occ. 18 alpha b2u --- Virt. 22 alpha ag -0.99568 + ---------------------------------------------------------------------------- + Root 5 b3g 0.385797382 a.u. 10.4981 eV + = 3.7632 + ---------------------------------------------------------------------------- + Transition Moments X -0.86012 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19028 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.05787 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.99568 + ---------------------------------------------------------------------------- + Root 6 b1g 0.385809204 a.u. 10.4984 eV + = 3.7632 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.86024 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19033 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.05788 + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99568 + + Target root = 1 + Target symmetry = none + Ground state energy = -2229.578611891406 + Excitation energy = 0.300411096004 + Excited state energy = -2229.278200795402 + + + Task times cpu: 19.5s wall: 19.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 110.0 + Time prior to 1st pass: 110.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799336 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.6430230015 -2.23D+03 1.28D-02 6.85D-02 110.7 + 5.54D-03 5.52D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.6603846255 -1.74D-02 1.20D-03 5.68D-04 111.3 + 1.97D-03 2.82D-04 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.6606622115 -2.78D-04 4.26D-04 3.66D-05 112.0 + 2.89D-04 4.17D-05 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.6606835586 -2.13D-05 7.72D-05 2.11D-06 112.7 + 1.70D-04 2.15D-06 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.6606853650 -1.81D-06 1.66D-05 1.50D-08 113.3 + 3.82D-05 6.46D-08 + d= 0,ls=0.0,diis 6 -2233.6606854262 -6.12D-08 1.66D-06 2.70D-10 114.0 + 1.70D-06 1.91D-10 + + + Total DFT energy = -2233.660685426194 + One electron energy = -3110.688057256128 + Coulomb energy = 958.162873246048 + Exchange-Corr. energy = -81.135501416114 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024079 + + Total iterative time = 3.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.824767D+01 Symmetry=b2u + MO Center= -6.1D-26, 1.6D-14, -5.7D-26, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993002 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.093186D+00 Symmetry=ag + MO Center= -5.6D-28, -5.6D-28, -5.7D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133385 5 As s 2 -0.487847 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.152798D+00 Symmetry=b1u + MO Center= -1.7D-23, -1.7D-23, 2.8D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083312 5 As pz 8 0.433022 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.152798D+00 Symmetry=b3u + MO Center= 2.8D-13, -1.7D-23, -1.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083312 5 As px 6 0.433022 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.152797D+00 Symmetry=b2u + MO Center= -1.7D-23, 2.8D-13, -1.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083312 5 As py 7 0.433022 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.722130D+00 Symmetry=ag + MO Center= -1.8D-27, -6.4D-28, 2.4D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956256 5 As dzz 18 -0.700022 5 As dxx + 21 -0.256234 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.722129D+00 Symmetry=b2g + MO Center= -2.1D-23, 1.4D-35, -2.0D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.714709 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.722129D+00 Symmetry=b3g + MO Center= 1.3D-35, -2.0D-23, -2.0D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.714709 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.722128D+00 Symmetry=b1g + MO Center= -2.1D-23, -2.1D-23, 1.5D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.714709 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.722128D+00 Symmetry=ag + MO Center= -5.9D-28, 8.8D-28, -2.5D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956253 5 As dyy 18 -0.700031 5 As dxx + 23 -0.256222 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.601002D-01 Symmetry=ag + MO Center= -3.3D-09, -3.3D-09, 3.1D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.610986 5 As s 5 0.476867 5 As s + 3 -0.414809 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.895781D-01 Symmetry=b1u + MO Center= 2.4D-18, 2.6D-18, -3.1D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.815247 5 As pz 11 -0.324256 5 As pz + 17 -0.314771 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.895668D-01 Symmetry=b3u + MO Center= 3.3D-09, 2.1D-18, -2.6D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.815284 5 As px 9 -0.324266 5 As px + 15 -0.314729 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.895556D-01 Symmetry=b2u + MO Center= 2.1D-18, 3.3D-09, -2.7D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.815320 5 As py 10 -0.324276 5 As py + 16 -0.314688 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.350268D-01 Symmetry=ag + MO Center= 3.9D-24, 5.3D-24, -3.9D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.136182 5 As s 4 -1.744870 5 As s + 24 -0.604387 5 As dxx 27 -0.604435 5 As dyy + 29 -0.604340 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.375740D-01 Symmetry=b1u + MO Center= 8.8D-20, 9.3D-20, -2.7D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.280342 5 As pz 14 1.134972 5 As pz + 11 -0.313967 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.376077D-01 Symmetry=b3u + MO Center= 2.0D-11, 5.2D-20, -6.6D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.280352 5 As px 12 1.134945 5 As px + 9 -0.313957 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.376415D-01 Symmetry=b2u + MO Center= 5.2D-20, 2.0D-11, -7.0D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.280362 5 As py 13 1.134919 5 As py + 10 -0.313946 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.465599D-01 Symmetry=ag + MO Center= -5.5D-26, 7.4D-26, 1.1D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986180 5 As dzz 24 -0.721900 5 As dxx + 27 -0.264188 5 As dyy 23 -0.244728 5 As dzz + 18 0.179162 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.465612D-01 Symmetry=b2g + MO Center= -5.6D-34, -2.2D-36, 6.5D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768324 5 As dxz 20 -0.438841 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.465687D-01 Symmetry=b3g + MO Center= 2.3D-36, -1.9D-33, 1.9D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768324 5 As dyz 22 -0.438840 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.465762D-01 Symmetry=b1g + MO Center= -1.0D-33, -8.4D-34, -1.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768324 5 As dxy 19 -0.438840 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.465776D-01 Symmetry=ag + MO Center= -2.2D-25, -4.9D-26, -3.7D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986130 5 As dyy 24 -0.721931 5 As dxx + 29 -0.264291 5 As dzz 21 -0.244735 5 As dyy + 18 0.179149 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.253692D+00 Symmetry=ag + MO Center= 3.3D-25, 6.7D-25, -4.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.409075 5 As s 24 -1.816335 5 As dxx + 27 -1.816341 5 As dyy 29 -1.816330 5 As dzz + 4 0.798547 5 As s 3 -0.611468 5 As s + 2 0.184240 5 As s 18 -0.151892 5 As dxx + 21 -0.151890 5 As dyy 23 -0.151893 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.824273D+01 Symmetry=b2u + MO Center= -7.3D-25, 1.8D-13, -6.9D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992996 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.085304D+00 Symmetry=ag + MO Center= 3.2D-11, 3.2D-11, 2.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133364 5 As s 2 -0.488102 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.142756D+00 Symmetry=b1u + MO Center= -1.6D-21, -1.7D-21, -3.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083852 5 As pz 8 0.433205 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.142755D+00 Symmetry=b3u + MO Center= -2.6D-11, -4.9D-22, -1.4D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083852 5 As px 6 0.433205 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.142753D+00 Symmetry=b2u + MO Center= -4.9D-22, -2.6D-11, -1.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083852 5 As py 7 0.433205 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.709618D+00 Symmetry=ag + MO Center= -9.7D-26, -3.5D-26, -6.5D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958526 5 As dzz 18 -0.701681 5 As dxx + 21 -0.256846 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.709618D+00 Symmetry=b2g + MO Center= 7.5D-22, 2.1D-32, -1.6D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718778 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.709617D+00 Symmetry=b3g + MO Center= 2.3D-32, 7.9D-22, -1.7D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718778 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.709616D+00 Symmetry=b1g + MO Center= -8.0D-22, -8.0D-22, -1.7D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718778 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.709616D+00 Symmetry=ag + MO Center= -3.8D-27, 5.4D-27, 1.8D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958521 5 As dyy 18 -0.701696 5 As dxx + 23 -0.256826 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.071725D-01 Symmetry=ag + MO Center= -2.9D-09, -2.8D-09, 2.6D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642010 5 As s 5 0.512500 5 As s + 3 -0.438132 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.439225D-02 Symmetry=b1u + MO Center= 2.3D-18, 2.2D-18, -2.7D-09, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.638283 5 As pz 17 -0.500806 5 As pz + 11 -0.273196 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.437451D-02 Symmetry=b3u + MO Center= 2.9D-09, 1.9D-18, -2.4D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.638337 5 As px 15 -0.500753 5 As px + 9 -0.273211 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.435678D-02 Symmetry=b2u + MO Center= 1.9D-18, 2.9D-09, -2.3D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.638390 5 As py 16 -0.500701 5 As py + 10 -0.273226 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.963792D-01 Symmetry=ag + MO Center= -6.1D-24, -3.2D-24, 5.3D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.195978 5 As s 4 -1.721323 5 As s + 24 -0.634233 5 As dxx 27 -0.634264 5 As dyy + 29 -0.634202 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.968068D-01 Symmetry=b1u + MO Center= -5.0D-20, -4.9D-20, 1.2D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.243133 5 As pz 17 1.219651 5 As pz + 11 -0.357647 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.968378D-01 Symmetry=b3u + MO Center= -7.3D-11, -2.3D-20, 3.0D-20, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243106 5 As px 15 1.219672 5 As px + 9 -0.357635 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.968687D-01 Symmetry=b2u + MO Center= -2.4D-20, -7.5D-11, 3.0D-20, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.243078 5 As py 16 1.219694 5 As py + 10 -0.357623 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.716615D-01 Symmetry=ag + MO Center= -2.1D-25, -1.4D-26, -1.9D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986537 5 As dzz 24 -0.722159 5 As dxx + 27 -0.264299 5 As dyy 23 -0.235684 5 As dzz + 18 0.172539 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.716631D-01 Symmetry=b2g + MO Center= -1.8D-34, 2.1D-35, -6.5D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768967 5 As dxz 20 -0.422622 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.716716D-01 Symmetry=b3g + MO Center= 1.6D-35, -3.6D-34, 2.8D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768967 5 As dyz 22 -0.422621 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.716801D-01 Symmetry=b1g + MO Center= -1.0D-33, -7.3D-34, 1.0D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768967 5 As dxy 19 -0.422621 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.716816D-01 Symmetry=ag + MO Center= -2.1D-25, 2.9D-26, -1.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986489 5 As dyy 24 -0.722197 5 As dxx + 29 -0.264372 5 As dzz 21 -0.235689 5 As dyy + 18 0.172530 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.317290D+00 Symmetry=ag + MO Center= -3.3D-26, 1.5D-26, -1.8D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.350197 5 As s 24 -1.807088 5 As dxx + 27 -1.807095 5 As dyy 29 -1.807081 5 As dzz + 4 0.812714 5 As s 3 -0.597839 5 As s + 2 0.183442 5 As s 18 -0.152767 5 As dxx + 21 -0.152765 5 As dyy 23 -0.152769 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.989 0.989 0.989 1.000 0.989 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.989 0.989 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.783776 -10.662846 -3.120930 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.783538 -10.662645 -3.120892 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.784013 -10.663047 -3.120967 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26213683 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.507 -0.014 13.409 + 2 2 15 17 b3g -0.507 -0.014 13.410 + 3 2 15 18 b2g -0.507 -0.014 13.410 + 4 1 18 19 b2g -0.290 0.235 14.275 + 5 1 17 19 b3g -0.290 0.235 14.275 + 6 1 16 19 b1g -0.290 0.235 14.275 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.5 + 2 12 0 0.27E-01 0.36E-01 3.5 + 3 18 0 0.35E-02 0.13E-02 3.6 + 4 24 3 0.38E-03 0.44E-05 3.6 + 5 27 6 0.17E-04 0.18E-07 2.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.660685426194 a.u. + = 3.7510 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.302794998 a.u. 8.2395 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.60852 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07475 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06215 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18666 + Occ. 16 alpha b1u --- Virt. 27 alpha ag -0.05002 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16737 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16737 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94492 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.09095 + ---------------------------------------------------------------------------- + Root 2 b3g 0.302808888 a.u. 8.2399 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.60853 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07476 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06214 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16737 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13667 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13665 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16738 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94491 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.09095 + ---------------------------------------------------------------------------- + Root 3 b2g 0.302822776 a.u. 8.2402 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.60855 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07476 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06214 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16737 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16738 + Occ. 18 alpha b2u --- Virt. 23 alpha ag 0.05003 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18670 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94491 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.09094 + ---------------------------------------------------------------------------- + Root 4 b2g 0.370219252 a.u. 10.0742 eV + = 3.7592 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.85991 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18250 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99663 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.05122 + ---------------------------------------------------------------------------- + Root 5 b3g 0.370231623 a.u. 10.0745 eV + = 3.7592 + ---------------------------------------------------------------------------- + Transition Moments X 0.86003 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18256 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99664 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.05116 + ---------------------------------------------------------------------------- + Root 6 b1g 0.370243996 a.u. 10.0749 eV + = 3.7592 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.86015 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18262 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99664 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.05110 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.660685426194 + Excitation energy = 0.302794997658 + Excited state energy = -2233.357890428535 + + + Task times cpu: 19.9s wall: 19.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 129.9 + Time prior to 1st pass: 129.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799336 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2231.5093218677 -2.23D+03 1.09D-02 8.91D-02 130.3 + 3.53D-03 7.49D-02 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2231.5246191489 -1.53D-02 1.80D-03 9.35D-04 130.7 + 1.39D-03 1.78D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2231.5251257516 -5.07D-04 5.81D-04 3.69D-05 131.2 + 5.92D-04 3.00D-05 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2231.5251731395 -4.74D-05 1.58D-04 2.69D-06 131.6 + 2.54D-04 4.07D-06 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2231.5251777343 -4.59D-06 2.98D-05 6.34D-08 132.0 + 5.97D-05 1.59D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2231.5251779116 -1.77D-07 3.49D-06 1.22D-09 132.4 + 3.85D-06 8.39D-10 + + + Total DFT energy = -2231.525177911561 + One electron energy = -3110.992075814755 + Coulomb energy = 958.486118134434 + Exchange-Corr. energy = -79.019220231240 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000023832 + + Total iterative time = 2.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.900594D+01 Symmetry=b2u + MO Center= 7.8D-31, -6.0D-17, 3.5D-31, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992724 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.487652D+00 Symmetry=ag + MO Center= 9.0D-14, 8.9D-14, 6.4D-14, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.146489 5 As s 2 -0.486910 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.476569D+00 Symmetry=b1u + MO Center= -8.0D-27, -7.6D-27, -6.2D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083616 5 As pz 8 0.433762 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.476568D+00 Symmetry=b3u + MO Center= -7.3D-14, -3.9D-27, -9.4D-27, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083616 5 As px 6 0.433762 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.476568D+00 Symmetry=b2u + MO Center= -4.0D-27, -7.5D-14, -9.3D-27, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083616 5 As py 7 0.433762 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.913043D+00 Symmetry=ag + MO Center= 2.1D-29, 9.2D-30, 7.1D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957127 5 As dzz 18 -0.700659 5 As dxx + 21 -0.256468 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.913043D+00 Symmetry=b2g + MO Center= 3.2D-27, 2.8D-40, -1.1D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716270 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.913042D+00 Symmetry=b3g + MO Center= 3.2D-40, 3.1D-27, -8.7D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716270 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.913041D+00 Symmetry=b1g + MO Center= -5.2D-27, -6.3D-27, 1.5D-41, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716270 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.913041D+00 Symmetry=ag + MO Center= 1.1D-30, -1.8D-29, 4.3D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957123 5 As dyy 18 -0.700670 5 As dxx + 23 -0.256454 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-7.529318D-01 Symmetry=ag + MO Center= -6.3D-10, -5.0D-10, 4.2D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.594740 5 As s 5 0.475750 5 As s + 3 -0.411099 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.457299D-01 Symmetry=b1u + MO Center= 6.1D-20, 6.2D-20, -4.1D-10, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.819793 5 As pz 11 -0.324958 5 As pz + 17 -0.309633 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.457197D-01 Symmetry=b3u + MO Center= 6.3D-10, 7.1D-20, -9.3D-20, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.819828 5 As px 9 -0.324968 5 As px + 15 -0.309593 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.457094D-01 Symmetry=b2u + MO Center= 5.6D-20, 5.0D-10, -7.5D-20, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.819864 5 As py 10 -0.324978 5 As py + 16 -0.309553 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.777530D-01 Symmetry=ag + MO Center= -3.6D-09, -3.1D-09, 2.5D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.179030 5 As s 4 -1.736564 5 As s + 24 -0.629178 5 As dxx 27 -0.629223 5 As dyy + 29 -0.629133 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.783231D-01 Symmetry=b1u + MO Center= 3.4D-21, 3.3D-21, -2.5D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.281593 5 As pz 14 1.131692 5 As pz + 11 -0.312147 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.783561D-01 Symmetry=b3u + MO Center= 3.6D-09, 2.5D-21, -2.9D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.281603 5 As px 12 1.131666 5 As px + 9 -0.312137 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.783891D-01 Symmetry=b2u + MO Center= 2.2D-21, 3.1D-09, -2.5D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.281613 5 As py 13 1.131641 5 As py + 10 -0.312127 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.025801D-01 Symmetry=ag + MO Center= -1.7D-26, 1.7D-26, 4.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986326 5 As dzz 24 -0.722008 5 As dxx + 27 -0.264228 5 As dyy 23 -0.241300 5 As dzz + 18 0.176652 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.025815D-01 Symmetry=b2g + MO Center= 8.3D-36, 1.3D-39, 1.5D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768587 5 As dxz 20 -0.432693 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.025889D-01 Symmetry=b3g + MO Center= 1.3D-39, 8.5D-36, 3.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768587 5 As dyz 22 -0.432693 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.025963D-01 Symmetry=b1g + MO Center= 1.1D-35, -1.5D-35, -1.2D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768587 5 As dxy 19 -0.432692 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.025976D-01 Symmetry=ag + MO Center= 1.5D-26, 6.2D-26, 1.1D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986277 5 As dyy 24 -0.722037 5 As dxx + 29 -0.264329 5 As dzz 21 -0.241306 5 As dyy + 18 0.176640 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.343654D+00 Symmetry=ag + MO Center= 2.8D-24, 3.3D-24, 1.8D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.372164 5 As s 24 -1.809761 5 As dxx + 27 -1.809766 5 As dyy 29 -1.809756 5 As dzz + 4 0.829463 5 As s 3 -0.601743 5 As s + 2 0.187587 5 As s 18 -0.156949 5 As dxx + 21 -0.156948 5 As dyy 23 -0.156951 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.899905D+01 Symmetry=b2u + MO Center= -2.2D-26, 2.5D-14, -2.0D-26, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992706 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.476666D+00 Symmetry=ag + MO Center= -7.3D-30, -6.9D-30, -7.2D-30, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.146056 5 As s 2 -0.487177 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.461590D+00 Symmetry=b1u + MO Center= -8.6D-25, -8.3D-25, 6.3D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083972 5 As pz 8 0.433912 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.461589D+00 Symmetry=b3u + MO Center= 6.3D-14, -8.7D-25, -8.6D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083972 5 As px 6 0.433912 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.461588D+00 Symmetry=b2u + MO Center= -8.7D-25, 6.3D-14, -8.4D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083972 5 As py 7 0.433912 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.899663D+00 Symmetry=ag + MO Center= -2.4D-30, 1.4D-29, -1.4D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959574 5 As dzz 18 -0.702446 5 As dxx + 21 -0.257127 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.899663D+00 Symmetry=b2g + MO Center= -1.1D-24, 1.7D-37, -1.1D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720655 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.899662D+00 Symmetry=b3g + MO Center= 1.6D-37, -1.0D-24, -1.0D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720655 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.899661D+00 Symmetry=b1g + MO Center= -1.1D-24, -1.1D-24, 1.7D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720655 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.899661D+00 Symmetry=ag + MO Center= 5.9D-29, -7.8D-29, 1.0D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959568 5 As dyy 18 -0.702463 5 As dxx + 23 -0.257105 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.545181D-01 Symmetry=ag + MO Center= -2.6D-10, -2.5D-10, 1.9D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.622714 5 As s 5 0.510329 5 As s + 3 -0.432396 5 As s + + Vector 16 Occ=0.000000D+00 E= 2.751983D-02 Symmetry=b1u + MO Center= 1.3D-20, 1.6D-20, -2.0D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.582977 5 As pz 14 0.551845 5 As pz + 11 -0.247892 5 As pz + + Vector 17 Occ=0.000000D+00 E= 2.753947D-02 Symmetry=b3u + MO Center= 2.6D-10, 1.0D-20, -1.7D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.582924 5 As px 12 0.551903 5 As px + 9 -0.247908 5 As px + + Vector 18 Occ=0.000000D+00 E= 2.755911D-02 Symmetry=b2u + MO Center= 1.0D-20, 2.5D-10, -1.9D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.582871 5 As py 13 0.551960 5 As py + 10 -0.247925 5 As py + + Vector 19 Occ=0.000000D+00 E= 3.308550D-01 Symmetry=ag + MO Center= -1.4D-08, -1.4D-08, 9.9D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.249064 5 As s 4 -1.711770 5 As s + 24 -0.664977 5 As dxx 27 -0.665004 5 As dyy + 29 -0.664949 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.439126D-01 Symmetry=b1u + MO Center= -3.3D-19, -2.5D-19, -9.8D-09, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.283842 5 As pz 17 1.182578 5 As pz + 11 -0.375248 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.439416D-01 Symmetry=b3u + MO Center= 1.4D-08, -4.7D-19, 4.6D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.283818 5 As px 15 1.182604 5 As px + 9 -0.375236 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.439706D-01 Symmetry=b2u + MO Center= -4.6D-19, 1.4D-08, 3.5D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.283793 5 As py 16 1.182630 5 As py + 10 -0.375225 5 As py + + Vector 23 Occ=0.000000D+00 E= 6.316821D-01 Symmetry=ag + MO Center= 1.2D-25, 3.9D-26, 1.9D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986674 5 As dzz 24 -0.722262 5 As dxx + 27 -0.264339 5 As dyy 23 -0.231385 5 As dzz + 18 0.169391 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.316836D-01 Symmetry=b2g + MO Center= -1.2D-34, 2.5D-36, -2.8D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769217 5 As dxz 20 -0.414914 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.316918D-01 Symmetry=b3g + MO Center= 2.1D-36, 1.8D-34, -1.4D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769217 5 As dyz 22 -0.414913 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.317001D-01 Symmetry=b1g + MO Center= 1.9D-33, 1.1D-33, 2.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769217 5 As dxy 19 -0.414913 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.317016D-01 Symmetry=ag + MO Center= 1.2D-25, -3.2D-25, 3.2D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986631 5 As dyy 24 -0.722297 5 As dxx + 29 -0.264406 5 As dzz 21 -0.231390 5 As dyy + 18 0.169384 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.397427D+00 Symmetry=ag + MO Center= 2.9D-23, 2.9D-23, -1.4D-23, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.301858 5 As s 24 -1.798235 5 As dxx + 27 -1.798242 5 As dyy 29 -1.798229 5 As dzz + 4 0.852045 5 As s 3 -0.586317 5 As s + 2 0.187840 5 As s 18 -0.158829 5 As dxx + 21 -0.158827 5 As dyy 23 -0.158830 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.976 0.976 0.976 1.000 0.976 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.976 0.976 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.757704 -10.622105 -3.135598 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.757475 -10.621914 -3.135561 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.757932 -10.622296 -3.135636 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26213683 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.555 0.028 15.838 + 2 2 15 17 b3g -0.555 0.028 15.839 + 3 2 15 18 b2g -0.555 0.028 15.839 + 4 1 18 19 b2g -0.346 0.278 16.965 + 5 1 17 19 b3g -0.346 0.278 16.966 + 6 1 16 19 b1g -0.346 0.278 16.966 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.5 + 2 12 0 0.33E-01 0.36E-01 1.8 + 3 18 0 0.64E-02 0.17E-02 1.8 + 4 24 0 0.85E-03 0.11E-04 1.8 + 5 30 6 0.45E-04 0.82E-07 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2231.525177911561 a.u. + = 3.7510 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.297391320 a.u. 8.0924 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.65245 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08440 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.05569 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17524 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15712 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15713 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94392 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.15016 + ---------------------------------------------------------------------------- + Root 2 b3g 0.297405478 a.u. 8.0928 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.65246 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08440 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05569 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15712 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12830 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12828 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15713 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94392 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.15015 + ---------------------------------------------------------------------------- + Root 3 b2g 0.297419635 a.u. 8.0932 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.65246 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08441 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05568 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15712 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15713 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.17526 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.94392 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.15015 + ---------------------------------------------------------------------------- + Root 4 b2g 0.383455494 a.u. 10.4344 eV + = 3.7631 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.86349 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19061 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05724 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99578 + ---------------------------------------------------------------------------- + Root 5 b3g 0.383467542 a.u. 10.4347 eV + = 3.7631 + ---------------------------------------------------------------------------- + Transition Moments X 0.86360 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19066 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05725 + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99578 + ---------------------------------------------------------------------------- + Root 6 b1g 0.383479591 a.u. 10.4350 eV + = 3.7631 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.86371 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19072 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05726 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99578 + + Target root = 1 + Target symmetry = none + Ground state energy = -2231.525177911561 + Excitation energy = 0.297391320060 + Excited state energy = -2231.227786591501 + + + Task times cpu: 11.8s wall: 11.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 142.1 + Time prior to 1st pass: 142.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.0400690713 -2.23D+03 1.75D-02 1.01D-01 143.1 + 7.74D-03 8.93D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2234.0570279147 -1.70D-02 7.12D-03 2.92D-03 144.0 + 3.82D-03 1.15D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2234.0589299287 -1.90D-03 2.09D-03 9.90D-04 144.9 + 1.02D-03 5.96D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2234.0594772170 -5.47D-04 9.07D-05 3.08D-06 145.8 + 5.15D-05 3.39D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2234.0594783894 -1.17D-06 7.69D-07 1.48D-10 146.7 + 7.93D-06 1.98D-09 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2234.0594783903 -8.84D-10 3.81D-07 8.46D-12 147.6 + 1.29D-07 1.16D-12 + + + Total DFT energy = -2234.059478390275 + One electron energy = -3110.598484587939 + Coulomb energy = 958.063893453211 + Exchange-Corr. energy = -81.524887255547 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024187 + + Total iterative time = 5.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.769554D+01 Symmetry=b2u + MO Center= 3.7D-23, -6.1D-12, 3.4D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993102 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.756121D+00 Symmetry=ag + MO Center= 2.2D-12, 1.9D-12, -7.9D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.125002 5 As s 2 -0.488608 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.866237D+00 Symmetry=b1u + MO Center= -4.4D-23, -4.4D-23, 1.2D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083135 5 As pz 8 0.432714 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.866236D+00 Symmetry=b3u + MO Center= -1.7D-12, -3.2D-23, -3.2D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083135 5 As px 6 0.432714 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.866235D+00 Symmetry=b2u + MO Center= -3.4D-23, -1.4D-12, -3.4D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083135 5 As py 7 0.432714 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.526649D+00 Symmetry=ag + MO Center= -1.2D-28, -6.8D-29, 4.5D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955841 5 As dzz 18 -0.699720 5 As dxx + 21 -0.256120 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.526649D+00 Symmetry=b2g + MO Center= -4.6D-23, 7.2D-35, -5.0D-23, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713965 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.526648D+00 Symmetry=b3g + MO Center= 7.2D-35, -4.6D-23, -5.0D-23, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713965 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.526647D+00 Symmetry=b1g + MO Center= -5.3D-23, -5.3D-23, 5.5D-35, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713965 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.526647D+00 Symmetry=ag + MO Center= 2.1D-28, -6.5D-29, 9.4D-29, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955839 5 As dyy 18 -0.699726 5 As dxx + 23 -0.256113 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.206965D-01 Symmetry=ag + MO Center= -3.9D-28, -4.2D-28, 1.1D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641710 5 As s 5 0.443692 5 As s + 3 -0.418146 5 As s + + Vector 16 Occ=1.000000D+00 E=-1.975682D-01 Symmetry=b1u + MO Center= -5.4D-23, -5.3D-23, 2.4D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.809620 5 As pz 11 -0.322920 5 As pz + 17 -0.321102 5 As pz + + Vector 17 Occ=1.000000D+00 E=-1.975554D-01 Symmetry=b3u + MO Center= -5.4D-13, -7.2D-23, -2.1D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.809660 5 As px 9 -0.322931 5 As px + 15 -0.321058 5 As px + + Vector 18 Occ=1.000000D+00 E=-1.975426D-01 Symmetry=b2u + MO Center= -7.2D-23, -5.4D-13, -2.1D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.809699 5 As py 10 -0.322942 5 As py + 16 -0.321014 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.618763D-01 Symmetry=ag + MO Center= 6.2D-10, 4.6D-10, -7.5D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.078041 5 As s 4 -1.752130 5 As s + 24 -0.569201 5 As dxx 27 -0.569254 5 As dyy + 29 -0.569149 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.730288D-01 Symmetry=b1u + MO Center= -8.9D-22, -9.0D-22, 7.5D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.278769 5 As pz 14 1.138991 5 As pz + 11 -0.315963 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.730646D-01 Symmetry=b3u + MO Center= -6.2D-10, -8.1D-22, 7.5D-22, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.278780 5 As px 12 1.138963 5 As px + 9 -0.315952 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.731005D-01 Symmetry=b2u + MO Center= -6.0D-22, -4.6D-10, 5.7D-22, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.278791 5 As py 13 1.138935 5 As py + 10 -0.315941 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.518024D-01 Symmetry=ag + MO Center= 8.9D-28, 1.7D-28, -4.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986107 5 As dzz 24 -0.721846 5 As dxx + 27 -0.264165 5 As dyy 23 -0.246343 5 As dzz + 18 0.180345 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.518038D-01 Symmetry=b2g + MO Center= 1.4D-36, 7.5D-40, -4.2D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768193 5 As dxz 20 -0.441737 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.518113D-01 Symmetry=b3g + MO Center= 6.0D-39, 1.3D-36, -5.0D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768193 5 As dyz 22 -0.441737 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.518188D-01 Symmetry=b1g + MO Center= -1.3D-36, 1.8D-36, -5.8D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768193 5 As dxy 19 -0.441736 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.518202D-01 Symmetry=ag + MO Center= -1.8D-27, -7.2D-28, -1.1D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986056 5 As dyy 24 -0.721877 5 As dxx + 29 -0.264275 5 As dzz 21 -0.246350 5 As dyy + 18 0.180332 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.134170D+00 Symmetry=ag + MO Center= 5.5D-25, -3.9D-26, 1.7D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.461750 5 As s 24 -1.824941 5 As dxx + 27 -1.824946 5 As dyy 29 -1.824936 5 As dzz + 4 0.757606 5 As s 3 -0.626526 5 As s + 2 0.180141 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.769157D+01 Symmetry=b2u + MO Center= 3.7D-23, -5.7D-12, 3.5D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993104 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.750390D+00 Symmetry=ag + MO Center= 2.1D-10, 1.9D-10, -7.0D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.125164 5 As s 2 -0.488856 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.859473D+00 Symmetry=b1u + MO Center= 7.6D-21, 7.5D-21, 5.9D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083889 5 As pz 8 0.432951 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.859472D+00 Symmetry=b3u + MO Center= -1.9D-10, 1.2D-21, -2.5D-20, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083889 5 As px 6 0.432951 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.859471D+00 Symmetry=b2u + MO Center= 1.0D-21, -1.7D-10, -2.2D-20, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083889 5 As py 7 0.432951 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.514946D+00 Symmetry=ag + MO Center= -1.2D-24, -4.6D-25, -1.4D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957870 5 As dzz 18 -0.701201 5 As dxx + 21 -0.256668 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.514946D+00 Symmetry=b2g + MO Center= 1.1D-20, 3.6D-31, -1.4D-20, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717601 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.514945D+00 Symmetry=b3g + MO Center= 3.4D-31, 1.1D-20, -1.3D-20, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717601 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.514944D+00 Symmetry=b1g + MO Center= -1.9D-21, -1.9D-21, -4.1D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717601 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.514944D+00 Symmetry=ag + MO Center= -6.9D-26, 1.0D-25, 1.9D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957865 5 As dyy 18 -0.701214 5 As dxx + 23 -0.256651 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.133078D-01 Symmetry=ag + MO Center= -2.2D-26, -2.4D-26, 1.8D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666176 5 As s 5 0.484538 5 As s + 3 -0.441240 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.283348D-02 Symmetry=b1u + MO Center= 1.1D-18, 1.1D-18, 4.4D-11, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.796748 5 As pz 17 -0.335478 5 As pz + 11 -0.317836 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.281867D-02 Symmetry=b3u + MO Center= -4.5D-11, 8.7D-19, -1.1D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.796785 5 As px 15 -0.335437 5 As px + 9 -0.317846 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.280385D-02 Symmetry=b2u + MO Center= 8.7D-19, -4.5D-11, -1.1D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.796822 5 As py 16 -0.335397 5 As py + 10 -0.317856 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.551335D-01 Symmetry=ag + MO Center= 8.8D-25, 6.8D-25, -1.2D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.087183 5 As s 4 -1.741465 5 As s + 24 -0.572709 5 As dxx 27 -0.572752 5 As dyy + 29 -0.572666 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.667189D-01 Symmetry=b1u + MO Center= 6.0D-20, 6.0D-20, -3.4D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.275072 5 As pz 14 1.148032 5 As pz + 11 -0.318522 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.667531D-01 Symmetry=b3u + MO Center= 2.6D-11, 3.8D-20, -4.6D-20, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.275083 5 As px 12 1.148006 5 As px + 9 -0.318512 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.667873D-01 Symmetry=b2u + MO Center= 3.8D-20, 2.6D-11, -4.6D-20, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.275094 5 As py 13 1.147981 5 As py + 10 -0.318502 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.767860D-01 Symmetry=ag + MO Center= 2.0D-27, 7.5D-27, 3.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986445 5 As dzz 24 -0.722086 5 As dxx + 27 -0.264264 5 As dyy 23 -0.238337 5 As dzz + 18 0.174482 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.767877D-01 Symmetry=b2g + MO Center= 3.6D-34, -8.2D-36, -1.7D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768795 5 As dxz 20 -0.427380 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.767969D-01 Symmetry=b3g + MO Center= -8.2D-36, 8.3D-34, -1.9D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768795 5 As dyz 22 -0.427379 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.768061D-01 Symmetry=b1g + MO Center= 4.6D-34, 3.6D-34, 8.2D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768795 5 As dxy 19 -0.427379 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.768077D-01 Symmetry=ag + MO Center= -8.4D-26, 7.1D-26, 1.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986389 5 As dyy 24 -0.722129 5 As dxx + 29 -0.264355 5 As dzz 21 -0.238343 5 As dyy + 18 0.174472 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.220630D+00 Symmetry=ag + MO Center= -2.4D-25, -2.4D-25, 2.4D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.448761 5 As s 24 -1.823393 5 As dxx + 27 -1.823401 5 As dyy 29 -1.823385 5 As dzz + 4 0.743615 5 As s 3 -0.623402 5 As s + 2 0.176528 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.785614 -10.691624 -3.093989 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.785360 -10.691410 -3.093951 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.785867 -10.691839 -3.094028 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.413 -0.083 8.993 + 2 2 15 17 b3g -0.413 -0.083 8.993 + 3 2 15 18 b2g -0.413 -0.083 8.993 + 4 1 18 19 b2g -0.198 0.162 9.780 + 5 1 17 19 b3g -0.198 0.162 9.781 + 6 1 16 19 b1g -0.198 0.162 9.781 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.8 + 2 12 0 0.80E-02 0.39E-01 2.6 + 3 18 3 0.21E-03 0.44E-04 2.6 + 4 21 6 0.15E-04 0.97E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2234.059478390275 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.309505454 a.u. 8.4221 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.00001 Z -0.57813 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06897 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06578 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18502 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16590 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16590 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95033 + ---------------------------------------------------------------------------- + Root 2 b3g 0.309519211 a.u. 8.4224 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X -0.57816 Y -0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06898 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06577 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16590 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13547 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13545 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16591 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95033 + ---------------------------------------------------------------------------- + Root 3 b2g 0.309532965 a.u. 8.4228 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y 0.57819 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06899 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06576 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16590 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16590 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18506 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95032 + ---------------------------------------------------------------------------- + Root 4 b2g 0.355883862 a.u. 9.6841 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.90381 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19381 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99877 + ---------------------------------------------------------------------------- + Root 5 b3g 0.355896872 a.u. 9.6845 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.90393 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19387 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99877 + ---------------------------------------------------------------------------- + Root 6 b1g 0.355909884 a.u. 9.6848 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z -0.90406 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19393 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99877 + + Target root = 1 + Target symmetry = none + Ground state energy = -2234.059478390275 + Excitation energy = 0.309505454456 + Excited state energy = -2233.749972935818 + + + Task times cpu: 15.2s wall: 15.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 157.3 + Time prior to 1st pass: 157.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.4527032943 -2.23D+03 1.67D-02 9.36D-02 158.2 + 7.49D-03 8.34D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.4681714420 -1.55D-02 7.34D-03 2.80D-03 159.1 + 4.40D-03 1.32D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.4699293859 -1.76D-03 2.40D-03 1.12D-03 160.0 + 1.29D-03 6.19D-04 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.4706223669 -6.93D-04 9.75D-05 5.44D-06 161.0 + 7.71D-05 5.89D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.4706240591 -1.69D-06 2.86D-06 1.45D-09 161.9 + 4.65D-06 1.04D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2233.4706240604 -1.34D-09 8.47D-08 8.19D-13 162.8 + 4.30D-08 2.67D-13 + + + Total DFT energy = -2233.470624060418 + One electron energy = -3110.233227956831 + Coulomb energy = 957.683605516420 + Exchange-Corr. energy = -80.921001620007 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000025066 + + Total iterative time = 5.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.765530D+01 Symmetry=b2u + MO Center= 4.6D-29, -3.3D-16, -1.9D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993048 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.757516D+00 Symmetry=ag + MO Center= -9.5D-31, -9.2D-31, -4.0D-31, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128767 5 As s 2 -0.488213 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.863040D+00 Symmetry=b1u + MO Center= -1.7D-28, -1.7D-28, -1.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083086 5 As pz 8 0.432813 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.863039D+00 Symmetry=b3u + MO Center= -1.4D-16, -6.3D-29, -2.4D-28, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083086 5 As px 6 0.432813 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.863038D+00 Symmetry=b2u + MO Center= -6.1D-29, -1.4D-16, -2.3D-28, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083086 5 As py 7 0.432813 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.520587D+00 Symmetry=ag + MO Center= 9.2D-31, 3.2D-31, 6.5D-31, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955702 5 As dzz 18 -0.699618 5 As dxx + 21 -0.256084 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.520587D+00 Symmetry=b2g + MO Center= 4.7D-28, -2.0D-43, -7.9D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713716 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.520586D+00 Symmetry=b3g + MO Center= -2.1D-43, 4.7D-28, -7.9D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713716 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.520585D+00 Symmetry=b1g + MO Center= -3.8D-28, -3.8D-28, 7.3D-45, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713716 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.520585D+00 Symmetry=ag + MO Center= -6.5D-31, 9.0D-31, 1.4D-31, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955699 5 As dyy 18 -0.699625 5 As dxx + 23 -0.256074 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.192876D-01 Symmetry=ag + MO Center= 1.3D-29, 1.3D-29, -1.1D-29, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643081 5 As s 5 0.441398 5 As s + 3 -0.417341 5 As s + + Vector 16 Occ=1.000000D+00 E=-1.963569D-01 Symmetry=b1u + MO Center= 4.5D-26, 4.5D-26, -3.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.801725 5 As pz 17 -0.329937 5 As pz + 11 -0.320811 5 As pz + + Vector 17 Occ=1.000000D+00 E=-1.963441D-01 Symmetry=b3u + MO Center= 3.7D-16, 3.9D-26, -5.2D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.801764 5 As px 15 -0.329893 5 As px + 9 -0.320822 5 As px + + Vector 18 Occ=1.000000D+00 E=-1.963312D-01 Symmetry=b2u + MO Center= 3.9D-26, 3.7D-16, -5.2D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.801804 5 As py 16 -0.329849 5 As py + 10 -0.320833 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.617808D-01 Symmetry=ag + MO Center= -7.0D-30, -3.4D-30, 7.0D-30, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.095204 5 As s 4 -1.746957 5 As s + 24 -0.578256 5 As dxx 27 -0.578307 5 As dyy + 29 -0.578204 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.643471D-01 Symmetry=b1u + MO Center= 3.5D-27, 3.4D-27, 2.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.276518 5 As pz 14 1.144562 5 As pz + 11 -0.318263 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.643814D-01 Symmetry=b3u + MO Center= -1.9D-16, 1.8D-27, -2.3D-27, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.276530 5 As px 12 1.144535 5 As px + 9 -0.318252 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.644158D-01 Symmetry=b2u + MO Center= 1.8D-27, -1.8D-16, -2.3D-27, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.276541 5 As py 13 1.144507 5 As py + 10 -0.318241 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.539953D-01 Symmetry=ag + MO Center= 4.4D-33, -2.4D-31, -5.6D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986083 5 As dzz 24 -0.721827 5 As dxx + 27 -0.264159 5 As dyy 23 -0.246881 5 As dzz + 18 0.180739 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.539967D-01 Symmetry=b2g + MO Center= 3.9D-41, 3.3D-42, -1.7D-41, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768148 5 As dxz 20 -0.442702 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.540043D-01 Symmetry=b3g + MO Center= -1.2D-44, 4.5D-41, -5.1D-42, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768148 5 As dyz 22 -0.442702 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.540120D-01 Symmetry=b1g + MO Center= -5.8D-42, 2.2D-41, -3.4D-42, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768148 5 As dxy 19 -0.442701 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.540133D-01 Symmetry=ag + MO Center= -3.7D-32, -1.7D-32, -2.9D-32, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986030 5 As dyy 24 -0.721860 5 As dxx + 29 -0.264267 5 As dzz 21 -0.246888 5 As dyy + 18 0.180726 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.133584D+00 Symmetry=ag + MO Center= 2.5D-25, 2.3D-26, 3.3D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.447282 5 As s 24 -1.822243 5 As dxx + 27 -1.822249 5 As dyy 29 -1.822237 5 As dzz + 4 0.765864 5 As s 3 -0.625870 5 As s + 2 0.180722 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.765149D+01 Symmetry=b2u + MO Center= 1.4D-24, -2.1D-13, 1.3D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993050 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.751612D+00 Symmetry=ag + MO Center= 6.3D-13, 6.2D-13, 4.7D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128810 5 As s 2 -0.488444 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.856162D+00 Symmetry=b1u + MO Center= -5.2D-23, -5.2D-23, 2.3D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083796 5 As pz 8 0.433035 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.856161D+00 Symmetry=b3u + MO Center= -3.8D-14, -5.2D-23, -5.2D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083796 5 As px 6 0.433035 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.856160D+00 Symmetry=b2u + MO Center= -5.3D-23, -3.2D-14, -5.2D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083796 5 As py 7 0.433035 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.509156D+00 Symmetry=ag + MO Center= 3.3D-28, 1.6D-28, -4.9D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957671 5 As dzz 18 -0.701056 5 As dxx + 21 -0.256615 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.509156D+00 Symmetry=b2g + MO Center= -6.1D-23, 9.4D-35, -6.2D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717245 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.509155D+00 Symmetry=b3g + MO Center= 9.4D-35, -6.2D-23, -6.2D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717245 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.509153D+00 Symmetry=b1g + MO Center= -6.2D-23, -6.2D-23, 8.8D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717246 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.509153D+00 Symmetry=ag + MO Center= -1.7D-28, 3.2D-28, -7.1D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957667 5 As dyy 18 -0.701069 5 As dxx + 23 -0.256598 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.163007D-01 Symmetry=ag + MO Center= -8.1D-11, -8.1D-11, 7.9D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646463 5 As s 5 0.526444 5 As s + 3 -0.444403 5 As s + + Vector 16 Occ=0.000000D+00 E=-9.349596D-02 Symmetry=b1u + MO Center= 1.1D-21, 1.1D-21, -8.2D-11, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.732821 5 As pz 17 -0.404655 5 As pz + 11 -0.300123 5 As pz + + Vector 17 Occ=0.000000D+00 E=-9.348042D-02 Symmetry=b3u + MO Center= 8.3D-11, 8.6D-22, -1.4D-21, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.732867 5 As px 15 -0.404607 5 As px + 9 -0.300135 5 As px + + Vector 18 Occ=0.000000D+00 E=-9.346489D-02 Symmetry=b2u + MO Center= 8.6D-22, 8.2D-11, -1.4D-21, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.732913 5 As py 16 -0.404559 5 As py + 10 -0.300148 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.253607D-01 Symmetry=ag + MO Center= 4.6D-26, 1.0D-25, -3.0D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.127196 5 As s 4 -1.737890 5 As s + 24 -0.597019 5 As dxx 27 -0.597055 5 As dyy + 29 -0.596983 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.254273D-01 Symmetry=b1u + MO Center= 1.7D-23, 1.7D-23, 1.9D-12, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.254834 5 As pz 14 1.189856 5 As pz + 11 -0.335559 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.254604D-01 Symmetry=b3u + MO Center= -1.9D-12, 1.2D-23, -8.1D-24, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.254850 5 As px 12 1.189828 5 As px + 9 -0.335547 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.254935D-01 Symmetry=b2u + MO Center= 1.2D-23, -1.9D-12, -8.1D-24, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.254865 5 As py 13 1.189800 5 As py + 10 -0.335535 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.723624D-01 Symmetry=ag + MO Center= 1.2D-26, 4.2D-27, 8.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986412 5 As dzz 24 -0.722065 5 As dxx + 27 -0.264263 5 As dyy 23 -0.239133 5 As dzz + 18 0.175064 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.723639D-01 Symmetry=b2g + MO Center= 1.2D-38, -1.2D-38, -2.7D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768741 5 As dxz 20 -0.428807 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.723725D-01 Symmetry=b3g + MO Center= -8.8D-39, 1.9D-37, 3.7D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768741 5 As dyz 22 -0.428806 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.723811D-01 Symmetry=b1g + MO Center= -9.3D-38, 4.6D-37, 1.6D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768741 5 As dxy 19 -0.428805 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.723827D-01 Symmetry=ag + MO Center= -4.5D-27, 1.4D-26, 2.5D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986362 5 As dyy 24 -0.722106 5 As dxx + 29 -0.264340 5 As dzz 21 -0.239138 5 As dyy + 18 0.175055 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.210103D+00 Symmetry=ag + MO Center= 5.4D-26, -7.1D-27, 2.1D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.408080 5 As s 24 -1.816518 5 As dxx + 27 -1.816525 5 As dyy 29 -1.816510 5 As dzz + 4 0.767571 5 As s 3 -0.615973 5 As s + 2 0.178623 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.906074 -10.782986 -3.123088 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.905819 -10.782769 -3.123051 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.906329 -10.783203 -3.123126 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.416 -0.093 8.784 + 2 2 15 17 b3g -0.416 -0.093 8.784 + 3 2 15 18 b2g -0.416 -0.093 8.785 + 4 1 18 19 b2g -0.196 0.162 9.745 + 5 1 17 19 b3g -0.196 0.162 9.745 + 6 1 16 19 b1g -0.196 0.162 9.745 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 1.8 + 2 12 0 0.88E-02 0.37E-01 2.6 + 3 18 3 0.15E-03 0.45E-04 2.6 + 4 21 6 0.90E-05 0.50E-08 1.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.470624060418 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.316730609 a.u. 8.6187 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.56214 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.06672 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06641 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18541 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16625 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16625 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95034 + ---------------------------------------------------------------------------- + Root 2 b3g 0.316745443 a.u. 8.6191 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.56217 Y 0.00001 Z 0.00002 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.06673 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06640 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16624 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13575 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13573 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16626 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95034 + ---------------------------------------------------------------------------- + Root 3 b2g 0.316760276 a.u. 8.6195 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.56219 Z -0.00001 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.06674 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.06639 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16625 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16626 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18545 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95034 + ---------------------------------------------------------------------------- + Root 4 b2g 0.357780606 a.u. 9.7357 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.92920 Z -0.00001 + Transition Moments XX 0.00004 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00004 YZ 0.00000 ZZ 0.00004 + Dipole Oscillator Strength 0.20594 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99876 + ---------------------------------------------------------------------------- + Root 5 b3g 0.357793952 a.u. 9.7361 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.92933 Y 0.00001 Z 0.00002 + Transition Moments XX -0.00004 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00004 YZ 0.00000 ZZ -0.00004 + Dipole Oscillator Strength 0.20601 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99876 + ---------------------------------------------------------------------------- + Root 6 b1g 0.357807300 a.u. 9.7364 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.92945 + Transition Moments XX -0.00005 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00005 YZ 0.00000 ZZ -0.00005 + Dipole Oscillator Strength 0.20607 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99876 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.470624060418 + Excitation energy = 0.316730608970 + Excited state energy = -2233.153893451447 + + + Task times cpu: 15.2s wall: 15.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 172.5 + Time prior to 1st pass: 172.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.6141154540 -2.23D+03 1.66D-02 8.33D-02 173.4 + 7.40D-03 7.31D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.6295314715 -1.54D-02 6.92D-03 2.58D-03 174.3 + 4.46D-03 1.22D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.6311744185 -1.64D-03 2.23D-03 9.94D-04 175.2 + 1.28D-03 5.69D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.6317866523 -6.12D-04 9.20D-05 4.54D-06 176.2 + 7.72D-05 4.79D-06 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.6317880949 -1.44D-06 2.90D-06 1.63D-09 177.1 + 3.99D-06 9.63D-10 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2233.6317880962 -1.32D-09 2.56D-08 5.77D-13 178.0 + 4.03D-08 6.01D-13 + + + Total DFT energy = -2233.631788096193 + One electron energy = -3110.275220554983 + Coulomb energy = 957.728494703545 + Exchange-Corr. energy = -81.085062244755 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024941 + + Total iterative time = 5.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.764911D+01 Symmetry=b2u + MO Center= -3.0D-29, 1.9D-16, 1.4D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993051 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.759064D+00 Symmetry=ag + MO Center= 6.7D-11, 6.7D-11, 3.8D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129392 5 As s 2 -0.488184 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.862096D+00 Symmetry=b1u + MO Center= -5.8D-21, -5.8D-21, -4.7D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083187 5 As pz 8 0.432840 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.862095D+00 Symmetry=b3u + MO Center= -5.0D-11, 1.3D-22, -6.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083187 5 As px 6 0.432840 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.862094D+00 Symmetry=b2u + MO Center= 1.3D-22, -5.0D-11, -6.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083187 5 As py 7 0.432840 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.517859D+00 Symmetry=ag + MO Center= -8.1D-25, -3.0D-25, -9.2D-25, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955720 5 As dzz 18 -0.699632 5 As dxx + 21 -0.256088 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.517859D+00 Symmetry=b2g + MO Center= 1.1D-20, 2.9D-31, -1.3D-20, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713748 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.517858D+00 Symmetry=b3g + MO Center= 2.9D-31, 1.1D-20, -1.3D-20, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713748 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.517857D+00 Symmetry=b1g + MO Center= -1.9D-21, -1.9D-21, -3.0D-33, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713748 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.517857D+00 Symmetry=ag + MO Center= 5.1D-28, -1.3D-27, 1.2D-27, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955718 5 As dyy 18 -0.699638 5 As dxx + 23 -0.256080 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.178087D-01 Symmetry=ag + MO Center= -9.3D-09, -9.2D-09, 9.2D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640183 5 As s 5 0.437402 5 As s + 3 -0.415103 5 As s + + Vector 16 Occ=1.000000D+00 E=-1.955217D-01 Symmetry=b1u + MO Center= 2.2D-17, 2.2D-17, -9.2D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.803311 5 As pz 17 -0.328168 5 As pz + 11 -0.321071 5 As pz + + Vector 17 Occ=1.000000D+00 E=-1.955089D-01 Symmetry=b3u + MO Center= 9.2D-09, 1.8D-17, -2.2D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.803350 5 As px 15 -0.328124 5 As px + 9 -0.321082 5 As px + + Vector 18 Occ=1.000000D+00 E=-1.954960D-01 Symmetry=b2u + MO Center= 1.8D-17, 9.2D-09, -2.2D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.803390 5 As py 16 -0.328079 5 As py + 10 -0.321093 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.654654D-01 Symmetry=ag + MO Center= -6.5D-24, -1.3D-23, 1.0D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.091410 5 As s 4 -1.748771 5 As s + 24 -0.576404 5 As dxx 27 -0.576458 5 As dyy + 29 -0.576351 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.677258D-01 Symmetry=b1u + MO Center= 7.3D-19, 7.3D-19, 6.6D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.276974 5 As pz 14 1.143450 5 As pz + 11 -0.317657 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.677602D-01 Symmetry=b3u + MO Center= -5.8D-12, 4.7D-19, -5.8D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.276986 5 As px 12 1.143423 5 As px + 9 -0.317646 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.677945D-01 Symmetry=b2u + MO Center= 4.7D-19, -5.7D-12, -5.7D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.276997 5 As py 13 1.143395 5 As py + 10 -0.317635 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.532728D-01 Symmetry=ag + MO Center= -5.7D-25, 2.2D-25, -5.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986087 5 As dzz 24 -0.721830 5 As dxx + 27 -0.264158 5 As dyy 23 -0.246811 5 As dzz + 18 0.180688 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.532742D-01 Symmetry=b2g + MO Center= -5.2D-35, -1.5D-37, 4.4D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768154 5 As dxz 20 -0.442576 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.532818D-01 Symmetry=b3g + MO Center= 1.4D-37, -4.5D-33, -4.5D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768154 5 As dyz 22 -0.442576 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.532894D-01 Symmetry=b1g + MO Center= 9.6D-33, -5.7D-35, -1.2D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768154 5 As dxy 19 -0.442575 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.532908D-01 Symmetry=ag + MO Center= 4.7D-25, -1.1D-24, 3.3D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986033 5 As dyy 24 -0.721862 5 As dxx + 29 -0.264270 5 As dzz 21 -0.246818 5 As dyy + 18 0.180674 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.136849D+00 Symmetry=ag + MO Center= 3.8D-24, 4.4D-25, 2.3D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.451049 5 As s 24 -1.822810 5 As dxx + 27 -1.822816 5 As dyy 29 -1.822805 5 As dzz + 4 0.765781 5 As s 3 -0.626121 5 As s + 2 0.180786 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.764531D+01 Symmetry=b2u + MO Center= -4.4D-28, 5.7D-15, -3.8D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993053 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.753717D+00 Symmetry=ag + MO Center= 6.5D-13, 6.5D-13, 5.8D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129172 5 As s 2 -0.488423 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.855808D+00 Symmetry=b1u + MO Center= -6.2D-25, -6.1D-25, -5.9D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083895 5 As pz 8 0.433062 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.855807D+00 Symmetry=b3u + MO Center= -5.2D-13, -1.8D-25, -5.5D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083895 5 As px 6 0.433062 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.855806D+00 Symmetry=b2u + MO Center= -1.7D-25, -5.2D-13, -5.4D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083895 5 As py 7 0.433062 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.506947D+00 Symmetry=ag + MO Center= 8.0D-29, 1.8D-29, -7.8D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957774 5 As dzz 18 -0.701132 5 As dxx + 21 -0.256642 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.506947D+00 Symmetry=b2g + MO Center= 3.6D-25, 1.7D-37, -6.8D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717430 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.506946D+00 Symmetry=b3g + MO Center= 1.6D-37, 3.6D-25, -6.7D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717430 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.506945D+00 Symmetry=b1g + MO Center= -3.2D-25, -3.2D-25, -3.7D-39, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717430 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.506945D+00 Symmetry=ag + MO Center= 4.8D-29, -7.6D-29, 1.8D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957770 5 As dyy 18 -0.701144 5 As dxx + 23 -0.256626 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.103137D-01 Symmetry=ag + MO Center= -1.1D-10, -1.1D-10, 1.1D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643292 5 As s 5 0.534823 5 As s + 3 -0.443970 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.912133D-02 Symmetry=b1u + MO Center= 2.3D-21, 2.3D-21, -1.1D-10, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.718212 5 As pz 17 -0.419975 5 As pz + 11 -0.295823 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.910530D-02 Symmetry=b3u + MO Center= 1.1D-10, 1.9D-21, -2.3D-21, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.718259 5 As px 15 -0.419925 5 As px + 9 -0.295836 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.908927D-02 Symmetry=b2u + MO Center= 1.9D-21, 1.1D-10, -2.3D-21, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.718307 5 As py 16 -0.419876 5 As py + 10 -0.295850 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.234996D-01 Symmetry=b1u + MO Center= 8.7D-24, 8.6D-24, 3.6D-12, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.249790 5 As pz 14 1.198731 5 As pz + 11 -0.339039 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.235324D-01 Symmetry=b3u + MO Center= -3.0D-12, 5.8D-24, -7.2D-24, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.249807 5 As px 12 1.198703 5 As px + 9 -0.339028 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.235652D-01 Symmetry=b2u + MO Center= 5.8D-24, -3.0D-12, -7.2D-24, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.249824 5 As py 13 1.198674 5 As py + 10 -0.339016 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.252864D-01 Symmetry=ag + MO Center= -8.5D-26, 4.6D-26, 1.3D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.143691 5 As s 4 -1.734558 5 As s + 24 -0.606487 5 As dxx 27 -0.606522 5 As dyy + 29 -0.606452 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.782346D-01 Symmetry=ag + MO Center= -7.0D-29, -3.2D-29, 1.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986428 5 As dzz 24 -0.722076 5 As dxx + 27 -0.264268 5 As dyy 23 -0.238720 5 As dzz + 18 0.174761 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.782362D-01 Symmetry=b2g + MO Center= -7.4D-37, -3.2D-38, -3.6D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768769 5 As dxz 20 -0.428066 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.782450D-01 Symmetry=b3g + MO Center= 5.4D-39, -1.9D-37, -1.0D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768769 5 As dyz 22 -0.428065 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.782538D-01 Symmetry=b1g + MO Center= -7.3D-37, -1.8D-37, -4.0D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768769 5 As dxy 19 -0.428064 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.782554D-01 Symmetry=ag + MO Center= 4.7D-27, -1.0D-26, 2.5D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986377 5 As dyy 24 -0.722118 5 As dxx + 29 -0.264344 5 As dzz 21 -0.238725 5 As dyy + 18 0.174753 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.213270D+00 Symmetry=ag + MO Center= -4.1D-26, -3.4D-27, 7.8D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.392270 5 As s 24 -1.813674 5 As dxx + 27 -1.813681 5 As dyy 29 -1.813666 5 As dzz + 4 0.776565 5 As s 3 -0.613761 5 As s + 2 0.179256 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 22 19 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 1.000 0.997 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 25 26 27 28 29 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.894761 -10.767444 -3.127317 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.894506 -10.767227 -3.127279 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.895016 -10.767661 -3.127355 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.410 -0.089 8.740 + 2 2 15 17 b3g -0.410 -0.089 8.741 + 3 2 15 18 b2g -0.410 -0.089 8.741 + 4 1 18 19 b2g -0.195 0.165 9.822 + 5 1 17 19 b3g -0.196 0.165 9.823 + 6 1 16 19 b1g -0.196 0.165 9.823 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.8 + 2 12 0 0.10E-01 0.37E-01 2.6 + 3 18 3 0.15E-03 0.33E-04 2.6 + 4 21 6 0.10E-04 0.50E-08 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.631788096193 a.u. + = 3.7510 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.311121003 a.u. 8.4660 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.57205 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06787 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06545 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18444 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16537 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16538 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95095 + ---------------------------------------------------------------------------- + Root 2 b3g 0.311135948 a.u. 8.4664 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.57207 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06788 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06544 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16537 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13504 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13502 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16538 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95095 + ---------------------------------------------------------------------------- + Root 3 b2g 0.311150892 a.u. 8.4669 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.57209 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06789 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06544 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16538 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16538 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18448 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95094 + ---------------------------------------------------------------------------- + Root 4 b2g 0.358573873 a.u. 9.7573 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.92536 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20470 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99873 + ---------------------------------------------------------------------------- + Root 5 b3g 0.358587065 a.u. 9.7577 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X -0.92549 Y -0.00001 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20476 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99873 + ---------------------------------------------------------------------------- + Root 6 b1g 0.358600259 a.u. 9.7580 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.92561 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.20482 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99872 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.631788096193 + Excitation energy = 0.311121002524 + Excited state energy = -2233.320667093669 + + + Task times cpu: 15.2s wall: 15.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 187.7 + Time prior to 1st pass: 187.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.6760529163 -2.23D+03 1.65D-02 7.95D-02 188.6 + 7.47D-03 6.94D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.6912022558 -1.51D-02 6.98D-03 2.58D-03 189.5 + 4.67D-03 1.26D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.6928259326 -1.62D-03 2.30D-03 1.05D-03 190.5 + 1.35D-03 6.03D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.6934819906 -6.56D-04 9.91D-05 4.55D-06 191.4 + 7.35D-05 4.67D-06 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.6934834865 -1.50D-06 2.88D-06 1.91D-09 192.3 + 5.72D-06 1.34D-09 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2233.6934834881 -1.57D-09 3.65D-08 8.04D-13 193.2 + 1.40D-07 1.29D-12 + + + Total DFT energy = -2233.693483488059 + One electron energy = -3110.255595273766 + Coulomb energy = 957.708855777239 + Exchange-Corr. energy = -81.146743991531 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000025038 + + Total iterative time = 5.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.764795D+01 Symmetry=b2u + MO Center= -2.4D-24, 3.8D-13, -2.4D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993052 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.760872D+00 Symmetry=ag + MO Center= 1.3D-27, 1.3D-27, 1.3D-27, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129640 5 As s 2 -0.488171 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.862922D+00 Symmetry=b1u + MO Center= -4.6D-23, -4.7D-23, 4.7D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083228 5 As pz 8 0.432850 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.862921D+00 Symmetry=b3u + MO Center= 4.7D-13, -4.9D-23, -4.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083228 5 As px 6 0.432850 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.862920D+00 Symmetry=b2u + MO Center= -4.9D-23, 4.7D-13, -4.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083228 5 As py 7 0.432850 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.517966D+00 Symmetry=ag + MO Center= -3.3D-27, -1.2D-27, 4.5D-27, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955736 5 As dzz 18 -0.699643 5 As dxx + 21 -0.256093 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.517966D+00 Symmetry=b2g + MO Center= -5.9D-23, 6.3D-35, -5.7D-23, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713777 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.517965D+00 Symmetry=b3g + MO Center= 6.3D-35, -5.9D-23, -5.7D-23, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713777 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.517964D+00 Symmetry=b1g + MO Center= -5.9D-23, -5.9D-23, 6.9D-35, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713777 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.517964D+00 Symmetry=ag + MO Center= -7.6D-28, 1.1D-27, -3.3D-28, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955734 5 As dyy 18 -0.699650 5 As dxx + 23 -0.256084 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.178860D-01 Symmetry=ag + MO Center= 2.2D-27, 2.2D-27, 2.3D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640355 5 As s 5 0.434742 5 As s + 3 -0.414173 5 As s + + Vector 16 Occ=1.000000D+00 E=-1.956969D-01 Symmetry=b1u + MO Center= -1.5D-22, -1.5D-22, -1.6D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.802856 5 As pz 17 -0.328675 5 As pz + 11 -0.320872 5 As pz + + Vector 17 Occ=1.000000D+00 E=-1.956841D-01 Symmetry=b3u + MO Center= -1.5D-13, -1.5D-22, -1.4D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.802895 5 As px 15 -0.328631 5 As px + 9 -0.320883 5 As px + + Vector 18 Occ=1.000000D+00 E=-1.956713D-01 Symmetry=b2u + MO Center= -1.5D-22, -1.5D-13, -1.4D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.802935 5 As py 16 -0.328587 5 As py + 10 -0.320894 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.659607D-01 Symmetry=b1u + MO Center= 1.0D-23, 1.0D-23, -1.3D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.276844 5 As pz 14 1.143770 5 As pz + 11 -0.317720 5 As pz + + Vector 20 Occ=0.000000D+00 E= 1.659946D-01 Symmetry=b3u + MO Center= -1.3D-13, 1.2D-23, 1.1D-23, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.276855 5 As px 12 1.143742 5 As px + 9 -0.317709 5 As px + + Vector 21 Occ=0.000000D+00 E= 1.660286D-01 Symmetry=b2u + MO Center= 1.2D-23, -1.3D-13, 1.1D-23, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.276866 5 As py 13 1.143714 5 As py + 10 -0.317698 5 As py + + Vector 22 Occ=0.000000D+00 E= 1.665546D-01 Symmetry=ag + MO Center= 1.6D-28, -1.6D-28, -2.5D-27, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.092789 5 As s 4 -1.748244 5 As s + 24 -0.577085 5 As dxx 27 -0.577139 5 As dyy + 29 -0.577030 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.527556D-01 Symmetry=ag + MO Center= -1.3D-28, -7.1D-29, -1.1D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986090 5 As dzz 24 -0.721831 5 As dxx + 27 -0.264158 5 As dyy 23 -0.246749 5 As dzz + 18 0.180642 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.527570D-01 Symmetry=b2g + MO Center= -7.2D-38, 2.7D-41, 4.3D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768159 5 As dxz 20 -0.442465 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.527646D-01 Symmetry=b3g + MO Center= -1.2D-41, -7.2D-38, -2.8D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768159 5 As dyz 22 -0.442464 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.527723D-01 Symmetry=b1g + MO Center= 4.2D-38, 2.2D-38, -2.8D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768159 5 As dxy 19 -0.442464 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.527737D-01 Symmetry=ag + MO Center= 1.1D-28, 1.9D-28, -1.5D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986035 5 As dyy 24 -0.721864 5 As dxx + 29 -0.264272 5 As dzz 21 -0.246756 5 As dyy + 18 0.180628 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.136561D+00 Symmetry=ag + MO Center= -1.5D-27, 5.3D-28, -2.6D-27, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.450341 5 As s 24 -1.822704 5 As dxx + 27 -1.822709 5 As dyy 29 -1.822698 5 As dzz + 4 0.767006 5 As s 3 -0.625592 5 As s + 2 0.180926 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.764416D+01 Symmetry=b2u + MO Center= -4.4D-24, 5.7D-13, -4.2D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993054 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.755713D+00 Symmetry=ag + MO Center= 6.4D-11, 6.4D-11, 6.3D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129329 5 As s 2 -0.488413 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.856834D+00 Symmetry=b1u + MO Center= -6.0D-21, -5.9D-21, -6.1D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083935 5 As pz 8 0.433072 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.856832D+00 Symmetry=b3u + MO Center= -5.3D-11, -2.3D-21, -5.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083935 5 As px 6 0.433072 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.856831D+00 Symmetry=b2u + MO Center= -2.3D-21, -5.3D-11, -5.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083936 5 As py 7 0.433072 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.507225D+00 Symmetry=ag + MO Center= -4.7D-27, -3.2D-27, 1.6D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957821 5 As dzz 18 -0.701166 5 As dxx + 21 -0.256655 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.507225D+00 Symmetry=b2g + MO Center= 1.9D-21, 1.3D-31, -5.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717514 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.507224D+00 Symmetry=b3g + MO Center= 1.3D-31, 1.9D-21, -5.1D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717514 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.507223D+00 Symmetry=b1g + MO Center= -3.0D-21, -3.0D-21, 5.4D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717514 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.507223D+00 Symmetry=ag + MO Center= 9.9D-27, -2.0D-26, -4.1D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957817 5 As dyy 18 -0.701178 5 As dxx + 23 -0.256639 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.088758D-01 Symmetry=ag + MO Center= -1.1D-10, -1.1D-10, 1.1D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637161 5 As s 5 0.549633 5 As s + 3 -0.445120 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.943224D-02 Symmetry=b1u + MO Center= 1.5D-19, 1.5D-19, -1.0D-10, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.706968 5 As pz 17 -0.431646 5 As pz + 11 -0.292568 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.941606D-02 Symmetry=b3u + MO Center= 9.7D-11, 1.3D-19, -1.8D-19, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.707016 5 As px 15 -0.431597 5 As px + 9 -0.292582 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.939988D-02 Symmetry=b2u + MO Center= 1.3D-19, 9.7D-11, -1.8D-19, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.707064 5 As py 16 -0.431547 5 As py + 10 -0.292596 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.189295D-01 Symmetry=ag + MO Center= -7.3D-26, -1.7D-25, 1.2D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.147778 5 As s 4 -1.735854 5 As s + 24 -0.609617 5 As dxx 27 -0.609649 5 As dyy + 29 -0.609584 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.228201D-01 Symmetry=b1u + MO Center= -4.3D-22, -4.3D-22, -1.1D-11, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.245807 5 As pz 14 1.205396 5 As pz + 11 -0.341724 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.228527D-01 Symmetry=b3u + MO Center= 4.1D-12, -1.5D-22, 2.2D-22, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.245825 5 As px 12 1.205368 5 As px + 9 -0.341712 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.228853D-01 Symmetry=b2u + MO Center= -1.5D-22, 4.1D-12, 2.1D-22, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.245842 5 As py 13 1.205340 5 As py + 10 -0.341700 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.795642D-01 Symmetry=ag + MO Center= 5.4D-27, 1.4D-26, 1.4D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986435 5 As dzz 24 -0.722081 5 As dxx + 27 -0.264271 5 As dyy 23 -0.238533 5 As dzz + 18 0.174624 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.795658D-01 Symmetry=b2g + MO Center= 2.2D-35, 1.1D-38, -8.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768782 5 As dxz 20 -0.427730 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.795745D-01 Symmetry=b3g + MO Center= -6.6D-38, 6.8D-35, 2.1D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768782 5 As dyz 22 -0.427730 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.795833D-01 Symmetry=b1g + MO Center= 1.9D-35, -1.4D-37, -3.8D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768782 5 As dxy 19 -0.427729 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.795848D-01 Symmetry=ag + MO Center= 4.3D-27, 4.7D-27, -2.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986385 5 As dyy 24 -0.722123 5 As dxx + 29 -0.264344 5 As dzz 21 -0.238537 5 As dyy + 18 0.174616 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.215365D+00 Symmetry=ag + MO Center= 4.4D-26, 6.0D-26, 5.1D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.385931 5 As s 24 -1.812497 5 As dxx + 27 -1.812505 5 As dyy 29 -1.812490 5 As dzz + 4 0.779241 5 As s 3 -0.613174 5 As s + 2 0.179326 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 0.997 0.997 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.908300 -10.772292 -3.136008 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.908045 -10.772075 -3.135970 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.908555 -10.772508 -3.136047 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.409 -0.089 8.693 + 2 2 15 17 b3g -0.409 -0.089 8.693 + 3 2 15 18 b2g -0.409 -0.089 8.693 + 4 1 18 19 b3u -0.196 0.166 9.841 + 5 1 17 19 b2u -0.196 0.166 9.841 + 6 1 16 19 au -0.196 0.166 9.841 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.9 + 2 12 0 0.33E-01 0.36E-01 2.6 + 3 18 0 0.77E-02 0.14E-02 2.6 + 4 24 5 0.78E-03 0.67E-04 2.6 + 5 25 6 0.66E-04 0.52E-06 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.693483488059 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.310253911 a.u. 8.4424 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00007 Y -0.00003 Z 0.57303 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06792 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.06525 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18404 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16502 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16502 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95109 + ---------------------------------------------------------------------------- + Root 2 b3g 0.310269116 a.u. 8.4429 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.57304 Y -0.00006 Z -0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06792 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.06524 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16502 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13475 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13473 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16503 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95108 + ---------------------------------------------------------------------------- + Root 3 b2g 0.310284320 a.u. 8.4433 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00006 Y -0.57306 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06793 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.06523 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16502 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16503 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18408 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95108 + ---------------------------------------------------------------------------- + Root 4 b2u 0.356231423 a.u. 9.6936 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00207 XY 0.00000 XZ 1.91545 + Transition Moments YY -0.00205 YZ -0.00005 ZZ 0.00412 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 20 alpha b3u 0.70387 + Occ. 17 alpha b3u --- Virt. 19 alpha b1u 0.70995 + ---------------------------------------------------------------------------- + Root 5 au 0.356231478 a.u. 9.6936 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -1.11194 XY 0.00000 XZ -0.00357 + Transition Moments YY -1.09811 YZ 0.00002 ZZ 2.21271 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 19 alpha b1u 0.81638 + Occ. 17 alpha b3u --- Virt. 20 alpha b3u -0.41057 + Occ. 18 alpha b2u --- Virt. 21 alpha b2u -0.40547 + ---------------------------------------------------------------------------- + Root 6 b3u 0.356241955 a.u. 9.6938 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00005 + Transition Moments YY 0.00001 YZ 1.91534 ZZ -0.00002 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 21 alpha b2u 0.70080 + Occ. 18 alpha b2u --- Virt. 19 alpha b1u 0.71297 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.693483488059 + Excitation energy = 0.310253910852 + Excited state energy = -2233.383229577207 + + + Task times cpu: 17.3s wall: 17.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 204.5 + Time prior to 1st pass: 204.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799336 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2233.4809567697 -2.23D+03 1.23D-02 9.62D-02 205.3 + 6.44D-03 8.33D-02 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2233.5015296971 -2.06D-02 1.45D-03 5.32D-04 206.0 + 1.72D-03 2.27D-04 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2233.5018620176 -3.32D-04 4.84D-04 2.03D-05 206.8 + 6.06D-04 1.50D-05 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2233.5018894331 -2.74D-05 5.80D-05 6.82D-07 207.5 + 1.21D-04 1.25D-06 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2233.5018904325 -9.99D-07 2.28D-05 4.99D-08 208.2 + 3.48D-05 5.76D-08 + d= 0,ls=0.0,diis 6 -2233.5018905042 -7.17D-08 3.11D-06 6.65D-10 209.0 + 3.67D-06 7.35D-10 + + + Total DFT energy = -2233.501890504195 + One electron energy = -3110.382909715195 + Coulomb energy = 957.839552435211 + Exchange-Corr. energy = -80.958533224211 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000024052 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.781900D+01 Symmetry=b2u + MO Center= -1.8D-25, 3.8D-14, -1.7D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993045 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.924019D+00 Symmetry=ag + MO Center= 4.7D-11, 4.6D-11, 3.0D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128901 5 As s 2 -0.488203 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.028935D+00 Symmetry=b1u + MO Center= -2.4D-21, -2.5D-21, -3.2D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.082956 5 As pz 8 0.432784 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.028934D+00 Symmetry=b3u + MO Center= -3.6D-11, -5.6D-22, -2.7D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.082956 5 As px 6 0.432784 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.028933D+00 Symmetry=b2u + MO Center= -5.6D-22, -3.7D-11, -2.9D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.082957 5 As py 7 0.432784 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.680274D+00 Symmetry=ag + MO Center= -2.6D-25, -8.4D-26, -2.0D-25, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.955493 5 As dzz 18 -0.699464 5 As dxx + 21 -0.256029 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.680274D+00 Symmetry=b2g + MO Center= 2.4D-21, 6.4D-32, -4.3D-21, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.713340 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.680273D+00 Symmetry=b3g + MO Center= 8.1D-32, 2.6D-21, -4.1D-21, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.713341 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.680272D+00 Symmetry=b1g + MO Center= -1.3D-21, -1.5D-21, -1.7D-33, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.713341 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.680272D+00 Symmetry=ag + MO Center= 9.4D-26, -1.2D-25, -2.1D-26, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.955490 5 As dyy 18 -0.699473 5 As dxx + 23 -0.256018 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.845898D-01 Symmetry=ag + MO Center= -4.0D-09, -3.6D-09, 3.3D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.597657 5 As s 5 0.500373 5 As s + 3 -0.416186 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.198040D-01 Symmetry=b1u + MO Center= 3.4D-18, 3.4D-18, -3.3D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.818334 5 As pz 11 -0.325796 5 As pz + 17 -0.311281 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.197928D-01 Symmetry=b3u + MO Center= 4.0D-09, 3.3D-18, -4.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.818371 5 As px 9 -0.325806 5 As px + 15 -0.311240 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.197817D-01 Symmetry=b2u + MO Center= 3.0D-18, 3.6D-09, -3.7D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.818407 5 As py 10 -0.325816 5 As py + 16 -0.311199 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.680424D-01 Symmetry=b1u + MO Center= 1.2D-19, 1.2D-19, -5.6D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.281195 5 As pz 14 1.132746 5 As pz + 11 -0.313607 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.680758D-01 Symmetry=b3u + MO Center= 4.1D-11, 7.1D-20, -8.9D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.281205 5 As px 12 1.132720 5 As px + 9 -0.313596 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.681092D-01 Symmetry=b2u + MO Center= 6.8D-20, 4.0D-11, -8.6D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.281215 5 As py 13 1.132694 5 As py + 10 -0.313586 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.692223D-01 Symmetry=ag + MO Center= -4.5D-24, -3.5D-24, 3.3D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.127301 5 As s 4 -1.750364 5 As s + 24 -0.601755 5 As dxx 27 -0.601803 5 As dyy + 29 -0.601706 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.764980D-01 Symmetry=ag + MO Center= -8.5D-26, 1.1D-25, 2.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986043 5 As dzz 24 -0.721800 5 As dxx + 27 -0.264150 5 As dyy 23 -0.247690 5 As dzz + 18 0.181331 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.764994D-01 Symmetry=b2g + MO Center= -2.0D-35, -5.4D-36, 1.9D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768079 5 As dxz 20 -0.444152 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.765069D-01 Symmetry=b3g + MO Center= 5.5D-36, -3.8D-34, -1.1D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768079 5 As dyz 22 -0.444151 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.765144D-01 Symmetry=b1g + MO Center= 9.8D-35, -4.7D-34, -4.2D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768079 5 As dxy 19 -0.444151 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.765158D-01 Symmetry=ag + MO Center= -1.6D-26, -9.5D-26, -3.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.985993 5 As dyy 24 -0.721831 5 As dxx + 29 -0.264256 5 As dzz 21 -0.247697 5 As dyy + 18 0.181317 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.272805D+00 Symmetry=ag + MO Center= -2.7D-25, -7.8D-26, 8.4D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.413342 5 As s 24 -1.816707 5 As dxx + 27 -1.816713 5 As dyy 29 -1.816702 5 As dzz + 4 0.794582 5 As s 3 -0.615895 5 As s + 2 0.184298 5 As s 18 -0.150087 5 As dxx + 21 -0.150086 5 As dyy 23 -0.150089 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.781521D+01 Symmetry=b2u + MO Center= -6.6D-30, 1.2D-16, -3.7D-30, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993046 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.918493D+00 Symmetry=ag + MO Center= -2.8D-31, -2.8D-31, -2.7D-31, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.128815 5 As s 2 -0.488458 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.022532D+00 Symmetry=b1u + MO Center= -9.6D-29, -9.3D-29, -9.7D-17, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083547 5 As pz 8 0.432969 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.022531D+00 Symmetry=b3u + MO Center= -9.1D-17, -7.6D-29, -8.9D-29, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083547 5 As px 6 0.432969 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.022530D+00 Symmetry=b2u + MO Center= -7.3D-29, -8.7D-17, -8.4D-29, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083547 5 As py 7 0.432969 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.669001D+00 Symmetry=ag + MO Center= 5.8D-32, 7.0D-33, -5.4D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957865 5 As dzz 18 -0.701198 5 As dxx + 21 -0.256668 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.669001D+00 Symmetry=b2g + MO Center= -7.1D-29, -3.7D-44, -1.6D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717593 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.669000D+00 Symmetry=b3g + MO Center= -3.5D-44, -6.9D-29, -1.5D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717593 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.668999D+00 Symmetry=b1g + MO Center= -1.4D-28, -1.5D-28, -3.8D-44, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717593 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.668999D+00 Symmetry=ag + MO Center= 4.7D-31, -5.8D-31, 7.6D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957861 5 As dyy 18 -0.701211 5 As dxx + 23 -0.256650 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.384717D-01 Symmetry=ag + MO Center= -2.3D-09, -2.3D-09, 1.9D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643893 5 As s 5 0.534041 5 As s + 3 -0.445683 5 As s + + Vector 16 Occ=0.000000D+00 E= 1.884932D-02 Symmetry=b1u + MO Center= 1.3D-18, 1.3D-18, -2.1D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.611953 5 As pz 17 -0.526388 5 As pz + 11 -0.266173 5 As pz + + Vector 17 Occ=0.000000D+00 E= 1.886755D-02 Symmetry=b3u + MO Center= 2.4D-09, 1.0D-18, -1.5D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.612010 5 As px 15 -0.526333 5 As px + 9 -0.266189 5 As px + + Vector 18 Occ=0.000000D+00 E= 1.888578D-02 Symmetry=b2u + MO Center= 1.0D-18, 2.4D-09, -1.5D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.612067 5 As py 16 -0.526278 5 As py + 10 -0.266205 5 As py + + Vector 19 Occ=0.000000D+00 E= 3.186304D-01 Symmetry=b1u + MO Center= -5.2D-20, -5.3D-20, 1.5D-10, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.256304 5 As pz 17 1.208830 5 As pz + 11 -0.363821 5 As pz + + Vector 20 Occ=0.000000D+00 E= 3.186607D-01 Symmetry=b3u + MO Center= -1.0D-10, -2.4D-20, 3.5D-20, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.256277 5 As px 15 1.208854 5 As px + 9 -0.363809 5 As px + + Vector 21 Occ=0.000000D+00 E= 3.186910D-01 Symmetry=b2u + MO Center= -2.0D-20, -8.2D-11, 2.8D-20, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.256249 5 As py 16 1.208878 5 As py + 10 -0.363797 5 As py + + Vector 22 Occ=0.000000D+00 E= 3.222752D-01 Symmetry=ag + MO Center= -2.0D-24, 9.7D-25, -5.8D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.207868 5 As s 4 -1.717434 5 As s + 24 -0.641134 5 As dxx 27 -0.641163 5 As dyy + 29 -0.641104 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 6.099098D-01 Symmetry=ag + MO Center= -2.1D-25, -7.2D-26, -3.1D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986440 5 As dzz 24 -0.722087 5 As dxx + 27 -0.264275 5 As dyy 23 -0.238356 5 As dzz + 18 0.174494 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.099113D-01 Symmetry=b2g + MO Center= 1.1D-33, -2.6D-35, -1.0D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768794 5 As dxz 20 -0.427413 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.099198D-01 Symmetry=b3g + MO Center= -2.6D-35, 9.3D-34, -5.1D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768794 5 As dyz 22 -0.427413 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.099283D-01 Symmetry=b1g + MO Center= 1.9D-34, -4.2D-34, -1.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768794 5 As dxy 19 -0.427412 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.099298D-01 Symmetry=ag + MO Center= -1.0D-25, -2.3D-25, 4.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986393 5 As dyy 24 -0.722127 5 As dxx + 29 -0.264344 5 As dzz 21 -0.238361 5 As dyy + 18 0.174487 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.338981D+00 Symmetry=ag + MO Center= -4.4D-25, 3.7D-26, 1.2D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.335805 5 As s 24 -1.804408 5 As dxx + 27 -1.804416 5 As dyy 29 -1.804401 5 As dzz + 4 0.814129 5 As s 3 -0.597704 5 As s + 2 0.183449 5 As s 18 -0.151534 5 As dxx + 21 -0.151532 5 As dyy 23 -0.151536 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.999 0.985 0.985 0.985 0.985 0.985 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.985 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7515 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.777878 -10.652196 -3.125681 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.777642 -10.651997 -3.125644 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.778114 -10.652396 -3.125718 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26213683 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.538 0.019 15.165 + 2 2 15 17 b3g -0.538 0.019 15.166 + 3 2 15 18 b2g -0.538 0.019 15.166 + 4 1 18 19 b3u -0.320 0.268 15.996 + 5 1 17 19 b2u -0.320 0.268 15.996 + 6 1 16 19 au -0.320 0.268 15.996 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.2 + 2 12 0 0.64E-01 0.35E-01 4.3 + 3 18 0 0.43E-01 0.66E-02 4.3 + 4 24 0 0.13E-01 0.17E-02 4.3 + 5 30 0 0.12E+00 0.20E-02 4.3 + 6 36 0 0.11E-01 0.46E-02 4.3 + 7 42 3 0.18E-02 0.62E-04 4.3 + 8 45 6 0.60E-04 0.16E-06 3.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2233.501890504195 a.u. + = 3.7515 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.305333007 a.u. 8.3085 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.62379 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07921 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.05695 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18264 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16376 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16377 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94613 + Occ. 15 beta ag --- Virt. 19 beta b1u -0.10333 + ---------------------------------------------------------------------------- + Root 2 b3g 0.305347435 a.u. 8.3089 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X -0.62380 Y -0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07921 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.05694 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16376 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13372 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13371 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16377 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.94613 + Occ. 15 beta ag --- Virt. 20 beta b3u -0.10333 + ---------------------------------------------------------------------------- + Root 3 b2g 0.305361861 a.u. 8.3093 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y 0.62382 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07922 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05694 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16376 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16377 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18267 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94612 + Occ. 15 beta ag --- Virt. 21 beta b2u 0.10332 + ---------------------------------------------------------------------------- + Root 4 b2g 0.369760611 a.u. 10.0617 eV + = 3.7599 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y -0.86656 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18511 + + Occ. 18 alpha b2u --- Virt. 22 alpha ag -0.99681 + ---------------------------------------------------------------------------- + Root 5 b3g 0.369772853 a.u. 10.0620 eV + = 3.7599 + ---------------------------------------------------------------------------- + Transition Moments X 0.86668 Y 0.00002 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18517 + + Occ. 17 alpha b3u --- Virt. 22 alpha ag 0.99681 + ---------------------------------------------------------------------------- + Root 6 b1g 0.369785096 a.u. 10.0624 eV + = 3.7599 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.00001 Z -0.86680 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18522 + + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99681 + + Target root = 1 + Target symmetry = none + Ground state energy = -2233.501890504195 + Excitation energy = 0.305333007249 + Excited state energy = -2233.196557496946 + + + Task times cpu: 37.2s wall: 37.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 242.1 + Time prior to 1st pass: 242.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.6034538799 -2.24D+03 1.30D-02 2.37D-02 242.9 + 3.07D-03 6.04D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2236.6234684242 -2.00D-02 2.52D-03 2.07D-03 243.6 + 1.53D-03 8.79D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.6246466239 -1.18D-03 1.37D-03 1.50D-04 244.3 + 1.01D-03 8.23D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.6248404282 -1.94D-04 1.90D-04 1.88D-06 245.0 + 3.06D-04 6.42D-06 + d= 0,ls=0.0,diis 5 -2236.6248470849 -6.66D-06 2.36D-05 6.68D-08 245.7 + 4.50D-05 1.28D-07 + d= 0,ls=0.0,diis 6 -2236.6248472083 -1.23D-07 2.28D-06 1.01D-09 246.4 + 5.61D-07 5.14D-11 + + + Total DFT energy = -2236.624847208275 + One electron energy = -3112.719209048815 + Coulomb energy = 960.314551936036 + Exchange-Corr. energy = -84.220190095496 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021256 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.036327D+01 Symmetry=b1u + MO Center= -6.9D-30, -8.0D-30, -2.0D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992782 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.165791D+00 Symmetry=ag + MO Center= 6.1D-13, -1.8D-12, 6.3D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164090 5 As s 2 -0.485523 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.019736D+00 Symmetry=b1u + MO Center= -2.3D-23, -2.2D-23, -6.5D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085545 5 As pz 8 0.434337 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.019735D+00 Symmetry=b3u + MO Center= -2.0D-13, -1.3D-25, -7.1D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085545 5 As px 6 0.434337 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.019735D+00 Symmetry=b2u + MO Center= 1.5D-24, 2.3D-12, 7.7D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085545 5 As py 7 0.434337 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.219831D+00 Symmetry=ag + MO Center= -4.5D-28, -7.6D-29, 1.1D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959452 5 As dzz 18 -0.702361 5 As dxx + 21 -0.257091 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.219831D+00 Symmetry=b2g + MO Center= 7.8D-24, 6.3D-36, -9.5D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720438 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219831D+00 Symmetry=b3g + MO Center= 4.3D-36, 7.0D-24, -9.4D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720439 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.219830D+00 Symmetry=b1g + MO Center= -4.8D-24, -4.4D-24, -4.6D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720439 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.219830D+00 Symmetry=ag + MO Center= 3.4D-28, -6.5D-29, 2.8D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959448 5 As dyy 18 -0.702371 5 As dxx + 23 -0.257077 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.556343D-01 Symmetry=ag + MO Center= 1.6D-27, 1.7D-27, -1.7D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.612686 5 As s 5 0.426067 5 As s + 3 -0.399915 5 As s + + Vector 16 Occ=1.000000D+00 E=-4.004741D-01 Symmetry=b1u + MO Center= 1.2D-21, 1.2D-21, 1.5D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.847730 5 As pz 11 -0.328930 5 As pz + 17 -0.277610 5 As pz + + Vector 17 Occ=1.000000D+00 E=-4.004649D-01 Symmetry=b3u + MO Center= -1.4D-12, 9.0D-22, -1.1D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.847761 5 As px 9 -0.328938 5 As px + 15 -0.277574 5 As px + + Vector 18 Occ=1.000000D+00 E=-4.004556D-01 Symmetry=b2u + MO Center= 9.6D-22, -1.5D-12, -1.2D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847792 5 As py 10 -0.328947 5 As py + 16 -0.277537 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.719277D-01 Symmetry=b1u + MO Center= 1.4D-22, 1.4D-22, -1.3D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288903 5 As pz 14 1.110901 5 As pz + 11 -0.301100 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.719610D-01 Symmetry=b3u + MO Center= 1.0D-12, 8.4D-23, -1.1D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288911 5 As px 12 1.110877 5 As px + 9 -0.301090 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.719944D-01 Symmetry=b2u + MO Center= 8.6D-23, 1.0D-12, -1.1D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288918 5 As py 13 1.110854 5 As py + 10 -0.301081 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.733231D-01 Symmetry=ag + MO Center= -1.2D-26, -5.4D-27, 2.2D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209811 5 As s 4 -1.722982 5 As s + 24 -0.642659 5 As dxx 27 -0.642705 5 As dyy + 29 -0.642613 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.002022D-01 Symmetry=ag + MO Center= 3.1D-27, 9.0D-28, 3.6D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986663 5 As dzz 24 -0.722253 5 As dxx + 27 -0.264317 5 As dyy 23 -0.231884 5 As dzz + 18 0.169760 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.002036D-01 Symmetry=b2g + MO Center= -1.7D-37, 1.3D-39, 3.7D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769190 5 As dxz 20 -0.415810 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.002110D-01 Symmetry=b3g + MO Center= 5.7D-39, -8.8D-37, 9.1D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769190 5 As dyz 22 -0.415810 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.002185D-01 Symmetry=b1g + MO Center= 1.8D-37, -3.6D-37, -2.5D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769190 5 As dxy 19 -0.415809 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.002199D-01 Symmetry=ag + MO Center= -1.2D-27, 1.4D-27, 4.6D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986612 5 As dyy 24 -0.722284 5 As dxx + 29 -0.264421 5 As dzz 21 -0.231891 5 As dyy + 18 0.169747 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.385632D+00 Symmetry=ag + MO Center= -2.9D-26, -3.9D-27, 1.3D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.352832 5 As s 24 -1.807292 5 As dxx + 27 -1.807297 5 As dyy 29 -1.807287 5 As dzz + 4 0.850497 5 As s 3 -0.583630 5 As s + 2 0.187871 5 As s 18 -0.164592 5 As dxx + 21 -0.164591 5 As dyy 23 -0.164593 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.035321D+01 Symmetry=b2u + MO Center= 3.6D-27, -7.6D-15, 3.5D-27, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992748 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.149273D+00 Symmetry=ag + MO Center= -5.6D-13, -1.4D-12, 6.9D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161886 5 As s 2 -0.485728 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.997347D+00 Symmetry=b1u + MO Center= -4.3D-23, -5.4D-23, -7.6D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085425 5 As pz 8 0.434374 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.997346D+00 Symmetry=b3u + MO Center= 1.7D-12, -7.6D-27, 9.3D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085425 5 As px 6 0.434374 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.997345D+00 Symmetry=b2u + MO Center= -8.7D-27, 2.5D-12, 1.8D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085425 5 As py 7 0.434374 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.207790D+00 Symmetry=ag + MO Center= -1.9D-28, 6.4D-29, 8.0D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961546 5 As dzz 18 -0.703890 5 As dxx + 21 -0.257656 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.207790D+00 Symmetry=b2g + MO Center= 2.1D-23, 1.4D-35, -2.4D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724192 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.207789D+00 Symmetry=b3g + MO Center= 3.2D-35, 3.2D-23, -3.6D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724192 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.207788D+00 Symmetry=b1g + MO Center= -2.1D-23, -2.1D-23, -6.9D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724192 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.207788D+00 Symmetry=ag + MO Center= -2.5D-28, 5.6D-28, 1.7D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961540 5 As dyy 18 -0.703907 5 As dxx + 23 -0.257633 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.252260D-01 Symmetry=ag + MO Center= 1.4D-26, 1.4D-26, -1.5D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.592844 5 As s 5 0.497603 5 As s + 3 -0.413725 5 As s + + Vector 16 Occ=0.000000D+00 E=-2.192287D-02 Symmetry=b1u + MO Center= 1.2D-20, 1.2D-20, 3.6D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.625415 5 As pz 14 -0.504997 5 As pz + 11 0.231964 5 As pz + + Vector 17 Occ=0.000000D+00 E=-2.190207D-02 Symmetry=b3u + MO Center= -3.4D-12, 9.2D-21, -1.1D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.625364 5 As px 12 -0.505053 5 As px + 9 0.231981 5 As px + + Vector 18 Occ=0.000000D+00 E=-2.188128D-02 Symmetry=b2u + MO Center= 9.3D-21, -3.4D-12, -1.1D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.625314 5 As py 13 -0.505109 5 As py + 10 0.231997 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.834952D-01 Symmetry=ag + MO Center= 1.6D-09, 9.5D-10, -1.1D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.280459 5 As s 4 -1.711272 5 As s + 24 -0.684777 5 As dxx 27 -0.684803 5 As dyy + 29 -0.684751 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.210736D-01 Symmetry=b1u + MO Center= -2.4D-20, -2.3D-20, 1.1D-09, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.302970 5 As pz 17 1.160689 5 As pz + 11 -0.381190 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.211019D-01 Symmetry=b3u + MO Center= -1.6D-09, -2.7D-20, 3.4D-20, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.302948 5 As px 15 1.160716 5 As px + 9 -0.381180 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.211302D-01 Symmetry=b2u + MO Center= -1.7D-20, -9.5D-10, 2.0D-20, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.302926 5 As py 16 1.160743 5 As py + 10 -0.381170 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.935802D-01 Symmetry=ag + MO Center= -2.8D-27, -2.3D-27, -2.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986885 5 As dzz 24 -0.722421 5 As dxx + 27 -0.264398 5 As dyy 23 -0.223047 5 As dzz + 18 0.163287 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.935817D-01 Symmetry=b2g + MO Center= 1.6D-35, 2.6D-36, 5.8D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769599 5 As dxz 20 -0.399962 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.935896D-01 Symmetry=b3g + MO Center= -3.6D-36, 4.1D-35, -1.1D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769599 5 As dyz 22 -0.399961 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.935974D-01 Symmetry=b1g + MO Center= -8.5D-37, 1.6D-35, -8.9D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769599 5 As dxy 19 -0.399961 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.935989D-01 Symmetry=ag + MO Center= 3.0D-26, -2.3D-26, -6.1D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986846 5 As dyy 24 -0.722451 5 As dxx + 29 -0.264462 5 As dzz 21 -0.223052 5 As dyy + 18 0.163280 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.401057D+00 Symmetry=ag + MO Center= 8.2D-25, -1.3D-25, -1.0D-24, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.275526 5 As s 24 -1.793709 5 As dxx + 27 -1.793714 5 As dyy 29 -1.793704 5 As dzz + 4 0.889306 5 As s 3 -0.567762 5 As s + 2 0.191150 5 As s 18 -0.169164 5 As dxx + 21 -0.169162 5 As dyy 23 -0.169165 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.960 0.960 0.960 0.960 0.960 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.960 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.418571 -10.262622 -3.155949 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.418368 -10.262456 -3.155912 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.418774 -10.262788 -3.155986 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.625 -0.022 16.417 + 2 2 15 17 b3g -0.625 -0.022 16.417 + 3 2 15 18 b2g -0.625 -0.022 16.418 + 4 1 18 19 b3u -0.400 0.272 18.296 + 5 1 17 19 b2u -0.400 0.272 18.297 + 6 1 16 19 au -0.400 0.272 18.297 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.2 + 2 12 0 0.53E-01 0.40E-01 2.5 + 3 18 0 0.59E-01 0.46E-02 2.5 + 4 24 0 0.21E-01 0.32E-02 2.5 + 5 30 0 0.12E+00 0.36E-02 2.5 + 6 36 0 0.24E-01 0.47E-02 2.5 + 7 42 3 0.23E-02 0.12E-03 2.5 + 8 45 6 0.47E-04 0.16E-06 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.624847208275 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.295090021 a.u. 8.0298 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.69509 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09505 + + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.16741 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15010 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15011 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.93800 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.20363 + ---------------------------------------------------------------------------- + Root 2 b3g 0.295103796 a.u. 8.0302 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.69508 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09505 + + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15010 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.12257 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.12255 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15011 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.93799 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.20362 + ---------------------------------------------------------------------------- + Root 3 b2g 0.295117571 a.u. 8.0306 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.69507 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09505 + + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15010 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15011 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16743 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93799 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.20361 + ---------------------------------------------------------------------------- + Root 4 b2g 0.406071371 a.u. 11.0498 eV + = 3.7638 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.84302 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19239 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.07574 + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.99458 + ---------------------------------------------------------------------------- + Root 5 b3g 0.406082573 a.u. 11.0501 eV + = 3.7638 + ---------------------------------------------------------------------------- + Transition Moments X -0.84313 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19245 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.07576 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.99458 + ---------------------------------------------------------------------------- + Root 6 b1g 0.406093775 a.u. 11.0504 eV + = 3.7638 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.84323 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19250 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.07577 + Occ. 16 alpha b1u --- Virt. 22 alpha ag 0.99458 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.624847208275 + Excitation energy = 0.295090020510 + Excited state energy = -2236.329757187766 + + + Task times cpu: 24.2s wall: 24.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 266.3 + Time prior to 1st pass: 266.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2237.2945728818 -2.24D+03 1.33D-02 2.49D-02 267.0 + 3.22D-03 6.46D-03 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2237.3156045366 -2.10D-02 2.60D-03 2.18D-03 267.7 + 1.53D-03 9.09D-04 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2237.3168376394 -1.23D-03 1.41D-03 1.59D-04 268.4 + 1.02D-03 8.46D-05 + d= 0,ls=0.0,diis 4 -2237.3170410219 -2.03D-04 1.98D-04 2.02D-06 269.1 + 3.14D-04 6.77D-06 + d= 0,ls=0.0,diis 5 -2237.3170480885 -7.07D-06 2.43D-05 7.04D-08 269.8 + 4.67D-05 1.38D-07 + d= 0,ls=0.0,diis 6 -2237.3170482203 -1.32D-07 2.32D-06 1.05D-09 270.5 + 5.67D-07 5.21D-11 + + + Total DFT energy = -2237.317048220310 + One electron energy = -3112.821913120413 + Coulomb energy = 960.421686578413 + Exchange-Corr. energy = -84.916821678309 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021004 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.038202D+01 Symmetry=b1u + MO Center= -1.1D-29, -1.2D-29, -1.5D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992783 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.184165D+00 Symmetry=ag + MO Center= 1.3D-11, 1.8D-11, -1.3D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164144 5 As s 2 -0.485523 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.038105D+00 Symmetry=b1u + MO Center= 8.8D-23, 9.0D-23, 1.2D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085554 5 As pz 8 0.434338 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.038105D+00 Symmetry=b3u + MO Center= -1.2D-11, 1.5D-23, -9.1D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085554 5 As px 6 0.434338 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.038105D+00 Symmetry=b2u + MO Center= 2.1D-23, -1.7D-11, -1.3D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085554 5 As py 7 0.434338 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.238099D+00 Symmetry=ag + MO Center= -1.7D-27, -4.5D-28, -1.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959453 5 As dzz 18 -0.702362 5 As dxx + 21 -0.257091 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.238099D+00 Symmetry=b2g + MO Center= 3.6D-23, 6.0D-35, -3.8D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720441 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.238098D+00 Symmetry=b3g + MO Center= 5.3D-35, 3.6D-23, -4.3D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720441 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.238098D+00 Symmetry=b1g + MO Center= 1.0D-24, 9.0D-25, -2.0D-38, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720441 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.238098D+00 Symmetry=ag + MO Center= 1.4D-27, 1.5D-27, -1.8D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959450 5 As dyy 18 -0.702372 5 As dxx + 23 -0.257077 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.741109D-01 Symmetry=ag + MO Center= -2.7D-10, -2.2D-10, 2.3D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.614162 5 As s 5 0.423107 5 As s + 3 -0.399742 5 As s + + Vector 16 Occ=1.000000D+00 E=-4.185327D-01 Symmetry=b1u + MO Center= 2.5D-20, 2.4D-20, -2.2D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.850662 5 As pz 11 -0.329707 5 As pz + 17 -0.274203 5 As pz + + Vector 17 Occ=1.000000D+00 E=-4.185234D-01 Symmetry=b3u + MO Center= 2.6D-10, 2.4D-20, -2.9D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.850693 5 As px 9 -0.329716 5 As px + 15 -0.274167 5 As px + + Vector 18 Occ=1.000000D+00 E=-4.185141D-01 Symmetry=b2u + MO Center= 2.0D-20, 2.1D-10, -2.3D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.850724 5 As py 10 -0.329724 5 As py + 16 -0.274132 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.563741D-01 Symmetry=b1u + MO Center= 3.3D-21, 3.1D-21, -1.1D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.289632 5 As pz 14 1.108657 5 As pz + 11 -0.300217 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.564076D-01 Symmetry=b3u + MO Center= 8.9D-12, 2.3D-21, -2.7D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.289639 5 As px 12 1.108634 5 As px + 9 -0.300208 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.564412D-01 Symmetry=b2u + MO Center= 2.4D-21, 9.3D-12, -2.7D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.289647 5 As py 13 1.108610 5 As py + 10 -0.300199 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.570189D-01 Symmetry=ag + MO Center= -2.2D-25, -1.1D-25, 2.0D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.207317 5 As s 4 -1.723305 5 As s + 24 -0.641066 5 As dxx 27 -0.641113 5 As dyy + 29 -0.641020 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.822158D-01 Symmetry=ag + MO Center= 3.4D-27, -1.1D-27, -3.4D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986663 5 As dzz 24 -0.722253 5 As dxx + 27 -0.264316 5 As dyy 23 -0.231878 5 As dzz + 18 0.169755 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.822172D-01 Symmetry=b2g + MO Center= -6.4D-36, 1.4D-37, -9.0D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769190 5 As dxz 20 -0.415798 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.822246D-01 Symmetry=b3g + MO Center= -9.9D-38, -3.0D-36, -1.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769190 5 As dyz 22 -0.415798 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.822321D-01 Symmetry=b1g + MO Center= 1.2D-35, -3.2D-36, -1.3D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769190 5 As dxy 19 -0.415798 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.822335D-01 Symmetry=ag + MO Center= 1.5D-26, -1.9D-28, -8.7D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986612 5 As dyy 24 -0.722284 5 As dxx + 29 -0.264421 5 As dzz 21 -0.231885 5 As dyy + 18 0.169743 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.368301D+00 Symmetry=ag + MO Center= 1.4D-26, -5.7D-26, 2.2D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.355423 5 As s 24 -1.807752 5 As dxx + 27 -1.807757 5 As dyy 29 -1.807747 5 As dzz + 4 0.848934 5 As s 3 -0.584151 5 As s + 2 0.187713 5 As s 18 -0.164398 5 As dxx + 21 -0.164397 5 As dyy 23 -0.164399 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.037193D+01 Symmetry=b2u + MO Center= 3.9D-25, -8.9D-13, 3.7D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992748 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.167588D+00 Symmetry=ag + MO Center= -6.0D-29, -4.5D-29, -1.2D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161949 5 As s 2 -0.485731 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.015608D+00 Symmetry=b1u + MO Center= -2.2D-25, -2.3D-25, 3.6D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085442 5 As pz 8 0.434378 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.015607D+00 Symmetry=b3u + MO Center= 1.8D-14, -1.3D-25, -1.1D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085442 5 As px 6 0.434378 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.015606D+00 Symmetry=b2u + MO Center= -1.8D-25, 2.5D-14, -1.6D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085443 5 As py 7 0.434378 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.225931D+00 Symmetry=ag + MO Center= 1.0D-29, 7.7D-30, -3.0D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961572 5 As dzz 18 -0.703909 5 As dxx + 21 -0.257663 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.225930D+00 Symmetry=b2g + MO Center= -2.2D-25, 1.6D-38, -2.2D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724238 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.225930D+00 Symmetry=b3g + MO Center= 1.9D-38, -2.4D-25, -2.3D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724238 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.225929D+00 Symmetry=b1g + MO Center= -2.5D-25, -2.6D-25, 2.2D-38, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724238 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.225929D+00 Symmetry=ag + MO Center= 2.7D-29, -5.2D-29, 5.1D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961566 5 As dyy 18 -0.703926 5 As dxx + 23 -0.257640 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.416298D-01 Symmetry=ag + MO Center= -9.8D-10, -1.1D-09, 1.2D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.595128 5 As s 5 0.494382 5 As s + 3 -0.413831 5 As s + + Vector 16 Occ=0.000000D+00 E=-3.674050D-02 Symmetry=b1u + MO Center= 2.9D-19, 3.0D-19, -1.2D-09, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.619369 5 As pz 14 -0.511767 5 As pz + 11 0.233915 5 As pz + + Vector 17 Occ=0.000000D+00 E=-3.671984D-02 Symmetry=b3u + MO Center= 1.0D-09, 2.1D-19, -2.5D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.619319 5 As px 12 -0.511823 5 As px + 9 0.233932 5 As px + + Vector 18 Occ=0.000000D+00 E=-3.669918D-02 Symmetry=b2u + MO Center= 2.3D-19, 1.1D-09, -2.8D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.619268 5 As py 13 -0.511879 5 As py + 10 0.233948 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.692751D-01 Symmetry=ag + MO Center= 3.9D-09, 4.2D-09, -4.5D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.277298 5 As s 4 -1.711671 5 As s + 24 -0.682685 5 As dxx 27 -0.682711 5 As dyy + 29 -0.682659 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.070629D-01 Symmetry=b1u + MO Center= -7.8D-20, -7.3D-20, 4.6D-09, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.300326 5 As pz 17 1.163926 5 As pz + 11 -0.379946 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.070914D-01 Symmetry=b3u + MO Center= -3.9D-09, -4.8D-20, 6.7D-20, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.300303 5 As px 15 1.163953 5 As px + 9 -0.379936 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.071199D-01 Symmetry=b2u + MO Center= -5.0D-20, -4.3D-09, 6.6D-20, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.300281 5 As py 16 1.163980 5 As py + 10 -0.379926 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.777661D-01 Symmetry=ag + MO Center= 6.5D-26, 8.8D-26, 1.2D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986888 5 As dzz 24 -0.722423 5 As dxx + 27 -0.264399 5 As dyy 23 -0.222936 5 As dzz + 18 0.163206 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.777675D-01 Symmetry=b2g + MO Center= -2.0D-34, -8.2D-37, 8.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769604 5 As dxz 20 -0.399763 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.777754D-01 Symmetry=b3g + MO Center= -1.8D-36, -2.1D-34, 1.1D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769604 5 As dyz 22 -0.399762 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.777833D-01 Symmetry=b1g + MO Center= -2.5D-34, -8.8D-35, 1.5D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769604 5 As dxy 19 -0.399762 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.777847D-01 Symmetry=ag + MO Center= 2.1D-27, 1.5D-25, -4.7D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986849 5 As dyy 24 -0.722453 5 As dxx + 29 -0.264463 5 As dzz 21 -0.222941 5 As dyy + 18 0.163199 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.385372D+00 Symmetry=ag + MO Center= -2.3D-24, 7.3D-26, -2.9D-24, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.278948 5 As s 24 -1.794364 5 As dxx + 27 -1.794369 5 As dyy 29 -1.794358 5 As dzz + 4 0.886939 5 As s 3 -0.568489 5 As s + 2 0.190878 5 As s 18 -0.168828 5 As dxx + 21 -0.168827 5 As dyy 23 -0.168829 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.961 0.961 0.961 0.961 0.961 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.961 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.380631 -10.228029 -3.152602 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.380430 -10.227865 -3.152565 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.380831 -10.228193 -3.152639 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.642 -0.037 16.460 + 2 2 15 17 b3g -0.642 -0.037 16.460 + 3 2 15 18 b2g -0.642 -0.037 16.461 + 4 1 18 19 b3u -0.419 0.256 18.365 + 5 1 17 19 b2u -0.419 0.256 18.365 + 6 1 16 19 au -0.419 0.256 18.365 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.2 + 2 12 0 0.53E-01 0.40E-01 2.5 + 3 18 0 0.58E-01 0.45E-02 2.5 + 4 24 0 0.22E-01 0.32E-02 2.5 + 5 30 0 0.13E+00 0.46E-02 2.5 + 6 36 0 0.24E-01 0.48E-02 2.5 + 7 42 3 0.23E-02 0.12E-03 2.5 + 8 45 6 0.48E-04 0.17E-06 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2237.317048220310 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.294826344 a.u. 8.0226 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.69141 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09396 + + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16813 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15075 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15075 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93788 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.20264 + ---------------------------------------------------------------------------- + Root 2 b3g 0.294840036 a.u. 8.0230 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.69140 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09396 + + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15075 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12310 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12308 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15076 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.93788 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.20263 + ---------------------------------------------------------------------------- + Root 3 b2g 0.294853728 a.u. 8.0234 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.69140 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09397 + + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15075 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15075 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.16815 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.93788 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.20263 + ---------------------------------------------------------------------------- + Root 4 b2g 0.407296498 a.u. 11.0831 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.84139 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19223 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.07579 + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.99460 + ---------------------------------------------------------------------------- + Root 5 b3g 0.407307630 a.u. 11.0834 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X 0.84150 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19228 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.07580 + Occ. 17 alpha b3u --- Virt. 22 alpha ag 0.99460 + ---------------------------------------------------------------------------- + Root 6 b1g 0.407318764 a.u. 11.0837 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.84161 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19234 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.07581 + Occ. 16 alpha b1u --- Virt. 22 alpha ag 0.99460 + + Target root = 1 + Target symmetry = none + Ground state energy = -2237.317048220310 + Excitation energy = 0.294826343545 + Excited state energy = -2237.022221876764 + + + Task times cpu: 24.1s wall: 24.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 290.4 + Time prior to 1st pass: 290.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.6064173775 -2.24D+03 1.31D-02 2.40D-02 291.2 + 3.02D-03 6.16D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2236.6267643203 -2.03D-02 2.57D-03 2.12D-03 291.9 + 1.58D-03 8.98D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.6279828503 -1.22D-03 1.39D-03 1.53D-04 292.6 + 1.02D-03 8.49D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.6281810339 -1.98D-04 1.87D-04 1.86D-06 293.3 + 2.94D-04 6.21D-06 + d= 0,ls=0.0,diis 5 -2236.6281873901 -6.36D-06 2.27D-05 6.48D-08 294.0 + 4.22D-05 1.20D-07 + d= 0,ls=0.0,diis 6 -2236.6281875039 -1.14D-07 2.22D-06 9.58D-10 294.8 + 5.41D-07 4.57D-11 + + + Total DFT energy = -2236.628187503941 + One electron energy = -3112.737312012706 + Coulomb energy = 960.333558299349 + Exchange-Corr. energy = -84.224433790584 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021191 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.036261D+01 Symmetry=b1u + MO Center= -3.6D-26, -3.9D-26, 1.6D-13, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992782 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.165295D+00 Symmetry=ag + MO Center= -1.5D-29, -1.8D-29, -2.6D-29, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164063 5 As s 2 -0.485518 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.019275D+00 Symmetry=b1u + MO Center= -5.4D-26, -5.8D-26, 1.5D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085528 5 As pz 8 0.434332 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.019274D+00 Symmetry=b3u + MO Center= 1.2D-14, -5.6D-26, -4.3D-26, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085528 5 As px 6 0.434332 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.019274D+00 Symmetry=b2u + MO Center= -1.1D-25, 2.4D-14, -8.9D-26, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085528 5 As py 7 0.434332 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.219454D+00 Symmetry=ag + MO Center= -5.7D-30, -1.2D-30, 1.6D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959419 5 As dzz 18 -0.702337 5 As dxx + 21 -0.257082 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.219454D+00 Symmetry=b2g + MO Center= -8.7D-26, 3.4D-39, -8.6D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720380 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219454D+00 Symmetry=b3g + MO Center= 4.2D-39, -9.4D-26, -8.5D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720380 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.219453D+00 Symmetry=b1g + MO Center= -1.0D-25, -1.1D-25, 6.0D-39, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720380 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.219453D+00 Symmetry=ag + MO Center= -5.2D-30, -6.6D-31, 5.3D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959415 5 As dyy 18 -0.702347 5 As dxx + 23 -0.257068 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.571638D-01 Symmetry=ag + MO Center= 1.3D-28, 1.2D-28, 1.4D-28, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.613248 5 As s 5 0.424395 5 As s + 3 -0.399587 5 As s + + Vector 16 Occ=1.000000D+00 E=-4.018867D-01 Symmetry=b1u + MO Center= -3.2D-25, -3.1D-25, -7.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.848863 5 As pz 11 -0.329272 5 As pz + 17 -0.276294 5 As pz + + Vector 17 Occ=1.000000D+00 E=-4.018774D-01 Symmetry=b3u + MO Center= -6.4D-15, -3.2D-25, -2.9D-25, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.848895 5 As px 9 -0.329280 5 As px + 15 -0.276258 5 As px + + Vector 18 Occ=1.000000D+00 E=-4.018681D-01 Symmetry=b2u + MO Center= -2.9D-25, -5.9D-15, -2.6D-25, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.848926 5 As py 10 -0.329288 5 As py + 16 -0.276222 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.713406D-01 Symmetry=b1u + MO Center= 2.8D-26, 2.7D-26, -5.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.289186 5 As pz 14 1.110035 5 As pz + 11 -0.300787 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.713740D-01 Symmetry=b3u + MO Center= -6.1D-15, 3.5D-26, 3.2D-26, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.289193 5 As px 12 1.110012 5 As px + 9 -0.300778 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.714074D-01 Symmetry=b2u + MO Center= 3.3D-26, -5.7D-15, 2.9D-26, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.289201 5 As py 13 1.109988 5 As py + 10 -0.300768 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.727348D-01 Symmetry=ag + MO Center= 7.7D-29, 9.5D-29, 8.0D-29, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209414 5 As s 4 -1.722964 5 As s + 24 -0.642341 5 As dxx 27 -0.642387 5 As dyy + 29 -0.642295 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.988139D-01 Symmetry=ag + MO Center= 4.0D-30, 2.5D-30, 2.2D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986658 5 As dzz 24 -0.722250 5 As dxx + 27 -0.264315 5 As dyy 23 -0.232020 5 As dzz + 18 0.169859 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.988153D-01 Symmetry=b2g + MO Center= -8.3D-41, -1.2D-41, -2.3D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769182 5 As dxz 20 -0.416054 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.988227D-01 Symmetry=b3g + MO Center= 8.6D-42, -1.3D-40, -1.4D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769182 5 As dyz 22 -0.416053 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.988302D-01 Symmetry=b1g + MO Center= -5.7D-41, -2.7D-40, -1.7D-41, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769182 5 As dxy 19 -0.416053 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.988316D-01 Symmetry=ag + MO Center= -6.5D-30, 4.6D-30, -4.5D-30, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986608 5 As dyy 24 -0.722281 5 As dxx + 29 -0.264420 5 As dzz 21 -0.232027 5 As dyy + 18 0.169847 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.384875D+00 Symmetry=ag + MO Center= 9.5D-27, -3.6D-27, 4.3D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.353388 5 As s 24 -1.807382 5 As dxx + 27 -1.807387 5 As dyy 29 -1.807377 5 As dzz + 4 0.850331 5 As s 3 -0.583746 5 As s + 2 0.187878 5 As s 18 -0.164588 5 As dxx + 21 -0.164587 5 As dyy 23 -0.164590 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.035251D+01 Symmetry=b2u + MO Center= 9.1D-26, -2.6D-13, 8.0D-26, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992747 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.148591D+00 Symmetry=ag + MO Center= 6.0D-12, 4.3D-12, 1.3D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161905 5 As s 2 -0.485733 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.996659D+00 Symmetry=b1u + MO Center= -1.2D-23, -1.5D-23, -2.0D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085443 5 As pz 8 0.434380 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.996658D+00 Symmetry=b3u + MO Center= -4.8D-12, 1.2D-24, -2.9D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085444 5 As px 6 0.434380 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.996657D+00 Symmetry=b2u + MO Center= 6.6D-25, -3.2D-12, -2.3D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085444 5 As py 7 0.434380 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.206992D+00 Symmetry=ag + MO Center= -1.8D-27, -6.3D-28, -1.9D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961574 5 As dzz 18 -0.703910 5 As dxx + 21 -0.257664 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.206991D+00 Symmetry=b2g + MO Center= 2.4D-23, 1.7D-35, -2.7D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724241 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.206991D+00 Symmetry=b3g + MO Center= 3.5D-35, 3.4D-23, -3.8D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724242 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.206990D+00 Symmetry=b1g + MO Center= -1.9D-23, -1.9D-23, -5.5D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724242 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.206990D+00 Symmetry=ag + MO Center= -1.5D-28, 4.5D-28, 9.5D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961568 5 As dyy 18 -0.703927 5 As dxx + 23 -0.257640 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.228116D-01 Symmetry=ag + MO Center= -6.7D-10, -5.5D-10, 5.7D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.590148 5 As s 5 0.502713 5 As s + 3 -0.414277 5 As s + + Vector 16 Occ=0.000000D+00 E=-2.101395D-02 Symmetry=b1u + MO Center= 1.0D-19, 1.0D-19, -6.0D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.630749 5 As pz 14 -0.498995 5 As pz + 11 0.230180 5 As pz + + Vector 17 Occ=0.000000D+00 E=-2.099302D-02 Symmetry=b3u + MO Center= 6.9D-10, 9.4D-20, -1.1D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.630699 5 As px 12 -0.499052 5 As px + 9 0.230197 5 As px + + Vector 18 Occ=0.000000D+00 E=-2.097209D-02 Symmetry=b2u + MO Center= 8.1D-20, 5.8D-10, -9.6D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.630648 5 As py 13 -0.499109 5 As py + 10 0.230213 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.833267D-01 Symmetry=ag + MO Center= 5.6D-09, 5.1D-09, -5.6D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.282125 5 As s 4 -1.711409 5 As s + 24 -0.686134 5 As dxx 27 -0.686160 5 As dyy + 29 -0.686109 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.218896D-01 Symmetry=b1u + MO Center= -2.8D-19, -2.8D-19, 5.6D-09, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.305280 5 As pz 17 1.157799 5 As pz + 11 -0.382217 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.219178D-01 Symmetry=b3u + MO Center= -5.7D-09, -2.3D-19, 2.8D-19, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.305258 5 As px 15 1.157826 5 As px + 9 -0.382207 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.219461D-01 Symmetry=b2u + MO Center= -2.1D-19, -5.2D-09, 2.6D-19, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.305237 5 As py 16 1.157854 5 As py + 10 -0.382197 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.954441D-01 Symmetry=ag + MO Center= -1.6D-26, -9.5D-27, 1.5D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986888 5 As dzz 24 -0.722423 5 As dxx + 27 -0.264399 5 As dyy 23 -0.222928 5 As dzz + 18 0.163200 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.954456D-01 Symmetry=b2g + MO Center= 2.6D-34, -3.3D-36, 2.0D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769604 5 As dxz 20 -0.399747 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.954534D-01 Symmetry=b3g + MO Center= 2.8D-36, 4.6D-34, -1.7D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769604 5 As dyz 22 -0.399747 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.954612D-01 Symmetry=b1g + MO Center= -1.5D-35, -2.2D-36, -5.1D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769604 5 As dxy 19 -0.399746 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.954627D-01 Symmetry=ag + MO Center= -5.8D-26, 5.9D-26, 1.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986849 5 As dyy 24 -0.722453 5 As dxx + 29 -0.264462 5 As dzz 21 -0.222932 5 As dyy + 18 0.163192 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.402114D+00 Symmetry=ag + MO Center= -9.0D-25, -2.6D-24, 7.3D-24, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.273225 5 As s 24 -1.793288 5 As dxx + 27 -1.793293 5 As dyy 29 -1.793282 5 As dzz + 4 0.890679 5 As s 3 -0.567201 5 As s + 2 0.191280 5 As s 18 -0.169369 5 As dxx + 21 -0.169367 5 As dyy 23 -0.169370 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.959 0.959 0.959 0.959 0.959 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.959 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.408965 -10.249510 -3.159456 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.408763 -10.249345 -3.159418 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.409167 -10.249675 -3.159493 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.623 -0.021 16.376 + 2 2 15 17 b3g -0.623 -0.021 16.376 + 3 2 15 18 b2g -0.623 -0.021 16.377 + 4 1 18 19 b3u -0.402 0.271 18.319 + 5 1 17 19 b2u -0.402 0.271 18.319 + 6 1 16 19 au -0.402 0.271 18.319 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.2 + 2 12 0 0.53E-01 0.40E-01 2.5 + 3 18 0 0.59E-01 0.47E-02 2.5 + 4 24 0 0.21E-01 0.31E-02 2.5 + 5 30 0 0.11E+00 0.43E-02 2.5 + 6 36 0 0.22E-01 0.41E-02 2.5 + 7 42 3 0.22E-02 0.11E-03 2.5 + 8 45 6 0.44E-04 0.15E-06 2.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.628187503941 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296576514 a.u. 8.0703 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.70153 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09731 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.05060 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16727 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.14998 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.14998 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93700 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.20744 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296590382 a.u. 8.0706 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.70152 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09731 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.05060 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.14998 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12247 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12245 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.14998 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.93700 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.20743 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296604248 a.u. 8.0710 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.70152 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09731 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05060 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.14998 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.14998 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16729 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93700 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.20742 + ---------------------------------------------------------------------------- + Root 4 b2g 0.406922518 a.u. 11.0729 eV + = 3.7636 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.83835 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19067 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.07542 + Occ. 18 alpha b2u --- Virt. 22 alpha ag -0.99444 + ---------------------------------------------------------------------------- + Root 5 b3g 0.406933672 a.u. 11.0732 eV + = 3.7636 + ---------------------------------------------------------------------------- + Transition Moments X -0.83846 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19072 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.07543 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.99444 + ---------------------------------------------------------------------------- + Root 6 b1g 0.406944827 a.u. 11.0735 eV + = 3.7636 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.83856 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19077 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.07544 + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99444 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.628187503941 + Excitation energy = 0.296576513646 + Excited state energy = -2236.331610990296 + + + Task times cpu: 24.6s wall: 24.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 315.0 + Time prior to 1st pass: 315.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.6065628404 -2.24D+03 1.31D-02 2.41D-02 315.8 + 3.01D-03 6.16D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2236.6269232363 -2.04D-02 2.57D-03 2.12D-03 316.5 + 1.59D-03 8.99D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.6281433794 -1.22D-03 1.39D-03 1.53D-04 317.3 + 1.02D-03 8.49D-05 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.6283416528 -1.98D-04 1.87D-04 1.85D-06 318.0 + 2.93D-04 6.19D-06 + d= 0,ls=0.0,diis 5 -2236.6283479843 -6.33D-06 2.26D-05 6.46D-08 318.8 + 4.20D-05 1.19D-07 + d= 0,ls=0.0,diis 6 -2236.6283480975 -1.13D-07 2.22D-06 9.55D-10 319.5 + 5.40D-07 4.54D-11 + + + Total DFT energy = -2236.628348097529 + One electron energy = -3112.737933312173 + Coulomb energy = 960.334212835591 + Exchange-Corr. energy = -84.224627620946 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021189 + + Total iterative time = 4.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.036259D+01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992782 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.165278D+00 Symmetry=ag + MO Center= 5.7D-12, 1.1D-11, -6.5D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164062 5 As s 2 -0.485518 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.019258D+00 Symmetry=b1u + MO Center= 3.1D-23, 3.0D-23, 6.2D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085527 5 As pz 8 0.434332 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.019258D+00 Symmetry=b3u + MO Center= -5.2D-12, 1.6D-24, -2.5D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085527 5 As px 6 0.434332 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.019258D+00 Symmetry=b2u + MO Center= 3.1D-24, -1.0D-11, -5.1D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085527 5 As py 7 0.434332 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.219442D+00 Symmetry=ag + MO Center= -5.2D-29, -1.1D-29, -9.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959418 5 As dzz 18 -0.702336 5 As dxx + 21 -0.257082 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.219441D+00 Symmetry=b2g + MO Center= 1.4D-23, 1.7D-35, -1.5D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720377 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219441D+00 Symmetry=b3g + MO Center= 1.4D-35, 1.3D-23, -1.7D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720377 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.219440D+00 Symmetry=b1g + MO Center= -1.4D-24, -1.2D-24, -5.1D-38, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720377 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.219440D+00 Symmetry=ag + MO Center= -4.8D-28, 1.8D-27, 2.5D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959414 5 As dyy 18 -0.702346 5 As dxx + 23 -0.257068 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.572327D-01 Symmetry=ag + MO Center= -2.5D-10, -1.8D-10, 1.9D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.613265 5 As s 5 0.424330 5 As s + 3 -0.399572 5 As s + + Vector 16 Occ=1.000000D+00 E=-4.019527D-01 Symmetry=b1u + MO Center= 1.5D-20, 1.4D-20, -1.8D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.848906 5 As pz 11 -0.329285 5 As pz + 17 -0.276244 5 As pz + + Vector 17 Occ=1.000000D+00 E=-4.019435D-01 Symmetry=b3u + MO Center= 2.5D-10, 1.7D-20, -2.0D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.848937 5 As px 9 -0.329293 5 As px + 15 -0.276208 5 As px + + Vector 18 Occ=1.000000D+00 E=-4.019342D-01 Symmetry=b2u + MO Center= 1.2D-20, 1.7D-10, -1.3D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.848969 5 As py 10 -0.329301 5 As py + 16 -0.276172 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.713106D-01 Symmetry=b1u + MO Center= 1.7D-21, 1.5D-21, -7.2D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.289196 5 As pz 14 1.110003 5 As pz + 11 -0.300775 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.713440D-01 Symmetry=b3u + MO Center= 5.7D-12, 1.1D-21, -1.3D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.289204 5 As px 12 1.109979 5 As px + 9 -0.300766 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.713774D-01 Symmetry=b2u + MO Center= 1.2D-21, 6.1D-12, -1.3D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.289212 5 As py 13 1.109955 5 As py + 10 -0.300757 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.727021D-01 Symmetry=ag + MO Center= -2.9D-26, 1.7D-25, -1.5D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209397 5 As s 4 -1.722965 5 As s + 24 -0.642329 5 As dxx 27 -0.642375 5 As dyy + 29 -0.642283 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.987471D-01 Symmetry=ag + MO Center= -7.8D-27, -6.8D-28, 3.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986658 5 As dzz 24 -0.722250 5 As dxx + 27 -0.264315 5 As dyy 23 -0.232026 5 As dzz + 18 0.169864 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.987485D-01 Symmetry=b2g + MO Center= 8.5D-36, 8.5D-38, -1.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769182 5 As dxz 20 -0.416064 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.987559D-01 Symmetry=b3g + MO Center= 9.3D-38, 5.6D-36, -2.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769182 5 As dyz 22 -0.416064 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.987634D-01 Symmetry=b1g + MO Center= 3.0D-36, 1.0D-35, 1.6D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769182 5 As dxy 19 -0.416063 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.987648D-01 Symmetry=ag + MO Center= 1.1D-26, -2.7D-26, -1.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986608 5 As dyy 24 -0.722281 5 As dxx + 29 -0.264420 5 As dzz 21 -0.232033 5 As dyy + 18 0.169851 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.384837D+00 Symmetry=ag + MO Center= -1.2D-25, 8.0D-27, 2.2D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.353411 5 As s 24 -1.807386 5 As dxx + 27 -1.807391 5 As dyy 29 -1.807380 5 As dzz + 4 0.850327 5 As s 3 -0.583751 5 As s + 2 0.187878 5 As s 18 -0.164589 5 As dxx + 21 -0.164587 5 As dyy 23 -0.164590 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.035249D+01 Symmetry=b2u + MO Center= 2.0D-25, -5.7D-13, 1.8D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992747 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.148569D+00 Symmetry=ag + MO Center= 4.7D-12, 1.0D-11, -5.1D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161906 5 As s 2 -0.485733 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.996636D+00 Symmetry=b1u + MO Center= 2.3D-23, 2.9D-23, 4.3D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085444 5 As pz 8 0.434381 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.996635D+00 Symmetry=b3u + MO Center= -3.5D-12, -1.1D-24, -1.9D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085444 5 As px 6 0.434381 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.996634D+00 Symmetry=b2u + MO Center= -2.7D-24, -8.9D-12, -6.0D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085444 5 As py 7 0.434381 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.206964D+00 Symmetry=ag + MO Center= 4.9D-28, 3.6D-28, 9.2D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961575 5 As dzz 18 -0.703911 5 As dxx + 21 -0.257664 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.206964D+00 Symmetry=b2g + MO Center= 1.9D-23, 1.1D-35, -2.1D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724244 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.206963D+00 Symmetry=b3g + MO Center= 2.7D-35, 3.0D-23, -3.3D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724244 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.206962D+00 Symmetry=b1g + MO Center= -2.4D-23, -2.3D-23, -9.2D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724244 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.206962D+00 Symmetry=ag + MO Center= -7.8D-28, 1.5D-27, 2.3D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961569 5 As dyy 18 -0.703928 5 As dxx + 23 -0.257641 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.227070D-01 Symmetry=ag + MO Center= -5.3D-10, -6.7D-10, 6.8D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.590029 5 As s 5 0.502964 5 As s + 3 -0.414305 5 As s + + Vector 16 Occ=0.000000D+00 E=-2.097838D-02 Symmetry=b1u + MO Center= 1.2D-19, 1.2D-19, -7.1D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.631004 5 As pz 14 -0.498707 5 As pz + 11 0.230095 5 As pz + + Vector 17 Occ=0.000000D+00 E=-2.095745D-02 Symmetry=b3u + MO Center= 5.6D-10, 7.8D-20, -9.3D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.630954 5 As px 12 -0.498764 5 As px + 9 0.230111 5 As px + + Vector 18 Occ=0.000000D+00 E=-2.093651D-02 Symmetry=b2u + MO Center= 9.3D-20, 6.8D-10, -1.2D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.630904 5 As py 13 -0.498821 5 As py + 10 0.230128 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.832985D-01 Symmetry=ag + MO Center= 5.0D-25, 7.4D-25, -4.3D-27, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.282235 5 As s 4 -1.711404 5 As s + 24 -0.686215 5 As dxx 27 -0.686241 5 As dyy + 29 -0.686190 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.219187D-01 Symmetry=b1u + MO Center= -4.1D-21, -4.3D-21, 2.5D-11, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.305390 5 As pz 17 1.157660 5 As pz + 11 -0.382267 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.219469D-01 Symmetry=b3u + MO Center= -2.6D-11, -3.3D-21, 3.9D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.305368 5 As px 15 1.157687 5 As px + 9 -0.382256 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.219752D-01 Symmetry=b2u + MO Center= -2.5D-21, -1.8D-11, 3.1D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.305346 5 As py 16 1.157715 5 As py + 10 -0.382246 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.955298D-01 Symmetry=ag + MO Center= -2.6D-26, -8.4D-27, 1.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986888 5 As dzz 24 -0.722423 5 As dxx + 27 -0.264399 5 As dyy 23 -0.222922 5 As dzz + 18 0.163196 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.955312D-01 Symmetry=b2g + MO Center= -2.6D-35, -1.2D-36, -6.0D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769604 5 As dxz 20 -0.399738 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.955391D-01 Symmetry=b3g + MO Center= -2.0D-36, -1.4D-35, -5.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769604 5 As dyz 22 -0.399737 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.955469D-01 Symmetry=b1g + MO Center= 2.9D-35, -2.5D-36, 1.0D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769604 5 As dxy 19 -0.399737 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.955483D-01 Symmetry=ag + MO Center= -1.9D-26, 5.6D-26, 9.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986849 5 As dyy 24 -0.722453 5 As dxx + 29 -0.264462 5 As dzz 21 -0.222927 5 As dyy + 18 0.163188 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.402150D+00 Symmetry=ag + MO Center= 1.9D-25, 1.5D-25, -2.2D-25, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.273086 5 As s 24 -1.793262 5 As dxx + 27 -1.793268 5 As dyy 29 -1.793257 5 As dzz + 4 0.890757 5 As s 3 -0.567169 5 As s + 2 0.191287 5 As s 18 -0.169379 5 As dxx + 21 -0.169378 5 As dyy 23 -0.169381 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.959 0.959 0.959 0.959 0.959 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.959 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.408636 -10.249022 -3.159613 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.408433 -10.248857 -3.159576 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.408838 -10.249187 -3.159650 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.623 -0.021 16.374 + 2 2 15 17 b3g -0.623 -0.021 16.374 + 3 2 15 18 b2g -0.623 -0.021 16.375 + 4 1 18 19 b3u -0.402 0.271 18.320 + 5 1 17 19 b2u -0.402 0.271 18.320 + 6 1 16 19 au -0.402 0.271 18.320 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.3 + 2 12 0 0.53E-01 0.40E-01 2.6 + 3 18 0 0.59E-01 0.47E-02 2.6 + 4 24 0 0.21E-01 0.31E-02 2.6 + 5 30 0 0.11E+00 0.43E-02 2.6 + 6 36 0 0.22E-01 0.41E-02 2.6 + 7 42 3 0.22E-02 0.10E-03 2.6 + 8 45 6 0.44E-04 0.15E-06 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.628348097529 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296666621 a.u. 8.0727 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.70187 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09743 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.05065 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16726 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.14997 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.14998 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93693 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.20768 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296680492 a.u. 8.0731 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.70186 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09743 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.05064 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.14997 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12246 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12245 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.14998 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.93693 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.20767 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296694362 a.u. 8.0735 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.70185 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09743 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05064 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.14997 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.14998 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16729 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93693 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.20766 + ---------------------------------------------------------------------------- + Root 4 b2g 0.406961541 a.u. 11.0740 eV + = 3.7636 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.83812 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19058 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.07540 + Occ. 18 alpha b2u --- Virt. 22 alpha ag -0.99443 + ---------------------------------------------------------------------------- + Root 5 b3g 0.406972693 a.u. 11.0743 eV + = 3.7636 + ---------------------------------------------------------------------------- + Transition Moments X 0.83823 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19063 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.07541 + Occ. 17 alpha b3u --- Virt. 22 alpha ag 0.99443 + ---------------------------------------------------------------------------- + Root 6 b1g 0.406983845 a.u. 11.0746 eV + = 3.7636 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.83834 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19069 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.07542 + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99443 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.628348097529 + Excitation energy = 0.296666620804 + Excited state energy = -2236.331681476725 + + + Task times cpu: 25.2s wall: 25.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 340.2 + Time prior to 1st pass: 340.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.6074143640 -2.24D+03 1.32D-02 2.41D-02 341.0 + 3.00D-03 6.19D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2236.6278379434 -2.04D-02 2.58D-03 2.13D-03 341.7 + 1.60D-03 9.03D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.6290658651 -1.23D-03 1.39D-03 1.53D-04 342.4 + 1.02D-03 8.50D-05 + d= 0,ls=0.0,diis 4 -2236.6292640235 -1.98D-04 1.84D-04 1.82D-06 343.1 + 2.85D-04 6.04D-06 + d= 0,ls=0.0,diis 5 -2236.6292701438 -6.12D-06 2.21D-05 6.29D-08 343.9 + 4.04D-05 1.15D-07 + d= 0,ls=0.0,diis 6 -2236.6292702519 -1.08D-07 2.19D-06 9.28D-10 344.6 + 5.37D-07 4.32D-11 + + + Total DFT energy = -2236.629270251916 + One electron energy = -3112.740121659765 + Coulomb energy = 960.336536350808 + Exchange-Corr. energy = -84.225684942960 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021182 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.036250D+01 Symmetry=b1u + MO Center= 9.2D-27, 9.9D-27, -4.2D-14, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992782 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.165216D+00 Symmetry=ag + MO Center= 1.5D-12, -3.7D-13, 5.0D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164056 5 As s 2 -0.485517 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.019204D+00 Symmetry=b1u + MO Center= -1.9D-23, -2.0D-23, -5.2D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085524 5 As pz 8 0.434331 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.019204D+00 Symmetry=b3u + MO Center= -1.1D-12, -8.9D-25, -4.1D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085524 5 As px 6 0.434331 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.019204D+00 Symmetry=b2u + MO Center= 5.3D-25, 9.1D-13, 3.3D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085524 5 As py 7 0.434331 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.219405D+00 Symmetry=ag + MO Center= -1.7D-28, -9.8D-29, 4.6D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959411 5 As dzz 18 -0.702331 5 As dxx + 21 -0.257080 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.219405D+00 Symmetry=b2g + MO Center= 8.2D-24, 7.0D-36, -1.0D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720365 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219404D+00 Symmetry=b3g + MO Center= 6.7D-36, 8.9D-24, -1.2D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720365 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.219403D+00 Symmetry=b1g + MO Center= -5.7D-24, -5.1D-24, -5.4D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720365 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.219403D+00 Symmetry=ag + MO Center= 3.9D-28, -2.6D-28, 6.2D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959407 5 As dyy 18 -0.702341 5 As dxx + 23 -0.257066 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.576007D-01 Symmetry=ag + MO Center= -3.3D-10, -4.0D-10, 4.1D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.613307 5 As s 5 0.424042 5 As s + 3 -0.399499 5 As s + + Vector 16 Occ=1.000000D+00 E=-4.023171D-01 Symmetry=b1u + MO Center= 4.4D-20, 4.5D-20, -4.0D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.849092 5 As pz 11 -0.329342 5 As pz + 17 -0.276028 5 As pz + + Vector 17 Occ=1.000000D+00 E=-4.023078D-01 Symmetry=b3u + MO Center= 3.3D-10, 3.0D-20, -3.6D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.849123 5 As px 9 -0.329350 5 As px + 15 -0.275992 5 As px + + Vector 18 Occ=1.000000D+00 E=-4.022985D-01 Symmetry=b2u + MO Center= 3.6D-20, 3.9D-10, -4.4D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.849154 5 As py 10 -0.329359 5 As py + 16 -0.275956 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.711319D-01 Symmetry=b1u + MO Center= 2.6D-21, 2.6D-21, -7.9D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.289243 5 As pz 14 1.109861 5 As pz + 11 -0.300725 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.711653D-01 Symmetry=b3u + MO Center= 6.5D-12, 1.8D-21, -2.1D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.289250 5 As px 12 1.109837 5 As px + 9 -0.300716 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.711988D-01 Symmetry=b2u + MO Center= 1.8D-21, 6.5D-12, -2.2D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.289258 5 As py 13 1.109813 5 As py + 10 -0.300706 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.724917D-01 Symmetry=ag + MO Center= -1.6D-25, -3.7D-25, 2.4D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209314 5 As s 4 -1.722982 5 As s + 24 -0.642271 5 As dxx 27 -0.642318 5 As dyy + 29 -0.642225 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.983713D-01 Symmetry=ag + MO Center= 2.8D-26, 2.6D-26, 9.9D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986657 5 As dzz 24 -0.722249 5 As dxx + 27 -0.264315 5 As dyy 23 -0.232054 5 As dzz + 18 0.169884 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.983726D-01 Symmetry=b2g + MO Center= 8.3D-36, -2.4D-38, -1.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769180 5 As dxz 20 -0.416115 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.983801D-01 Symmetry=b3g + MO Center= 1.2D-37, -5.8D-36, -2.6D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769180 5 As dyz 22 -0.416114 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.983876D-01 Symmetry=b1g + MO Center= 8.6D-36, 2.2D-38, -1.0D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769180 5 As dxy 19 -0.416114 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.983890D-01 Symmetry=ag + MO Center= 7.4D-27, 4.8D-26, -6.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986607 5 As dyy 24 -0.722280 5 As dxx + 29 -0.264419 5 As dzz 21 -0.232061 5 As dyy + 18 0.169872 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.384615D+00 Symmetry=ag + MO Center= -6.0D-27, -1.8D-25, 1.6D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.353519 5 As s 24 -1.807402 5 As dxx + 27 -1.807407 5 As dyy 29 -1.807397 5 As dzz + 4 0.850314 5 As s 3 -0.583772 5 As s + 2 0.187884 5 As s 18 -0.164592 5 As dxx + 21 -0.164591 5 As dyy 23 -0.164594 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.035240D+01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992747 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.148490D+00 Symmetry=ag + MO Center= 1.9D-13, -5.6D-13, 6.0D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161910 5 As s 2 -0.485735 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.996556D+00 Symmetry=b1u + MO Center= -4.1D-23, -4.5D-23, -6.7D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085448 5 As pz 8 0.434382 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.996555D+00 Symmetry=b3u + MO Center= 8.8D-13, -3.6D-25, 5.3D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085448 5 As px 6 0.434382 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.996554D+00 Symmetry=b2u + MO Center= -6.8D-25, 1.7D-12, 1.1D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085449 5 As py 7 0.434382 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.206860D+00 Symmetry=ag + MO Center= 6.7D-28, 2.1D-28, 5.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961582 5 As dzz 18 -0.703916 5 As dxx + 21 -0.257666 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.206859D+00 Symmetry=b2g + MO Center= 2.6D-23, 1.9D-35, -2.7D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724256 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.206859D+00 Symmetry=b3g + MO Center= 2.3D-35, 2.9D-23, -3.2D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724256 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.206858D+00 Symmetry=b1g + MO Center= -1.7D-23, -1.7D-23, -4.9D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724256 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.206858D+00 Symmetry=ag + MO Center= 1.3D-27, -1.9D-27, -3.8D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961576 5 As dyy 18 -0.703933 5 As dxx + 23 -0.257642 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.221780D-01 Symmetry=ag + MO Center= 1.6D-27, 1.8D-27, -1.8D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589369 5 As s 5 0.504576 5 As s + 3 -0.414468 5 As s + + Vector 16 Occ=0.000000D+00 E=-2.105412D-02 Symmetry=b1u + MO Center= 1.2D-20, 1.3D-20, 3.7D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.633799 5 As pz 14 -0.495553 5 As pz + 11 0.229165 5 As pz + + Vector 17 Occ=0.000000D+00 E=-2.103311D-02 Symmetry=b3u + MO Center= -3.3D-12, 9.2D-21, -1.1D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.633748 5 As px 12 -0.495610 5 As px + 9 0.229182 5 As px + + Vector 18 Occ=0.000000D+00 E=-2.101209D-02 Symmetry=b2u + MO Center= 9.5D-21, -3.5D-12, -1.2D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.633698 5 As py 13 -0.495667 5 As py + 10 0.229198 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.828890D-01 Symmetry=ag + MO Center= 4.4D-09, 3.8D-09, -4.3D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.283369 5 As s 4 -1.711207 5 As s + 24 -0.686965 5 As dxx 27 -0.686991 5 As dyy + 29 -0.686940 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.213303D-01 Symmetry=b1u + MO Center= -2.4D-19, -2.4D-19, 4.3D-09, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.306591 5 As pz 17 1.156132 5 As pz + 11 -0.382813 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.213585D-01 Symmetry=b3u + MO Center= -4.4D-09, -2.1D-19, 2.5D-19, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.306569 5 As px 15 1.156160 5 As px + 9 -0.382803 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.213867D-01 Symmetry=b2u + MO Center= -1.8D-19, -3.8D-09, 2.1D-19, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.306547 5 As py 16 1.156188 5 As py + 10 -0.382793 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.959903D-01 Symmetry=ag + MO Center= -2.2D-26, -2.6D-26, 6.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986888 5 As dzz 24 -0.722424 5 As dxx + 27 -0.264399 5 As dyy 23 -0.222893 5 As dzz + 18 0.163175 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.959917D-01 Symmetry=b2g + MO Center= 3.5D-34, -1.0D-36, 4.8D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769605 5 As dxz 20 -0.399686 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.959996D-01 Symmetry=b3g + MO Center= 1.2D-35, 3.2D-34, -4.2D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769605 5 As dyz 22 -0.399685 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.960074D-01 Symmetry=b1g + MO Center= 7.7D-36, -6.7D-34, -9.0D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769605 5 As dxy 19 -0.399685 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.960088D-01 Symmetry=ag + MO Center= 7.0D-26, -1.6D-25, -1.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986850 5 As dyy 24 -0.722453 5 As dxx + 29 -0.264462 5 As dzz 21 -0.222898 5 As dyy + 18 0.163167 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.402176D+00 Symmetry=ag + MO Center= 7.9D-24, -1.9D-26, -6.5D-25, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.271791 5 As s 24 -1.793026 5 As dxx + 27 -1.793031 5 As dyy 29 -1.793020 5 As dzz + 4 0.891465 5 As s 3 -0.566874 5 As s + 2 0.191348 5 As s 18 -0.169474 5 As dxx + 21 -0.169473 5 As dyy 23 -0.169475 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.958 0.958 0.958 0.958 0.958 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.958 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.407480 -10.246944 -3.160537 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.407279 -10.246779 -3.160499 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.407682 -10.247109 -3.160574 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.622 -0.021 16.357 + 2 2 15 17 b3g -0.622 -0.021 16.358 + 3 2 15 18 b2g -0.622 -0.021 16.359 + 4 1 18 19 b3u -0.402 0.271 18.325 + 5 1 17 19 b2u -0.402 0.271 18.325 + 6 1 16 19 au -0.402 0.271 18.325 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.3 + 2 12 0 0.53E-01 0.41E-01 2.5 + 3 18 0 0.59E-01 0.47E-02 2.5 + 4 24 0 0.21E-01 0.31E-02 2.5 + 5 30 0 0.11E+00 0.46E-02 2.6 + 6 36 0 0.21E-01 0.38E-02 2.6 + 7 42 3 0.22E-02 0.98E-04 2.6 + 8 45 6 0.43E-04 0.15E-06 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.629270251916 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.297260130 a.u. 8.0889 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.70419 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09827 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.05094 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16721 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.14992 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.14993 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93632 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.21009 + ---------------------------------------------------------------------------- + Root 2 b3g 0.297274023 a.u. 8.0892 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.70418 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09827 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.05094 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.14992 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12242 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12240 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.14993 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.93632 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.21008 + ---------------------------------------------------------------------------- + Root 3 b2g 0.297287914 a.u. 8.0896 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.70417 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09828 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05094 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.14992 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.14993 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16723 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93632 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.21007 + ---------------------------------------------------------------------------- + Root 4 b2g 0.407176833 a.u. 11.0799 eV + = 3.7634 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.83672 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19004 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.07522 + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.99438 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.05089 + ---------------------------------------------------------------------------- + Root 5 b3g 0.407187972 a.u. 11.0802 eV + = 3.7634 + ---------------------------------------------------------------------------- + Transition Moments X 0.83683 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19010 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.07523 + Occ. 17 alpha b3u --- Virt. 22 alpha ag 0.99438 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.05086 + ---------------------------------------------------------------------------- + Root 6 b1g 0.407199112 a.u. 11.0805 eV + = 3.7634 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.83693 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19015 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.07524 + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99438 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.05083 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.629270251916 + Excitation energy = 0.297260130333 + Excited state energy = -2236.332010121583 + + + Task times cpu: 25.0s wall: 25.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 365.2 + Time prior to 1st pass: 365.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.6067261519 -2.24D+03 1.31D-02 2.41D-02 365.9 + 3.01D-03 6.17D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2236.6271043457 -2.04D-02 2.57D-03 2.12D-03 366.7 + 1.59D-03 9.00D-04 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.6283267529 -1.22D-03 1.39D-03 1.53D-04 367.4 + 1.02D-03 8.51D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.6285252239 -1.98D-04 1.86D-04 1.85D-06 368.1 + 2.92D-04 6.18D-06 + d= 0,ls=0.0,diis 5 -2236.6285315290 -6.31D-06 2.26D-05 6.45D-08 368.9 + 4.17D-05 1.19D-07 + d= 0,ls=0.0,diis 6 -2236.6285316414 -1.12D-07 2.21D-06 9.51D-10 369.6 + 5.38D-07 4.50D-11 + + + Total DFT energy = -2236.628531641445 + One electron energy = -3112.738805584343 + Coulomb energy = 960.335130864221 + Exchange-Corr. energy = -84.224856921324 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021186 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.036256D+01 Symmetry=b1u + MO Center= -4.3D-26, -4.8D-26, 1.9D-13, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992782 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.165252D+00 Symmetry=ag + MO Center= 5.5D-12, 4.5D-12, 5.0D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164061 5 As s 2 -0.485518 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.019235D+00 Symmetry=b1u + MO Center= -4.0D-24, -4.0D-24, -7.9D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085526 5 As pz 8 0.434332 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.019235D+00 Symmetry=b3u + MO Center= -5.0D-12, 1.5D-24, -2.4D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085527 5 As px 6 0.434332 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.019234D+00 Symmetry=b2u + MO Center= 1.1D-24, -3.8D-12, -1.9D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085527 5 As py 7 0.434332 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.219422D+00 Symmetry=ag + MO Center= -1.1D-27, -4.6D-28, -1.1D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959416 5 As dzz 18 -0.702335 5 As dxx + 21 -0.257081 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.219422D+00 Symmetry=b2g + MO Center= 1.4D-23, 1.7D-35, -1.6D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720374 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219422D+00 Symmetry=b3g + MO Center= 1.5D-35, 1.3D-23, -1.7D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720374 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.219421D+00 Symmetry=b1g + MO Center= -1.4D-24, -1.3D-24, -3.5D-38, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720374 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.219421D+00 Symmetry=ag + MO Center= 9.2D-28, -1.0D-27, -1.8D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959412 5 As dyy 18 -0.702345 5 As dxx + 23 -0.257067 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.573131D-01 Symmetry=ag + MO Center= -1.9D-27, -2.2D-27, 2.1D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.613291 5 As s 5 0.424242 5 As s + 3 -0.399554 5 As s + + Vector 16 Occ=1.000000D+00 E=-4.020278D-01 Symmetry=b1u + MO Center= 1.2D-21, 1.2D-21, 1.6D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.848965 5 As pz 11 -0.329303 5 As pz + 17 -0.276176 5 As pz + + Vector 17 Occ=1.000000D+00 E=-4.020185D-01 Symmetry=b3u + MO Center= -1.5D-12, 9.4D-22, -1.2D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.848997 5 As px 9 -0.329311 5 As px + 15 -0.276139 5 As px + + Vector 18 Occ=1.000000D+00 E=-4.020092D-01 Symmetry=b2u + MO Center= 1.0D-21, -1.6D-12, -1.3D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.849028 5 As py 10 -0.329319 5 As py + 16 -0.276103 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.712815D-01 Symmetry=b1u + MO Center= 1.3D-22, 1.3D-22, -1.3D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.289211 5 As pz 14 1.109958 5 As pz + 11 -0.300759 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.713149D-01 Symmetry=b3u + MO Center= 9.9D-13, 8.3D-23, -1.0D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.289219 5 As px 12 1.109934 5 As px + 9 -0.300750 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.713483D-01 Symmetry=b2u + MO Center= 8.4D-23, 1.0D-12, -1.1D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.289227 5 As py 13 1.109910 5 As py + 10 -0.300740 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.726712D-01 Symmetry=ag + MO Center= -1.2D-26, -1.1D-26, 4.2D-27, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209374 5 As s 4 -1.722965 5 As s + 24 -0.642311 5 As dxx 27 -0.642358 5 As dyy + 29 -0.642265 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.986724D-01 Symmetry=ag + MO Center= 4.9D-28, 1.2D-28, 3.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986658 5 As dzz 24 -0.722250 5 As dxx + 27 -0.264315 5 As dyy 23 -0.232033 5 As dzz + 18 0.169869 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.986737D-01 Symmetry=b2g + MO Center= -9.0D-37, 3.0D-39, 3.6D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769181 5 As dxz 20 -0.416077 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.986812D-01 Symmetry=b3g + MO Center= 5.5D-39, -3.4D-37, 1.8D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769181 5 As dyz 22 -0.416076 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.986887D-01 Symmetry=b1g + MO Center= -5.4D-37, -6.2D-37, 4.4D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769181 5 As dxy 19 -0.416076 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.986900D-01 Symmetry=ag + MO Center= 9.2D-28, -1.0D-27, 2.9D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986607 5 As dyy 24 -0.722281 5 As dxx + 29 -0.264420 5 As dzz 21 -0.232040 5 As dyy + 18 0.169856 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.384797D+00 Symmetry=ag + MO Center= -5.0D-27, 2.2D-26, 4.3D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.353442 5 As s 24 -1.807390 5 As dxx + 27 -1.807396 5 As dyy 29 -1.807385 5 As dzz + 4 0.850318 5 As s 3 -0.583757 5 As s + 2 0.187879 5 As s 18 -0.164588 5 As dxx + 21 -0.164587 5 As dyy 23 -0.164590 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.035246D+01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992747 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.148538D+00 Symmetry=ag + MO Center= 4.1D-12, 4.4D-12, 1.0D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161907 5 As s 2 -0.485734 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.996605D+00 Symmetry=b1u + MO Center= -1.0D-23, -1.2D-23, -1.8D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085445 5 As pz 8 0.434381 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.996604D+00 Symmetry=b3u + MO Center= -3.0D-12, 1.9D-25, -1.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085445 5 As px 6 0.434381 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.996603D+00 Symmetry=b2u + MO Center= 2.2D-25, -3.3D-12, -2.3D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085445 5 As py 7 0.434381 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.206927D+00 Symmetry=ag + MO Center= -1.8D-27, -7.6D-28, -2.0D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961577 5 As dzz 18 -0.703912 5 As dxx + 21 -0.257665 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.206927D+00 Symmetry=b2g + MO Center= 2.2D-23, 1.4D-35, -2.4D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724246 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.206926D+00 Symmetry=b3g + MO Center= 3.1D-35, 3.2D-23, -3.6D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724246 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.206925D+00 Symmetry=b1g + MO Center= -2.0D-23, -2.0D-23, -6.6D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724247 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.206925D+00 Symmetry=ag + MO Center= 2.0D-28, -1.7D-28, 5.6D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961570 5 As dyy 18 -0.703929 5 As dxx + 23 -0.257641 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.225827D-01 Symmetry=ag + MO Center= -5.6D-10, -5.3D-10, 5.5D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589868 5 As s 5 0.503313 5 As s + 3 -0.414336 5 As s + + Vector 16 Occ=0.000000D+00 E=-2.102648D-02 Symmetry=b1u + MO Center= 9.5D-20, 8.9D-20, -5.9D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.631836 5 As pz 14 -0.497770 5 As pz + 11 0.229819 5 As pz + + Vector 17 Occ=0.000000D+00 E=-2.100552D-02 Symmetry=b3u + MO Center= 5.9D-10, 7.8D-20, -9.4D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.631785 5 As px 12 -0.497827 5 As px + 9 0.229835 5 As px + + Vector 18 Occ=0.000000D+00 E=-2.098457D-02 Symmetry=b2u + MO Center= 7.5D-20, 5.6D-10, -8.5D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.631735 5 As py 13 -0.497884 5 As py + 10 0.229852 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.832193D-01 Symmetry=ag + MO Center= -9.8D-26, -5.0D-25, 2.7D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.282499 5 As s 4 -1.711358 5 As s + 24 -0.686390 5 As dxx 27 -0.686415 5 As dyy + 29 -0.686364 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.216780D-01 Symmetry=b1u + MO Center= -5.0D-21, -4.7D-21, 3.4D-11, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.305748 5 As pz 17 1.157206 5 As pz + 11 -0.382430 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.217062D-01 Symmetry=b3u + MO Center= -2.4D-11, -3.0D-21, 3.6D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.305726 5 As px 15 1.157234 5 As px + 9 -0.382420 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.217344D-01 Symmetry=b2u + MO Center= -3.0D-21, -2.4D-11, 3.4D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.305704 5 As py 16 1.157261 5 As py + 10 -0.382409 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.956282D-01 Symmetry=ag + MO Center= -3.4D-27, 3.3D-27, -2.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986888 5 As dzz 24 -0.722423 5 As dxx + 27 -0.264399 5 As dyy 23 -0.222916 5 As dzz + 18 0.163191 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.956297D-01 Symmetry=b2g + MO Center= -1.2D-35, 1.8D-36, 3.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769604 5 As dxz 20 -0.399726 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.956375D-01 Symmetry=b3g + MO Center= 1.4D-36, -1.7D-35, 4.9D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769604 5 As dyz 22 -0.399726 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.956453D-01 Symmetry=b1g + MO Center= 1.1D-35, 3.3D-36, 2.6D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769604 5 As dxy 19 -0.399725 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.956467D-01 Symmetry=ag + MO Center= -2.5D-26, -8.4D-27, -1.5D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986849 5 As dyy 24 -0.722453 5 As dxx + 29 -0.264462 5 As dzz 21 -0.222920 5 As dyy + 18 0.163184 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.402151D+00 Symmetry=ag + MO Center= 1.2D-25, 8.5D-26, 3.3D-26, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.272791 5 As s 24 -1.793209 5 As dxx + 27 -1.793214 5 As dyy 29 -1.793203 5 As dzz + 4 0.890929 5 As s 3 -0.567097 5 As s + 2 0.191303 5 As s 18 -0.169405 5 As dxx + 21 -0.169404 5 As dyy 23 -0.169407 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.959 0.959 0.959 0.959 0.959 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.959 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.408176 -10.248342 -3.159834 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.407974 -10.248177 -3.159797 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.408378 -10.248507 -3.159871 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.623 -0.021 16.369 + 2 2 15 17 b3g -0.623 -0.021 16.370 + 3 2 15 18 b2g -0.623 -0.021 16.370 + 4 1 18 19 b3u -0.402 0.271 18.321 + 5 1 17 19 b2u -0.402 0.271 18.321 + 6 1 16 19 au -0.402 0.271 18.322 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.3 + 2 12 0 0.53E-01 0.41E-01 2.5 + 3 18 0 0.59E-01 0.47E-02 2.5 + 4 24 0 0.21E-01 0.31E-02 2.5 + 5 30 0 0.11E+00 0.44E-02 2.5 + 6 36 0 0.22E-01 0.40E-02 2.5 + 7 42 3 0.22E-02 0.10E-03 2.5 + 8 45 6 0.44E-04 0.15E-06 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.628531641445 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296746095 a.u. 8.0749 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.70230 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09758 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.05069 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16724 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.14995 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.14996 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93681 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.20823 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296759975 a.u. 8.0753 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X -0.70229 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09758 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.05068 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.14995 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.12245 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.12243 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.14996 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.93681 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.20822 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296773854 a.u. 8.0756 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.70228 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09758 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05068 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.14995 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.14996 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16727 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93680 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.20821 + ---------------------------------------------------------------------------- + Root 4 b2g 0.407010397 a.u. 11.0753 eV + = 3.7635 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.83786 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19048 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.07538 + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.99442 + ---------------------------------------------------------------------------- + Root 5 b3g 0.407021545 a.u. 11.0756 eV + = 3.7635 + ---------------------------------------------------------------------------- + Transition Moments X -0.83797 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19054 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.07539 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.99442 + ---------------------------------------------------------------------------- + Root 6 b1g 0.407032695 a.u. 11.0759 eV + = 3.7636 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.83807 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19059 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.07540 + Occ. 16 alpha b1u --- Virt. 22 alpha ag 0.99442 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.628531641445 + Excitation energy = 0.296746094981 + Excited state energy = -2236.331785546464 + + + Task times cpu: 25.0s wall: 25.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 390.1 + Time prior to 1st pass: 390.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.5927094257 -2.24D+03 1.31D-02 2.40D-02 390.9 + 3.01D-03 6.11D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2236.6129957465 -2.03D-02 2.56D-03 2.11D-03 391.6 + 1.58D-03 8.96D-04 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.6142137968 -1.22D-03 1.39D-03 1.53D-04 392.3 + 1.03D-03 8.54D-05 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.6144127114 -1.99D-04 1.89D-04 1.89D-06 393.1 + 2.99D-04 6.32D-06 + d= 0,ls=0.0,diis 5 -2236.6144192043 -6.49D-06 2.30D-05 6.62D-08 393.8 + 4.30D-05 1.22D-07 + d= 0,ls=0.0,diis 6 -2236.6144193212 -1.17D-07 2.24D-06 9.74D-10 394.5 + 5.38D-07 4.66D-11 + + + Total DFT energy = -2236.614419321161 + One electron energy = -3112.730595621661 + Coulomb energy = 960.326543213880 + Exchange-Corr. energy = -84.210366913379 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021202 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.036243D+01 Symmetry=b1u + MO Center= -6.3D-30, -7.4D-30, -1.8D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992782 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.164989D+00 Symmetry=ag + MO Center= -9.5D-31, 1.2D-30, -8.2D-31, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164056 5 As s 2 -0.485518 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.018972D+00 Symmetry=b1u + MO Center= -1.5D-29, -1.5D-29, -2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085527 5 As pz 8 0.434331 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.018972D+00 Symmetry=b3u + MO Center= -1.9D-16, -3.0D-30, -1.4D-29, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085527 5 As px 6 0.434331 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.018972D+00 Symmetry=b2u + MO Center= 4.5D-30, 2.9D-16, 2.1D-29, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085527 5 As py 7 0.434331 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.219161D+00 Symmetry=ag + MO Center= -2.5D-32, -5.7D-32, -1.1D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959417 5 As dzz 18 -0.702336 5 As dxx + 21 -0.257081 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.219161D+00 Symmetry=b2g + MO Center= 3.0D-30, -1.4D-46, 5.1D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720376 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219160D+00 Symmetry=b3g + MO Center= 2.5D-47, 2.9D-30, -4.4D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720376 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.219159D+00 Symmetry=b1g + MO Center= -2.2D-30, 2.5D-31, 3.1D-47, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720376 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.219159D+00 Symmetry=ag + MO Center= -1.4D-32, -3.7D-31, -4.2D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959413 5 As dyy 18 -0.702346 5 As dxx + 23 -0.257068 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.569702D-01 Symmetry=ag + MO Center= -3.7D-10, -3.3D-10, 3.4D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.613150 5 As s 5 0.424512 5 As s + 3 -0.399577 5 As s + + Vector 16 Occ=1.000000D+00 E=-4.017224D-01 Symmetry=b1u + MO Center= 3.4D-20, 3.5D-20, -3.3D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.848743 5 As pz 11 -0.329241 5 As pz + 17 -0.276434 5 As pz + + Vector 17 Occ=1.000000D+00 E=-4.017131D-01 Symmetry=b3u + MO Center= 3.6D-10, 3.1D-20, -3.7D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.848774 5 As px 9 -0.329250 5 As px + 15 -0.276397 5 As px + + Vector 18 Occ=1.000000D+00 E=-4.017038D-01 Symmetry=b2u + MO Center= 2.8D-20, 3.3D-10, -3.4D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.848806 5 As py 10 -0.329258 5 As py + 16 -0.276361 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.714455D-01 Symmetry=b1u + MO Center= 2.2D-21, 2.2D-21, -6.1D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.289156 5 As pz 14 1.110127 5 As pz + 11 -0.300824 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.714789D-01 Symmetry=b3u + MO Center= 5.3D-12, 1.6D-21, -1.9D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.289163 5 As px 12 1.110104 5 As px + 9 -0.300815 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.715123D-01 Symmetry=b2u + MO Center= 1.5D-21, 5.1D-12, -1.8D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.289171 5 As py 13 1.110080 5 As py + 10 -0.300805 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.728369D-01 Symmetry=ag + MO Center= 3.1D-25, 2.4D-25, 9.0D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209503 5 As s 4 -1.722967 5 As s + 24 -0.642403 5 As dxx 27 -0.642449 5 As dyy + 29 -0.642357 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.989653D-01 Symmetry=ag + MO Center= -5.3D-26, -6.1D-27, -5.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986658 5 As dzz 24 -0.722250 5 As dxx + 27 -0.264315 5 As dyy 23 -0.232027 5 As dzz + 18 0.169865 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.989667D-01 Symmetry=b2g + MO Center= -2.9D-36, 1.6D-37, 8.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769182 5 As dxz 20 -0.416067 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.989742D-01 Symmetry=b3g + MO Center= 1.4D-37, -8.7D-36, 1.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769182 5 As dyz 22 -0.416067 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.989816D-01 Symmetry=b1g + MO Center= -4.2D-36, -1.5D-36, -1.2D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769182 5 As dxy 19 -0.416066 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.989830D-01 Symmetry=ag + MO Center= -9.4D-27, 5.2D-26, 4.5D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986608 5 As dyy 24 -0.722281 5 As dxx + 29 -0.264420 5 As dzz 21 -0.232035 5 As dyy + 18 0.169852 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.385039D+00 Symmetry=ag + MO Center= 8.7D-26, 5.3D-26, 8.1D-27, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.353295 5 As s 24 -1.807365 5 As dxx + 27 -1.807370 5 As dyy 29 -1.807360 5 As dzz + 4 0.850409 5 As s 3 -0.583719 5 As s + 2 0.187888 5 As s 18 -0.164603 5 As dxx + 21 -0.164602 5 As dyy 23 -0.164604 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.035233D+01 Symmetry=b2u + MO Center= 7.5D-26, -2.2D-13, 7.1D-26, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992748 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.148274D+00 Symmetry=ag + MO Center= -2.0D-12, 2.9D-12, 2.2D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161897 5 As s 2 -0.485733 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.996349D+00 Symmetry=b1u + MO Center= -1.7D-23, -2.1D-23, -2.9D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085442 5 As pz 8 0.434379 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.996348D+00 Symmetry=b3u + MO Center= 3.1D-12, -3.2D-25, 1.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085442 5 As px 6 0.434379 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.996347D+00 Symmetry=b2u + MO Center= -4.6D-26, -1.8D-12, -1.3D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085442 5 As py 7 0.434379 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.206692D+00 Symmetry=ag + MO Center= -3.4D-29, 9.4D-29, -1.3D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961570 5 As dzz 18 -0.703907 5 As dxx + 21 -0.257663 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.206691D+00 Symmetry=b2g + MO Center= 2.2D-23, 1.4D-35, -2.4D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724235 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.206691D+00 Symmetry=b3g + MO Center= 3.4D-35, 3.3D-23, -3.7D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724235 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.206690D+00 Symmetry=b1g + MO Center= -2.0D-23, -2.0D-23, -6.5D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724235 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.206690D+00 Symmetry=ag + MO Center= 1.0D-27, -1.1D-27, -4.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961564 5 As dyy 18 -0.703925 5 As dxx + 23 -0.257639 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.227960D-01 Symmetry=ag + MO Center= -3.5D-10, -4.3D-10, 4.5D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589911 5 As s 5 0.502679 5 As s + 3 -0.414212 5 As s + + Vector 16 Occ=0.000000D+00 E=-2.107376D-02 Symmetry=b1u + MO Center= 6.2D-20, 6.2D-20, -4.7D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.630761 5 As pz 14 -0.498982 5 As pz + 11 0.230179 5 As pz + + Vector 17 Occ=0.000000D+00 E=-2.105284D-02 Symmetry=b3u + MO Center= 3.7D-10, 4.2D-20, -5.0D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.630711 5 As px 12 -0.499039 5 As px + 9 0.230195 5 As px + + Vector 18 Occ=0.000000D+00 E=-2.103192D-02 Symmetry=b2u + MO Center= 4.9D-20, 4.5D-10, -5.9D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.630660 5 As py 13 -0.499096 5 As py + 10 0.230212 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.833936D-01 Symmetry=ag + MO Center= -2.4D-26, -3.2D-25, 4.7D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.281942 5 As s 4 -1.711524 5 As s + 24 -0.686055 5 As dxx 27 -0.686081 5 As dyy + 29 -0.686030 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.219082D-01 Symmetry=b1u + MO Center= -3.1D-21, -3.1D-21, 2.3D-11, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.305285 5 As pz 17 1.157792 5 As pz + 11 -0.382222 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.219364D-01 Symmetry=b3u + MO Center= -2.3D-11, -2.3D-21, 2.8D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.305263 5 As px 15 1.157820 5 As px + 9 -0.382212 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.219646D-01 Symmetry=b2u + MO Center= -2.0D-21, -1.7D-11, 2.3D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.305242 5 As py 16 1.157847 5 As py + 10 -0.382202 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.953300D-01 Symmetry=ag + MO Center= 3.4D-26, 1.6D-26, -1.1D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986887 5 As dzz 24 -0.722423 5 As dxx + 27 -0.264399 5 As dyy 23 -0.222943 5 As dzz + 18 0.163211 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.953314D-01 Symmetry=b2g + MO Center= 8.6D-36, 1.1D-36, 6.1D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769603 5 As dxz 20 -0.399774 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.953392D-01 Symmetry=b3g + MO Center= -8.9D-37, -2.0D-35, -5.7D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769603 5 As dyz 22 -0.399774 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.953471D-01 Symmetry=b1g + MO Center= -3.1D-36, 2.8D-36, -1.9D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769603 5 As dxy 19 -0.399773 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.953485D-01 Symmetry=ag + MO Center= -1.3D-26, 4.6D-27, 1.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986849 5 As dyy 24 -0.722452 5 As dxx + 29 -0.264462 5 As dzz 21 -0.222947 5 As dyy + 18 0.163203 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.402176D+00 Symmetry=ag + MO Center= 1.1D-27, 1.2D-26, 5.7D-26, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.273407 5 As s 24 -1.793319 5 As dxx + 27 -1.793324 5 As dyy 29 -1.793313 5 As dzz + 4 0.890688 5 As s 3 -0.567217 5 As s + 2 0.191293 5 As s 18 -0.169388 5 As dxx + 21 -0.169387 5 As dyy 23 -0.169389 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.959 0.959 0.959 0.959 0.959 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.959 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.410744 -10.250988 -3.159756 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.410542 -10.250823 -3.159719 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.410946 -10.251153 -3.159793 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.623 -0.021 16.374 + 2 2 15 17 b3g -0.623 -0.021 16.374 + 3 2 15 18 b2g -0.623 -0.021 16.375 + 4 1 18 19 b3u -0.402 0.271 18.317 + 5 1 17 19 b2u -0.402 0.271 18.318 + 6 1 16 19 au -0.402 0.271 18.318 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.3 + 2 12 0 0.53E-01 0.40E-01 2.5 + 3 18 0 0.59E-01 0.46E-02 2.5 + 4 24 0 0.21E-01 0.32E-02 2.5 + 5 30 0 0.12E+00 0.41E-02 2.5 + 6 36 0 0.22E-01 0.43E-02 2.5 + 7 42 3 0.22E-02 0.11E-03 2.5 + 8 45 6 0.45E-04 0.15E-06 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.614419321161 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296071294 a.u. 8.0565 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.70059 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09688 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.05046 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.16730 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15001 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15001 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.93719 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.20671 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296085171 a.u. 8.0569 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.70058 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09688 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.05046 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15001 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12249 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12247 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15001 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.93719 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.20670 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296099047 a.u. 8.0573 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.70057 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09688 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.05045 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15001 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15001 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.16733 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.93719 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.20669 + ---------------------------------------------------------------------------- + Root 4 b2g 0.406816336 a.u. 11.0700 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.83899 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19091 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.07554 + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.99445 + ---------------------------------------------------------------------------- + Root 5 b3g 0.406827494 a.u. 11.0703 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X -0.83910 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19096 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.07556 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.99445 + ---------------------------------------------------------------------------- + Root 6 b1g 0.406838653 a.u. 11.0706 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.83921 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19102 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.07557 + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99446 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.614419321161 + Excitation energy = 0.296071293823 + Excited state energy = -2236.318348027338 + + + Task times cpu: 24.8s wall: 24.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 415.0 + Time prior to 1st pass: 415.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.8206003918 -2.24D+03 1.30D-02 2.33D-02 416.2 + 3.10D-03 5.04D-03 + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2235.8409448601 -2.03D-02 2.92D-03 2.15D-03 417.4 + 2.14D-03 1.14D-03 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.8399086059 1.04D-03 2.01D-03 2.67D-04 418.6 + 8.21D-04 7.50D-05 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.8401836319 -2.75D-04 6.77D-05 2.88D-07 419.9 + 1.48D-04 3.29D-06 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.8401856646 -2.03D-06 1.82D-05 4.19D-08 421.1 + 8.94D-05 2.63D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.8401858836 -2.19D-07 3.08D-06 1.00D-09 422.3 + 9.30D-06 2.29D-09 + + + Total DFT energy = -2235.840185883556 + One electron energy = -3112.632708867436 + Coulomb energy = 960.224715806626 + Exchange-Corr. energy = -83.432192822747 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021053 + + Total iterative time = 7.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.034693D+01 Symmetry=b1u + MO Center= 2.7D-25, 2.7D-25, 3.5D-13, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992738 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.144260D+00 Symmetry=ag + MO Center= -6.6D-14, -7.0D-14, -9.3D-14, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.160777 5 As s 2 -0.485855 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.000555D+00 Symmetry=b1u + MO Center= -7.6D-25, -7.8D-25, 3.5D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085402 5 As pz 8 0.434384 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.000555D+00 Symmetry=b3u + MO Center= -1.8D-14, -1.1D-24, -8.6D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085402 5 As px 6 0.434384 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.000554D+00 Symmetry=b2u + MO Center= -1.1D-24, -1.2D-14, -8.7D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085402 5 As py 7 0.434384 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.205383D+00 Symmetry=ag + MO Center= -3.1D-29, -1.2D-29, 4.4D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959345 5 As dzz 18 -0.702281 5 As dxx + 21 -0.257063 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.205383D+00 Symmetry=b2g + MO Center= -8.8D-25, -1.7D-37, -8.7D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720246 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.205382D+00 Symmetry=b3g + MO Center= -1.8D-37, -9.0D-25, -8.9D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720246 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.205381D+00 Symmetry=b1g + MO Center= -1.1D-24, -1.1D-24, -2.2D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720246 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.205381D+00 Symmetry=ag + MO Center= -1.9D-29, 3.1D-29, 1.4D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959340 5 As dyy 18 -0.702293 5 As dxx + 23 -0.257047 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.483566D-01 Symmetry=ag + MO Center= 5.3D-12, 5.4D-12, -5.5D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.614492 5 As s 5 0.414120 5 As s + 3 -0.396332 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.932006D-01 Symmetry=b1u + MO Center= 1.3D-23, 1.2D-23, 5.2D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.854341 5 As pz 11 -0.330997 5 As pz + 17 -0.269918 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.931913D-01 Symmetry=b3u + MO Center= -5.0D-12, 1.0D-23, -1.8D-23, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.854371 5 As px 9 -0.331005 5 As px + 15 -0.269882 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.931819D-01 Symmetry=b2u + MO Center= 1.0D-23, -5.1D-12, -1.7D-23, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.854402 5 As py 10 -0.331013 5 As py + 16 -0.269847 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.843443D-01 Symmetry=b1u + MO Center= 3.2D-24, 3.0D-24, 3.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.290536 5 As pz 14 1.105827 5 As pz + 11 -0.299339 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.843779D-01 Symmetry=b3u + MO Center= -2.4D-13, 2.5D-24, -2.3D-24, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.290544 5 As px 12 1.105804 5 As px + 9 -0.299330 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.844116D-01 Symmetry=b2u + MO Center= 2.4D-24, -2.4D-13, -2.1D-24, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.290551 5 As py 13 1.105780 5 As py + 10 -0.299320 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.877286D-01 Symmetry=ag + MO Center= -1.1D-24, -1.9D-25, -1.7D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.206865 5 As s 4 -1.723511 5 As s + 24 -0.640571 5 As dxx 27 -0.640619 5 As dyy + 29 -0.640523 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.063764D-01 Symmetry=ag + MO Center= 4.1D-28, 1.7D-28, 6.0D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986650 5 As dzz 24 -0.722243 5 As dxx + 27 -0.264311 5 As dyy 23 -0.232328 5 As dzz + 18 0.170085 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.063777D-01 Symmetry=b2g + MO Center= 2.8D-35, 3.0D-38, -1.6D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769165 5 As dxz 20 -0.416607 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.063853D-01 Symmetry=b3g + MO Center= -2.7D-40, 2.8D-35, 1.5D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769165 5 As dyz 22 -0.416607 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.063928D-01 Symmetry=b1g + MO Center= -1.3D-35, 1.4D-35, -3.1D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769165 5 As dxy 19 -0.416606 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.063942D-01 Symmetry=ag + MO Center= -6.2D-30, -4.5D-28, -1.0D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986598 5 As dyy 24 -0.722274 5 As dxx + 29 -0.264419 5 As dzz 21 -0.232336 5 As dyy + 18 0.170072 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.396869D+00 Symmetry=ag + MO Center= 9.9D-27, -1.0D-27, 8.6D-27, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.357072 5 As s 24 -1.808009 5 As dxx + 27 -1.808014 5 As dyy 29 -1.808003 5 As dzz + 4 0.850581 5 As s 3 -0.584012 5 As s + 2 0.188358 5 As s 18 -0.165157 5 As dxx + 21 -0.165156 5 As dyy 23 -0.165158 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.033634D+01 Symmetry=b2u + MO Center= -2.0D-25, -2.5D-13, -1.6D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992704 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.127458D+00 Symmetry=ag + MO Center= -1.0D-13, -1.1D-13, -9.4D-15, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.158327 5 As s 2 -0.486063 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.978120D+00 Symmetry=b1u + MO Center= -5.0D-25, -5.1D-25, 7.6D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085297 5 As pz 8 0.434425 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.978119D+00 Symmetry=b3u + MO Center= -7.1D-14, -7.9D-25, -5.5D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085297 5 As px 6 0.434425 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.978118D+00 Symmetry=b2u + MO Center= -7.8D-25, -5.6D-14, -5.6D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085297 5 As py 7 0.434425 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.193351D+00 Symmetry=ag + MO Center= 5.2D-29, 1.2D-29, 5.1D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961518 5 As dzz 18 -0.703869 5 As dxx + 21 -0.257648 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.193351D+00 Symmetry=b2g + MO Center= -5.0D-25, -8.3D-38, -5.2D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724141 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.193350D+00 Symmetry=b3g + MO Center= -8.8D-38, -5.1D-25, -5.3D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724141 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.193350D+00 Symmetry=b1g + MO Center= -6.4D-25, -6.4D-25, -1.3D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724141 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.193349D+00 Symmetry=ag + MO Center= 2.0D-29, -2.2D-29, 1.8D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961512 5 As dyy 18 -0.703886 5 As dxx + 23 -0.257626 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.132720D-01 Symmetry=ag + MO Center= -2.7D-28, -2.6D-28, 2.9D-28, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.556134 5 As s 5 0.539485 5 As s + 3 -0.419247 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.576584D-02 Symmetry=b1u + MO Center= 6.7D-23, 6.6D-23, -2.5D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.605205 5 As pz 14 -0.527503 5 As pz + 11 0.238704 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.574652D-02 Symmetry=b3u + MO Center= 2.5D-13, 5.3D-23, -6.3D-23, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.605158 5 As px 12 -0.527554 5 As px + 9 0.238719 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.572720D-02 Symmetry=b2u + MO Center= 5.3D-23, 2.5D-13, -6.1D-23, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.605112 5 As py 13 -0.527605 5 As py + 10 0.238734 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.868735D-01 Symmetry=ag + MO Center= 2.0D-09, 2.0D-09, -2.2D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.222191 5 As s 4 -1.739494 5 As s + 24 -0.657377 5 As dxx 27 -0.657401 5 As dyy + 29 -0.657352 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.569090D-01 Symmetry=b1u + MO Center= -5.3D-21, -5.2D-21, 2.2D-09, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.294024 5 As pz 17 1.171354 5 As pz + 11 -0.377370 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.569372D-01 Symmetry=b3u + MO Center= -2.0D-09, -4.3D-21, 4.8D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.294003 5 As px 15 1.171378 5 As px + 9 -0.377360 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.569655D-01 Symmetry=b2u + MO Center= -4.3D-21, -2.0D-09, 4.7D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.293982 5 As py 16 1.171402 5 As py + 10 -0.377351 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.947880D-01 Symmetry=ag + MO Center= -1.2D-26, -1.1D-26, -1.3D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986880 5 As dzz 24 -0.722420 5 As dxx + 27 -0.264405 5 As dyy 23 -0.223170 5 As dzz + 18 0.163375 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.947893D-01 Symmetry=b2g + MO Center= 5.5D-36, -8.5D-38, 1.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769595 5 As dxz 20 -0.400180 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.947963D-01 Symmetry=b3g + MO Center= -8.4D-38, 4.9D-36, -4.6D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769595 5 As dyz 22 -0.400180 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.948032D-01 Symmetry=b1g + MO Center= 9.9D-36, -6.8D-36, -4.6D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769595 5 As dxy 19 -0.400180 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.948045D-01 Symmetry=ag + MO Center= -4.1D-27, 1.9D-26, 3.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986847 5 As dyy 24 -0.722448 5 As dxx + 29 -0.264453 5 As dzz 21 -0.223173 5 As dyy + 18 0.163370 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.421507D+00 Symmetry=ag + MO Center= -6.6D-25, -1.0D-24, 6.1D-26, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.323109 5 As s 24 -1.803046 5 As dxx + 27 -1.803050 5 As dyy 29 -1.803043 5 As dzz + 4 0.867981 5 As s 3 -0.571882 5 As s + 2 0.190187 5 As s 18 -0.169744 5 As dxx + 21 -0.169743 5 As dyy 23 -0.169745 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 0.999 0.964 0.964 0.964 0.964 0.964 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.964 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.390822 -10.187844 -3.202978 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.390626 -10.187683 -3.202943 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.391018 -10.188005 -3.203013 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.613 -0.016 16.259 + 2 2 15 17 b3g -0.613 -0.016 16.260 + 3 2 15 18 b2g -0.613 -0.016 16.260 + 4 1 18 19 b3u -0.393 0.284 18.436 + 5 1 17 19 b2u -0.393 0.284 18.437 + 6 1 16 19 au -0.393 0.284 18.437 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 4.0 + 2 12 0 0.50E-01 0.33E-01 4.6 + 3 18 0 0.55E-01 0.45E-02 4.6 + 4 24 0 0.27E-01 0.33E-02 4.6 + 5 30 0 0.44E-02 0.26E-03 4.6 + 6 36 0 0.89E-01 0.67E-02 4.6 + 7 42 3 0.10E-01 0.16E-02 4.6 + 8 45 3 0.17E-02 0.14E-04 3.4 + 9 48 6 0.83E-04 0.30E-06 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.840185883556 a.u. + = 3.7516 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.309951383 a.u. 8.4342 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X -0.00015 Y -0.00007 Z 0.69936 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10107 + + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.17119 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15349 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15350 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94598 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.15203 + ---------------------------------------------------------------------------- + Root 2 b3g 0.309966304 a.u. 8.4346 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.69935 Y 0.00013 Z 0.00015 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10107 + + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15349 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12534 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12532 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15350 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.94598 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.15203 + ---------------------------------------------------------------------------- + Root 3 b2g 0.309981224 a.u. 8.4350 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X -0.00013 Y 0.69934 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10107 + + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15350 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15350 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17122 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.94597 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.15203 + ---------------------------------------------------------------------------- + Root 4 b2g 0.411011206 a.u. 11.1842 eV + = 3.7635 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.84098 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19379 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.07792 + Occ. 18 alpha b2u --- Virt. 22 alpha ag -0.99453 + ---------------------------------------------------------------------------- + Root 5 b3g 0.411022273 a.u. 11.1845 eV + = 3.7635 + ---------------------------------------------------------------------------- + Transition Moments X 0.84109 Y -0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19385 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.07793 + Occ. 17 alpha b3u --- Virt. 22 alpha ag 0.99453 + ---------------------------------------------------------------------------- + Root 6 b1g 0.411033341 a.u. 11.1848 eV + = 3.7635 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.00002 Z 0.84120 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19390 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.07794 + Occ. 16 alpha b1u --- Virt. 22 alpha ag 0.99453 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.840185883556 + Excitation energy = 0.309951382648 + Excited state energy = -2235.530234500909 + + + Task times cpu: 46.6s wall: 46.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 461.5 + Time prior to 1st pass: 461.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.7703233152 -2.24D+03 1.31D-02 2.35D-02 462.8 + 3.45D-03 5.14D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2235.7909726976 -2.06D-02 2.98D-03 2.16D-03 464.0 + 2.27D-03 1.19D-03 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.7893024233 1.67D-03 2.13D-03 3.07D-04 465.2 + 1.07D-03 9.02D-05 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.7896177547 -3.15D-04 8.88D-05 5.57D-07 466.4 + 1.03D-04 2.98D-06 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.7896193665 -1.61D-06 1.13D-05 2.88D-08 467.6 + 6.70D-05 1.82D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.7896195072 -1.41D-07 4.58D-06 1.64D-09 468.9 + 1.46D-05 6.17D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2235.7896195129 -5.64D-09 3.72D-07 1.92D-11 470.1 + 1.75D-06 6.89D-11 + + + Total DFT energy = -2235.789619512870 + One electron energy = -3112.641657694707 + Coulomb energy = 960.234178678551 + Exchange-Corr. energy = -83.382140496713 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000020969 + + Total iterative time = 8.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.034700D+01 Symmetry=b1u + MO Center= -1.6D-25, -1.6D-25, -1.7D-13, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992732 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.142735D+00 Symmetry=ag + MO Center= -7.3D-12, -7.2D-12, -9.8D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.160240 5 As s 2 -0.485914 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.999448D+00 Symmetry=b1u + MO Center= -1.7D-22, -1.7D-22, 1.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085388 5 As pz 8 0.434393 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.999448D+00 Symmetry=b3u + MO Center= 5.6D-12, -1.2D-23, -9.6D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085388 5 As px 6 0.434393 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.999448D+00 Symmetry=b2u + MO Center= -1.2D-23, 5.6D-12, -9.5D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085388 5 As py 7 0.434393 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.205041D+00 Symmetry=ag + MO Center= 2.2D-27, 9.5D-28, -9.9D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959345 5 As dzz 18 -0.702282 5 As dxx + 21 -0.257063 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.205041D+00 Symmetry=b2g + MO Center= 6.8D-23, -6.1D-34, -1.3D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720246 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.205040D+00 Symmetry=b3g + MO Center= -6.0D-34, 6.7D-23, -1.3D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720246 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.205040D+00 Symmetry=b1g + MO Center= -2.7D-23, -2.7D-23, 2.3D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720246 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.205039D+00 Symmetry=ag + MO Center= 1.6D-27, -2.7D-27, 2.1D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959340 5 As dyy 18 -0.702293 5 As dxx + 23 -0.257047 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.481639D-01 Symmetry=ag + MO Center= -1.0D-27, -9.3D-28, 7.2D-28, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.615468 5 As s 5 0.411827 5 As s + 3 -0.395954 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.927927D-01 Symmetry=b1u + MO Center= 3.3D-21, 3.3D-21, -2.3D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.856008 5 As pz 11 -0.331474 5 As pz + 17 -0.267970 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.927833D-01 Symmetry=b3u + MO Center= 2.9D-12, 3.0D-21, -4.1D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.856039 5 As px 9 -0.331482 5 As px + 15 -0.267935 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.927739D-01 Symmetry=b2u + MO Center= 3.0D-21, 2.9D-12, -4.1D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.856069 5 As py 10 -0.331490 5 As py + 16 -0.267900 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.857780D-01 Symmetry=b1u + MO Center= 4.1D-22, 4.1D-22, 2.0D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.290942 5 As pz 14 1.104537 5 As pz + 11 -0.298860 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.858117D-01 Symmetry=b3u + MO Center= -1.3D-12, 1.9D-22, -2.6D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.290949 5 As px 12 1.104514 5 As px + 9 -0.298851 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.858454D-01 Symmetry=b2u + MO Center= 1.9D-22, -1.3D-12, -2.6D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.290957 5 As py 13 1.104491 5 As py + 10 -0.298842 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.895331D-01 Symmetry=ag + MO Center= 4.2D-24, -3.3D-24, -3.8D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.205607 5 As s 4 -1.723620 5 As s + 24 -0.639731 5 As dxx 27 -0.639779 5 As dyy + 29 -0.639682 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.067421D-01 Symmetry=ag + MO Center= -7.4D-27, -8.7D-28, -8.5D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986650 5 As dzz 24 -0.722243 5 As dxx + 27 -0.264311 5 As dyy 23 -0.232328 5 As dzz + 18 0.170085 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.067435D-01 Symmetry=b2g + MO Center= 3.5D-35, -6.5D-40, -3.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769165 5 As dxz 20 -0.416606 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.067510D-01 Symmetry=b3g + MO Center= -5.1D-39, 3.5D-35, 7.4D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769165 5 As dyz 22 -0.416605 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.067586D-01 Symmetry=b1g + MO Center= -6.6D-35, 2.9D-35, 3.4D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769165 5 As dxy 19 -0.416605 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.067600D-01 Symmetry=ag + MO Center= -2.5D-27, 3.8D-27, 5.3D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986598 5 As dyy 24 -0.722274 5 As dxx + 29 -0.264419 5 As dzz 21 -0.232335 5 As dyy + 18 0.170072 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.397704D+00 Symmetry=ag + MO Center= -7.6D-27, -1.3D-26, -9.4D-28, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.358507 5 As s 24 -1.808275 5 As dxx + 27 -1.808280 5 As dyy 29 -1.808270 5 As dzz + 4 0.849922 5 As s 3 -0.584198 5 As s + 2 0.188348 5 As s 18 -0.165160 5 As dxx + 21 -0.165158 5 As dyy 23 -0.165161 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.033630D+01 Symmetry=b2u + MO Center= -2.0D-25, -1.9D-13, -1.7D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992697 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.125842D+00 Symmetry=ag + MO Center= -1.7D-28, -1.9D-28, -1.8D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.157748 5 As s 2 -0.486118 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.976977D+00 Symmetry=b1u + MO Center= -9.3D-25, -9.4D-25, -7.2D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085275 5 As pz 8 0.434432 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.976975D+00 Symmetry=b3u + MO Center= -7.5D-14, -1.3D-24, -9.7D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085275 5 As px 6 0.434432 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.976974D+00 Symmetry=b2u + MO Center= -1.3D-24, -7.5D-14, -9.7D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085275 5 As py 7 0.434432 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.193050D+00 Symmetry=ag + MO Center= 5.6D-30, 2.6D-30, 5.4D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961508 5 As dzz 18 -0.703863 5 As dxx + 21 -0.257645 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.193050D+00 Symmetry=b2g + MO Center= -1.1D-24, -1.5D-37, -8.5D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724124 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.193049D+00 Symmetry=b3g + MO Center= -1.5D-37, -1.1D-24, -8.6D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724124 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.193048D+00 Symmetry=b1g + MO Center= -1.1D-24, -1.1D-24, -2.7D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724124 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.193048D+00 Symmetry=ag + MO Center= -5.0D-29, 5.1D-29, -2.0D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961502 5 As dyy 18 -0.703879 5 As dxx + 23 -0.257624 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.138321D-01 Symmetry=ag + MO Center= -1.2D-28, -1.1D-28, -2.3D-28, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.550385 5 As s 5 0.544715 5 As s + 3 -0.420037 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.655013D-02 Symmetry=b1u + MO Center= -1.4D-24, -1.4D-24, 1.7D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.598267 5 As pz 14 -0.535146 5 As pz + 11 0.240960 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.653116D-02 Symmetry=b3u + MO Center= 5.8D-15, -1.8D-24, -4.9D-25, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.598221 5 As px 12 -0.535197 5 As px + 9 0.240974 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.651219D-02 Symmetry=b2u + MO Center= -1.8D-24, 5.8D-15, -4.8D-25, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.598175 5 As py 13 -0.535247 5 As py + 10 0.240989 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.861983D-01 Symmetry=ag + MO Center= -2.6D-28, -1.5D-28, -1.2D-28, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209633 5 As s 4 -1.744884 5 As s + 24 -0.651194 5 As dxx 27 -0.651219 5 As dyy + 29 -0.651169 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.623418D-01 Symmetry=b1u + MO Center= -1.7D-25, -1.7D-25, 2.4D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.290882 5 As pz 17 1.174913 5 As pz + 11 -0.375994 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.623701D-01 Symmetry=b3u + MO Center= 3.2D-14, -8.2D-25, -2.2D-25, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.290861 5 As px 15 1.174936 5 As px + 9 -0.375984 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.623984D-01 Symmetry=b2u + MO Center= -8.2D-25, 3.2D-14, -2.2D-25, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.290840 5 As py 16 1.174960 5 As py + 10 -0.375975 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.924338D-01 Symmetry=ag + MO Center= -1.6D-29, 2.1D-30, 2.9D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986879 5 As dzz 24 -0.722420 5 As dxx + 27 -0.264406 5 As dyy 23 -0.223211 5 As dzz + 18 0.163405 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.924350D-01 Symmetry=b2g + MO Center= 8.7D-40, -2.9D-42, -3.5D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769593 5 As dxz 20 -0.400254 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.924418D-01 Symmetry=b3g + MO Center= -7.0D-42, 8.7D-40, -3.5D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769593 5 As dyz 22 -0.400254 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.924486D-01 Symmetry=b1g + MO Center= 6.7D-40, -1.5D-39, 3.7D-41, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769593 5 As dxy 19 -0.400254 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.924498D-01 Symmetry=ag + MO Center= 2.5D-29, -2.3D-29, 2.8D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986846 5 As dyy 24 -0.722447 5 As dxx + 29 -0.264452 5 As dzz 21 -0.223214 5 As dyy + 18 0.163401 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.423460D+00 Symmetry=ag + MO Center= 2.7D-28, 3.9D-27, -1.9D-26, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.333639 5 As s 24 -1.805035 5 As dxx + 27 -1.805038 5 As dyy 29 -1.805032 5 As dzz + 4 0.862866 5 As s 3 -0.573161 5 As s + 2 0.189876 5 As s 18 -0.169625 5 As dxx + 21 -0.169624 5 As dyy 23 -0.169626 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 0.999 0.965 0.965 0.965 0.965 0.965 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.965 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.378460 -10.168222 -3.210238 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.378266 -10.168063 -3.210204 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.378655 -10.168382 -3.210272 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.614 -0.017 16.253 + 2 2 15 17 b3g -0.614 -0.017 16.253 + 3 2 15 18 b2g -0.614 -0.017 16.254 + 4 1 18 19 b3u -0.393 0.286 18.464 + 5 1 17 19 b2u -0.393 0.286 18.465 + 6 1 16 19 au -0.393 0.286 18.465 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 4.0 + 2 12 0 0.50E-01 0.32E-01 4.6 + 3 18 0 0.54E-01 0.46E-02 4.6 + 4 24 0 0.28E-01 0.33E-02 4.6 + 5 30 0 0.49E-02 0.30E-03 4.6 + 6 36 0 0.97E-01 0.65E-02 4.6 + 7 42 3 0.11E-01 0.18E-02 4.6 + 8 45 3 0.18E-02 0.16E-04 3.4 + 9 48 6 0.84E-04 0.33E-06 3.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.789619512870 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.313429991 a.u. 8.5289 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X -0.00018 Y -0.00009 Z 0.69886 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10205 + + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.17194 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15416 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15417 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94743 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.14060 + ---------------------------------------------------------------------------- + Root 2 b3g 0.313445084 a.u. 8.5293 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X -0.69885 Y -0.00015 Z -0.00018 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10206 + + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15416 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.12588 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.12587 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15417 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94742 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.14060 + ---------------------------------------------------------------------------- + Root 3 b2g 0.313460175 a.u. 8.5297 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.00015 Y -0.69884 Z -0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10206 + + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15417 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15417 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.17196 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94742 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.14060 + ---------------------------------------------------------------------------- + Root 4 b2g 0.412045698 a.u. 11.2123 eV + = 3.7633 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.84108 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19433 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.07815 + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.99457 + ---------------------------------------------------------------------------- + Root 5 b3g 0.412056744 a.u. 11.2126 eV + = 3.7633 + ---------------------------------------------------------------------------- + Transition Moments X -0.84119 Y 0.00003 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19438 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.07816 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.99457 + ---------------------------------------------------------------------------- + Root 6 b1g 0.412067791 a.u. 11.2129 eV + = 3.7633 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.00002 Z -0.84130 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19444 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.07818 + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99457 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.789619512870 + Excitation energy = 0.313429991044 + Excited state energy = -2235.476189521825 + + + Task times cpu: 47.7s wall: 47.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 509.3 + Time prior to 1st pass: 509.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2258599380 -2.24D+03 1.24D-02 2.09D-02 510.2 + 2.62D-03 3.88D-03 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.2437977027 -1.79D-02 2.42D-03 1.81D-03 511.2 + 1.54D-03 7.54D-04 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.2448533915 -1.06D-03 1.18D-03 1.14D-04 512.1 + 9.26D-04 6.65D-05 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.2450038095 -1.50D-04 1.76D-04 1.58D-06 513.1 + 2.89D-04 5.36D-06 + d= 0,ls=0.0,diis 5 -2235.2450094678 -5.66D-06 2.20D-05 5.90D-08 514.0 + 4.20D-05 1.06D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.2450095728 -1.05D-07 2.21D-06 9.20D-10 515.0 + 6.21D-07 6.38D-11 + + + Total DFT energy = -2235.245009572784 + One electron energy = -3112.389121139563 + Coulomb energy = 959.967123978820 + Exchange-Corr. energy = -82.823012412041 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021789 + + Total iterative time = 5.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.031567D+01 Symmetry=b1u + MO Center= -2.9D-25, -3.4D-25, -2.0D-12, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992736 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.134473D+00 Symmetry=ag + MO Center= 1.9D-29, -8.9D-29, -5.1D-29, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.163370 5 As s 2 -0.485515 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.989091D+00 Symmetry=b1u + MO Center= -1.2D-25, -1.3D-25, -4.8D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085293 5 As pz 8 0.434356 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.989091D+00 Symmetry=b3u + MO Center= 5.9D-15, 3.2D-26, 1.5D-26, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085293 5 As px 6 0.434356 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.989090D+00 Symmetry=b2u + MO Center= 3.6D-26, 6.6D-15, 1.9D-26, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085293 5 As py 7 0.434356 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.191344D+00 Symmetry=ag + MO Center= 1.1D-28, 3.8D-29, 1.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959215 5 As dzz 18 -0.702187 5 As dxx + 21 -0.257028 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.191344D+00 Symmetry=b2g + MO Center= -4.3D-26, -1.8D-39, -5.8D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720014 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.191343D+00 Symmetry=b3g + MO Center= -2.2D-39, -4.8D-26, -6.6D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720014 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.191343D+00 Symmetry=b1g + MO Center= -1.3D-25, -1.3D-25, -5.8D-39, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720014 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.191343D+00 Symmetry=ag + MO Center= 8.8D-30, -5.1D-31, -8.0D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959211 5 As dyy 18 -0.702198 5 As dxx + 23 -0.257013 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.369601D-01 Symmetry=ag + MO Center= -4.4D-10, -4.8D-10, 5.1D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.609958 5 As s 5 0.432070 5 As s + 3 -0.400558 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.825214D-01 Symmetry=b1u + MO Center= -4.2D-20, -4.4D-20, -5.2D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.841403 5 As pz 11 -0.327697 5 As pz + 17 -0.284932 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.825121D-01 Symmetry=b3u + MO Center= 4.4D-10, -3.0D-20, 3.6D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.841435 5 As px 9 -0.327706 5 As px + 15 -0.284895 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.825028D-01 Symmetry=b2u + MO Center= -3.3D-20, 4.8D-10, 4.2D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.841467 5 As py 10 -0.327714 5 As py + 16 -0.284858 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.848171D-01 Symmetry=b1u + MO Center= 4.5D-22, 4.8D-22, 1.6D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.287305 5 As pz 14 1.115705 5 As pz + 11 -0.303336 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.848502D-01 Symmetry=b3u + MO Center= -1.1D-12, 2.8D-22, -3.3D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.287313 5 As px 12 1.115681 5 As px + 9 -0.303327 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.848832D-01 Symmetry=b2u + MO Center= 3.0D-22, -1.2D-12, -3.8D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.287322 5 As py 13 1.115657 5 As py + 10 -0.303317 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.868461D-01 Symmetry=ag + MO Center= 9.0D-27, 1.2D-25, -2.4D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.216283 5 As s 4 -1.721909 5 As s + 24 -0.646635 5 As dxx 27 -0.646680 5 As dyy + 29 -0.646590 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 5.185666D-01 Symmetry=ag + MO Center= 2.2D-26, 1.0D-26, -1.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986632 5 As dzz 24 -0.722231 5 As dxx + 27 -0.264309 5 As dyy 23 -0.232862 5 As dzz + 18 0.170475 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.185680D-01 Symmetry=b2g + MO Center= -1.2D-35, -8.8D-40, -4.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769135 5 As dxz 20 -0.417563 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.185754D-01 Symmetry=b3g + MO Center= -1.9D-39, -1.4D-35, -1.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769135 5 As dyz 22 -0.417563 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.185828D-01 Symmetry=b1g + MO Center= -2.0D-35, 1.8D-36, -7.5D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769135 5 As dxy 19 -0.417563 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.185842D-01 Symmetry=ag + MO Center= 1.5D-26, 6.0D-26, 2.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986582 5 As dyy 24 -0.722262 5 As dxx + 29 -0.264412 5 As dzz 21 -0.232869 5 As dyy + 18 0.170463 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.403054D+00 Symmetry=ag + MO Center= 4.0D-26, -4.6D-26, 3.7D-26, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.346191 5 As s 24 -1.806075 5 As dxx + 27 -1.806080 5 As dyy 29 -1.806070 5 As dzz + 4 0.854307 5 As s 3 -0.582965 5 As s + 2 0.188421 5 As s 18 -0.164913 5 As dxx + 21 -0.164911 5 As dyy 23 -0.164914 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.030551D+01 Symmetry=b2u + MO Center= 7.9D-29, 1.4D-15, -7.5D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992702 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.117666D+00 Symmetry=ag + MO Center= -3.6D-11, -3.9D-11, 3.0D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161161 5 As s 2 -0.485711 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.966450D+00 Symmetry=b1u + MO Center= 4.1D-22, 4.7D-22, -2.5D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085149 5 As pz 8 0.434384 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.966449D+00 Symmetry=b3u + MO Center= 3.1D-11, 1.1D-22, -5.2D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085149 5 As px 6 0.434384 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.966448D+00 Symmetry=b2u + MO Center= 1.2D-22, 3.4D-11, -6.4D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085149 5 As py 7 0.434384 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.179173D+00 Symmetry=ag + MO Center= 1.3D-26, 4.9D-27, 1.8D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961275 5 As dzz 18 -0.703691 5 As dxx + 21 -0.257583 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.179173D+00 Symmetry=b2g + MO Center= 2.2D-22, -3.9D-34, -2.2D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.723705 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.179172D+00 Symmetry=b3g + MO Center= -7.1D-34, 3.0D-22, -3.0D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.723705 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.179171D+00 Symmetry=b1g + MO Center= -1.8D-22, -1.8D-22, 2.4D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.723705 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.179171D+00 Symmetry=ag + MO Center= -1.6D-27, 2.5D-28, -2.7D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961269 5 As dyy 18 -0.703708 5 As dxx + 23 -0.257561 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.107403D-01 Symmetry=ag + MO Center= 9.4D-26, 9.3D-26, -1.0D-25, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.591389 5 As s 5 0.499295 5 As s + 3 -0.413506 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.446483D-03 Symmetry=b1u + MO Center= 1.3D-19, 1.4D-19, -1.2D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.629134 5 As pz 14 -0.500815 5 As pz + 11 0.231140 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.425823D-03 Symmetry=b3u + MO Center= 1.1D-11, 1.1D-19, -1.2D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.629084 5 As px 12 -0.500872 5 As px + 9 0.231156 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.405165D-03 Symmetry=b2u + MO Center= 1.1D-19, 1.1D-11, -1.3D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.629034 5 As py 13 -0.500928 5 As py + 10 0.231173 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.956578D-01 Symmetry=ag + MO Center= -5.6D-26, -1.8D-26, 1.3D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.284147 5 As s 4 -1.710688 5 As s + 24 -0.687018 5 As dxx 27 -0.687044 5 As dyy + 29 -0.686993 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.345223D-01 Symmetry=b1u + MO Center= -7.8D-21, -7.9D-21, 6.5D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.304587 5 As pz 17 1.158678 5 As pz + 11 -0.382470 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.345502D-01 Symmetry=b3u + MO Center= -5.2D-12, -5.3D-21, 6.2D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.304565 5 As px 15 1.158705 5 As px + 9 -0.382460 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.345782D-01 Symmetry=b2u + MO Center= -5.4D-21, -5.3D-12, 6.3D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.304543 5 As py 16 1.158733 5 As py + 10 -0.382450 5 As py + + Vector 23 Occ=0.000000D+00 E= 6.082575D-01 Symmetry=ag + MO Center= -1.4D-26, -1.4D-27, -2.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986860 5 As dzz 24 -0.722403 5 As dxx + 27 -0.264392 5 As dyy 23 -0.224214 5 As dzz + 18 0.164141 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.082589D-01 Symmetry=b2g + MO Center= 2.4D-35, 1.5D-37, 5.8D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769554 5 As dxz 20 -0.402053 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.082667D-01 Symmetry=b3g + MO Center= -3.0D-41, 5.9D-35, -1.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769554 5 As dyz 22 -0.402053 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.082744D-01 Symmetry=b1g + MO Center= -1.8D-35, 2.9D-35, -4.3D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769554 5 As dxy 19 -0.402052 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.082758D-01 Symmetry=ag + MO Center= 1.6D-27, -1.5D-26, 2.7D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986821 5 As dyy 24 -0.722432 5 As dxx + 29 -0.264454 5 As dzz 21 -0.224218 5 As dyy + 18 0.164134 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.417190D+00 Symmetry=ag + MO Center= 2.1D-26, -8.3D-26, 1.1D-26, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.271706 5 As s 24 -1.792956 5 As dxx + 27 -1.792961 5 As dyy 29 -1.792951 5 As dzz + 4 0.891926 5 As s 3 -0.567505 5 As s + 2 0.191650 5 As s 18 -0.169461 5 As dxx + 21 -0.169459 5 As dyy 23 -0.169462 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.961 0.961 0.961 0.961 0.961 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.961 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.499150 -10.338925 -3.160225 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.498943 -10.338754 -3.160188 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.499357 -10.339095 -3.160261 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.611 -0.008 16.389 + 2 2 15 17 b3g -0.611 -0.008 16.390 + 3 2 15 18 b2g -0.611 -0.008 16.390 + 4 1 18 19 b3u -0.383 0.285 18.159 + 5 1 17 19 b2u -0.383 0.285 18.159 + 6 1 16 19 au -0.383 0.285 18.159 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.6 + 2 12 0 0.56E-01 0.38E-01 4.2 + 3 18 0 0.62E-01 0.50E-02 4.2 + 4 24 0 0.19E-01 0.30E-02 4.2 + 5 30 0 0.10E+00 0.34E-02 4.2 + 6 36 0 0.20E-01 0.34E-02 4.3 + 7 42 3 0.21E-02 0.83E-04 4.3 + 8 45 6 0.40E-04 0.13E-06 3.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.245009572784 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.302507413 a.u. 8.2316 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z 0.71017 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10171 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.05209 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16603 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.14887 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.14887 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94048 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.19207 + ---------------------------------------------------------------------------- + Root 2 b3g 0.302521353 a.u. 8.2320 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X 0.71016 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10171 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.05208 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.14886 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12156 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12154 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.14887 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.94048 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.19207 + ---------------------------------------------------------------------------- + Root 3 b2g 0.302535292 a.u. 8.2324 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.71016 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10172 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05208 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.14887 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.14887 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16605 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.94048 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.19206 + ---------------------------------------------------------------------------- + Root 4 b2g 0.403592157 a.u. 10.9823 eV + = 3.7651 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.83575 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18794 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.07431 + Occ. 18 alpha b2u --- Virt. 22 alpha ag -0.99391 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.05713 + ---------------------------------------------------------------------------- + Root 5 b3g 0.403603442 a.u. 10.9826 eV + = 3.7651 + ---------------------------------------------------------------------------- + Transition Moments X 0.83586 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18799 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.07432 + Occ. 17 alpha b3u --- Virt. 22 alpha ag 0.99391 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.05709 + ---------------------------------------------------------------------------- + Root 6 b1g 0.403614727 a.u. 10.9829 eV + = 3.7651 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z -0.83597 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18804 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.07434 + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99392 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.05705 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.245009572784 + Excitation energy = 0.302507412714 + Excited state energy = -2234.942502160070 + + + Task times cpu: 38.7s wall: 38.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 547.9 + Time prior to 1st pass: 547.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.5874281835 -2.24D+03 1.30D-02 2.36D-02 548.7 + 3.03D-03 5.96D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2236.6073437824 -1.99D-02 2.52D-03 2.06D-03 549.4 + 1.54D-03 8.78D-04 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.6085250725 -1.18D-03 1.37D-03 1.49D-04 550.1 + 1.01D-03 8.30D-05 + d= 0,ls=0.0,diis 4 -2236.6087193335 -1.94D-04 1.89D-04 1.87D-06 550.8 + 3.05D-04 6.39D-06 + d= 0,ls=0.0,diis 5 -2236.6087259482 -6.61D-06 2.36D-05 6.70D-08 551.6 + 4.48D-05 1.27D-07 + d= 0,ls=0.0,diis 6 -2236.6087260708 -1.23D-07 2.28D-06 1.00D-09 552.3 + 5.48D-07 5.07D-11 + + + Total DFT energy = -2236.608726070760 + One electron energy = -3112.705614829869 + Coulomb energy = 960.300463155552 + Exchange-Corr. energy = -84.203574396442 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021275 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.036372D+01 Symmetry=b1u + MO Center= -3.4D-26, -3.7D-26, 1.5D-13, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992784 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.165475D+00 Symmetry=ag + MO Center= -9.7D-13, 2.8D-12, 1.1D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164107 5 As s 2 -0.485523 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.019419D+00 Symmetry=b1u + MO Center= -4.5D-24, -4.7D-24, -1.3D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085549 5 As pz 8 0.434335 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.019419D+00 Symmetry=b3u + MO Center= 1.4D-12, 1.0D-24, 4.6D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085549 5 As px 6 0.434335 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.019418D+00 Symmetry=b2u + MO Center= -1.9D-24, -2.3D-12, -8.5D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085549 5 As py 7 0.434335 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.219514D+00 Symmetry=ag + MO Center= 5.2D-29, -5.1D-29, 2.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959449 5 As dzz 18 -0.702359 5 As dxx + 21 -0.257090 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.219514D+00 Symmetry=b2g + MO Center= 7.4D-24, 5.9D-36, -8.7D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720434 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.219513D+00 Symmetry=b3g + MO Center= 5.3D-36, 7.9D-24, -1.1D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720434 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.219512D+00 Symmetry=b1g + MO Center= -5.6D-24, -4.9D-24, -5.9D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720434 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.219512D+00 Symmetry=ag + MO Center= 5.5D-28, -1.1D-27, -1.9D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959445 5 As dyy 18 -0.702369 5 As dxx + 23 -0.257076 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.556577D-01 Symmetry=ag + MO Center= -3.5D-10, -3.3D-10, 3.3D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.612322 5 As s 5 0.426149 5 As s + 3 -0.399771 5 As s + + Vector 16 Occ=1.000000D+00 E=-4.006183D-01 Symmetry=b1u + MO Center= 3.3D-20, 3.3D-20, -3.2D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.847554 5 As pz 11 -0.328876 5 As pz + 17 -0.277813 5 As pz + + Vector 17 Occ=1.000000D+00 E=-4.006090D-01 Symmetry=b3u + MO Center= 3.5D-10, 2.9D-20, -3.5D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.847586 5 As px 9 -0.328885 5 As px + 15 -0.277777 5 As px + + Vector 18 Occ=1.000000D+00 E=-4.005998D-01 Symmetry=b2u + MO Center= 2.7D-20, 3.2D-10, -3.3D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847617 5 As py 10 -0.328893 5 As py + 16 -0.277741 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.718864D-01 Symmetry=b1u + MO Center= 2.1D-21, 2.1D-21, -7.1D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288859 5 As pz 14 1.111035 5 As pz + 11 -0.301145 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.719197D-01 Symmetry=b3u + MO Center= 6.1D-12, 1.5D-21, -1.8D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288867 5 As px 12 1.111011 5 As px + 9 -0.301136 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.719531D-01 Symmetry=b2u + MO Center= 1.5D-21, 5.9D-12, -1.8D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288875 5 As py 13 1.110987 5 As py + 10 -0.301126 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.731922D-01 Symmetry=ag + MO Center= -3.6D-25, -5.1D-25, 2.3D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209926 5 As s 4 -1.723060 5 As s + 24 -0.642759 5 As dxx 27 -0.642805 5 As dyy + 29 -0.642713 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.999571D-01 Symmetry=ag + MO Center= -1.9D-26, -3.5D-27, -1.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986662 5 As dzz 24 -0.722253 5 As dxx + 27 -0.264317 5 As dyy 23 -0.231895 5 As dzz + 18 0.169768 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.999584D-01 Symmetry=b2g + MO Center= 2.9D-36, 8.5D-40, 1.4D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769189 5 As dxz 20 -0.415830 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.999659D-01 Symmetry=b3g + MO Center= -1.6D-37, -5.7D-36, -3.5D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769189 5 As dyz 22 -0.415829 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.999733D-01 Symmetry=b1g + MO Center= 7.2D-36, 8.9D-36, -9.3D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769189 5 As dxy 19 -0.415829 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.999747D-01 Symmetry=ag + MO Center= -2.9D-26, 6.3D-27, -1.2D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986612 5 As dyy 24 -0.722284 5 As dxx + 29 -0.264421 5 As dzz 21 -0.231902 5 As dyy + 18 0.169755 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.385654D+00 Symmetry=ag + MO Center= 1.6D-25, 2.8D-26, 1.2D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.352721 5 As s 24 -1.807267 5 As dxx + 27 -1.807272 5 As dyy 29 -1.807262 5 As dzz + 4 0.850724 5 As s 3 -0.583562 5 As s + 2 0.187903 5 As s 18 -0.164646 5 As dxx + 21 -0.164644 5 As dyy 23 -0.164647 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.035366D+01 Symmetry=b2u + MO Center= 7.3D-26, -2.1D-13, 6.9D-26, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992749 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.148927D+00 Symmetry=ag + MO Center= -1.7D-29, -2.0D-29, -2.0D-29, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.161909 5 As s 2 -0.485728 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.997006D+00 Symmetry=b1u + MO Center= -9.3D-26, -9.8D-26, 1.9D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085432 5 As pz 8 0.434373 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.997005D+00 Symmetry=b3u + MO Center= 2.3D-14, -1.3D-25, -1.1D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085432 5 As px 6 0.434373 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.997004D+00 Symmetry=b2u + MO Center= -1.6D-25, 2.9D-14, -1.5D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085432 5 As py 7 0.434373 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.207428D+00 Symmetry=ag + MO Center= 2.0D-29, 3.7D-30, -2.5D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961546 5 As dzz 18 -0.703889 5 As dxx + 21 -0.257656 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.207428D+00 Symmetry=b2g + MO Center= -1.5D-25, 7.7D-39, -1.3D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724191 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.207427D+00 Symmetry=b3g + MO Center= 8.9D-39, -1.5D-25, -1.4D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724191 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.207427D+00 Symmetry=b1g + MO Center= -1.5D-25, -1.6D-25, 1.1D-38, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724191 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.207426D+00 Symmetry=ag + MO Center= 2.4D-29, -2.3D-29, 7.6D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961540 5 As dyy 18 -0.703907 5 As dxx + 23 -0.257633 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.252121D-01 Symmetry=ag + MO Center= -3.9D-10, -4.8D-10, 5.0D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.591829 5 As s 5 0.498293 5 As s + 3 -0.413563 5 As s + + Vector 16 Occ=0.000000D+00 E=-2.228622D-02 Symmetry=b1u + MO Center= 6.4D-20, 6.5D-20, -5.3D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.625890 5 As pz 14 -0.504462 5 As pz + 11 0.231800 5 As pz + + Vector 17 Occ=0.000000D+00 E=-2.226541D-02 Symmetry=b3u + MO Center= 4.2D-10, 4.2D-20, -5.0D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.625840 5 As px 12 -0.504519 5 As px + 9 0.231816 5 As px + + Vector 18 Occ=0.000000D+00 E=-2.224460D-02 Symmetry=b2u + MO Center= 5.0D-20, 5.0D-10, -6.1D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.625790 5 As py 13 -0.504575 5 As py + 10 0.231833 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.831717D-01 Symmetry=ag + MO Center= 1.3D-09, 1.6D-09, -1.7D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.280565 5 As s 4 -1.711497 5 As s + 24 -0.684961 5 As dxx 27 -0.684987 5 As dyy + 29 -0.684935 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.210420D-01 Symmetry=b1u + MO Center= -3.8D-20, -3.8D-20, 1.7D-09, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.303177 5 As pz 17 1.160433 5 As pz + 11 -0.381271 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.210703D-01 Symmetry=b3u + MO Center= -1.3D-09, -2.3D-20, 3.0D-20, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.303155 5 As px 15 1.160460 5 As px + 9 -0.381261 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.210986D-01 Symmetry=b2u + MO Center= -2.8D-20, -1.6D-09, 3.6D-20, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.303133 5 As py 16 1.160487 5 As py + 10 -0.381251 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.931653D-01 Symmetry=ag + MO Center= 2.5D-26, -2.0D-27, 4.7D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986885 5 As dzz 24 -0.722421 5 As dxx + 27 -0.264398 5 As dyy 23 -0.223048 5 As dzz + 18 0.163288 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.931667D-01 Symmetry=b2g + MO Center= -4.8D-35, 4.5D-37, 2.7D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769599 5 As dxz 20 -0.399964 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.931746D-01 Symmetry=b3g + MO Center= -1.6D-38, 6.7D-38, 8.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769599 5 As dyz 22 -0.399963 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.931824D-01 Symmetry=b1g + MO Center= 6.4D-35, -2.5D-35, -5.5D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769599 5 As dxy 19 -0.399963 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.931839D-01 Symmetry=ag + MO Center= 4.0D-26, -7.4D-26, 1.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986846 5 As dyy 24 -0.722451 5 As dxx + 29 -0.264462 5 As dzz 21 -0.223053 5 As dyy + 18 0.163281 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.401012D+00 Symmetry=ag + MO Center= 1.8D-24, 5.4D-25, -5.7D-25, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.275331 5 As s 24 -1.793661 5 As dxx + 27 -1.793666 5 As dyy 29 -1.793655 5 As dzz + 4 0.889723 5 As s 3 -0.567667 5 As s + 2 0.191213 5 As s 18 -0.169254 5 As dxx + 21 -0.169253 5 As dyy 23 -0.169256 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.960 0.960 0.960 0.960 0.960 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.960 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.422283 -10.265043 -3.157239 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.422080 -10.264878 -3.157202 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.422486 -10.265209 -3.157277 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.625 -0.022 16.406 + 2 2 15 17 b3g -0.625 -0.022 16.407 + 3 2 15 18 b2g -0.625 -0.022 16.408 + 4 1 18 19 b3u -0.401 0.272 18.299 + 5 1 17 19 b2u -0.401 0.272 18.300 + 6 1 16 19 au -0.401 0.272 18.300 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.3 + 2 12 0 0.53E-01 0.40E-01 2.5 + 3 18 0 0.59E-01 0.46E-02 2.5 + 4 24 0 0.21E-01 0.32E-02 2.5 + 5 30 0 0.12E+00 0.37E-02 2.5 + 6 36 0 0.23E-01 0.47E-02 2.5 + 7 42 3 0.23E-02 0.12E-03 2.5 + 8 45 6 0.47E-04 0.16E-06 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.608726070760 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.294945742 a.u. 8.0259 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.69579 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09519 + + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16742 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15012 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15012 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93800 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.20348 + ---------------------------------------------------------------------------- + Root 2 b3g 0.294959527 a.u. 8.0263 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.69578 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09520 + + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15011 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.12258 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.12256 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15012 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.93800 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.20347 + ---------------------------------------------------------------------------- + Root 3 b2g 0.294973312 a.u. 8.0266 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.69577 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09520 + + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15012 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15012 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16745 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93800 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.20346 + ---------------------------------------------------------------------------- + Root 4 b2g 0.406085699 a.u. 11.0502 eV + = 3.7638 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.84294 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19236 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.07574 + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.99457 + ---------------------------------------------------------------------------- + Root 5 b3g 0.406096899 a.u. 11.0505 eV + = 3.7638 + ---------------------------------------------------------------------------- + Transition Moments X -0.84305 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19242 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.07575 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.99457 + ---------------------------------------------------------------------------- + Root 6 b1g 0.406108100 a.u. 11.0508 eV + = 3.7638 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.84316 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19247 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.07576 + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99457 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.608726070760 + Excitation energy = 0.294945741604 + Excited state energy = -2236.313780329155 + + + Task times cpu: 24.7s wall: 24.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 572.6 + Time prior to 1st pass: 572.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.4404307511 -2.24D+03 1.25D-02 2.22D-02 573.6 + 2.85D-03 5.39D-03 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.4592008771 -1.88D-02 2.72D-03 2.09D-03 574.6 + 1.40D-03 7.17D-04 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.4604302725 -1.23D-03 1.36D-03 1.45D-04 575.6 + 8.90D-04 7.11D-05 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.4606131423 -1.83D-04 1.95D-04 1.93D-06 576.6 + 2.94D-04 6.25D-06 + d= 0,ls=0.0,diis 5 -2235.4606197734 -6.63D-06 2.43D-05 6.98D-08 577.5 + 4.74D-05 1.40D-07 + d= 0,ls=0.0,diis 6 -2235.4606199088 -1.35D-07 2.26D-06 1.01D-09 578.5 + 6.42D-07 4.15D-11 + + + Total DFT energy = -2235.460619908766 + One electron energy = -3112.525523941904 + Coulomb energy = 960.111411768135 + Exchange-Corr. energy = -83.046507734996 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021426 + + Total iterative time = 5.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.031423D+01 Symmetry=b1u + MO Center= 2.7D-25, 2.8D-25, 2.1D-13, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992724 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.152433D+00 Symmetry=ag + MO Center= -9.4D-12, -9.1D-12, -1.1D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.164909 5 As s 2 -0.485395 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.003424D+00 Symmetry=b1u + MO Center= -2.5D-22, -2.8D-22, 1.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085406 5 As pz 8 0.434418 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.003424D+00 Symmetry=b3u + MO Center= 6.2D-12, -2.3D-23, -1.2D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085406 5 As px 6 0.434418 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.003424D+00 Symmetry=b2u + MO Center= -2.1D-23, 5.6D-12, -1.2D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085406 5 As py 7 0.434418 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.202812D+00 Symmetry=ag + MO Center= 1.4D-26, 5.5D-27, 1.5D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959231 5 As dzz 18 -0.702198 5 As dxx + 21 -0.257032 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.202812D+00 Symmetry=b2g + MO Center= 2.4D-22, -1.3D-33, -2.9D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720041 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.202812D+00 Symmetry=b3g + MO Center= -1.5D-33, 2.7D-22, -3.4D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720041 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.202811D+00 Symmetry=b1g + MO Center= -1.3D-22, -1.2D-22, 1.3D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720041 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.202811D+00 Symmetry=ag + MO Center= -8.4D-28, 1.0D-27, -5.8D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959226 5 As dyy 18 -0.702210 5 As dxx + 23 -0.257017 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.505478D-01 Symmetry=ag + MO Center= 1.0D-09, 1.1D-09, -1.0D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.605601 5 As s 5 0.426698 5 As s + 3 -0.398436 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.973116D-01 Symmetry=b1u + MO Center= 3.2D-19, 3.2D-19, 1.0D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.845544 5 As pz 11 -0.328604 5 As pz + 17 -0.280144 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.973023D-01 Symmetry=b3u + MO Center= -9.9D-10, 2.6D-19, -3.2D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.845575 5 As px 9 -0.328613 5 As px + 15 -0.280108 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.972930D-01 Symmetry=b2u + MO Center= 2.7D-19, -1.0D-09, -3.4D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.845607 5 As py 10 -0.328621 5 As py + 16 -0.280071 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.770312D-01 Symmetry=ag + MO Center= 8.2D-25, 1.1D-24, -1.4D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.208177 5 As s 4 -1.725517 5 As s + 24 -0.642435 5 As dxx 27 -0.642482 5 As dyy + 29 -0.642389 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.797392D-01 Symmetry=b1u + MO Center= 2.4D-20, 2.5D-20, 2.7D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288355 5 As pz 14 1.112568 5 As pz + 11 -0.301947 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.797728D-01 Symmetry=b3u + MO Center= -2.2D-11, 1.6D-20, -1.9D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288363 5 As px 12 1.112544 5 As px + 9 -0.301937 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.798065D-01 Symmetry=b2u + MO Center= 1.6D-20, -2.2D-11, -2.0D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288371 5 As py 13 1.112520 5 As py + 10 -0.301928 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.016453D-01 Symmetry=ag + MO Center= -1.0D-26, -6.8D-26, -1.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986634 5 As dzz 24 -0.722233 5 As dxx + 27 -0.264309 5 As dyy 23 -0.232799 5 As dzz + 18 0.170429 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.016467D-01 Symmetry=b2g + MO Center= -1.4D-34, -3.0D-37, -2.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769139 5 As dxz 20 -0.417450 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.016541D-01 Symmetry=b3g + MO Center= -8.2D-37, -4.4D-35, -2.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769139 5 As dyz 22 -0.417450 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.016615D-01 Symmetry=b1g + MO Center= 4.7D-35, -4.8D-35, -4.1D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769139 5 As dxy 19 -0.417449 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.016629D-01 Symmetry=ag + MO Center= 1.7D-26, -2.0D-25, -2.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986584 5 As dyy 24 -0.722263 5 As dxx + 29 -0.264413 5 As dzz 21 -0.232806 5 As dyy + 18 0.170417 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.393534D+00 Symmetry=ag + MO Center= 2.5D-25, 4.7D-26, -2.7D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.354024 5 As s 24 -1.807281 5 As dxx + 27 -1.807285 5 As dyy 29 -1.807276 5 As dzz + 4 0.852292 5 As s 3 -0.584345 5 As s + 2 0.188329 5 As s 18 -0.164829 5 As dxx + 21 -0.164828 5 As dyy 23 -0.164830 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.030423D+01 Symmetry=b2u + MO Center= -3.6D-25, -2.7D-13, -3.4D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992688 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.135934D+00 Symmetry=ag + MO Center= -3.9D-12, -5.0D-12, -1.4D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.162876 5 As s 2 -0.485616 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.980884D+00 Symmetry=b1u + MO Center= -2.3D-22, -2.4D-22, 1.5D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085344 5 As pz 8 0.434474 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.980883D+00 Symmetry=b3u + MO Center= 1.1D-12, -9.2D-24, -2.0D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085344 5 As px 6 0.434474 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.980882D+00 Symmetry=b2u + MO Center= -1.5D-23, 2.2D-12, -3.8D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085344 5 As py 7 0.434474 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.190215D+00 Symmetry=ag + MO Center= 4.0D-27, 1.5D-27, 3.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961450 5 As dzz 18 -0.703819 5 As dxx + 21 -0.257631 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.190215D+00 Symmetry=b2g + MO Center= 1.1D-22, -5.7D-34, -1.6D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724019 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.190214D+00 Symmetry=b3g + MO Center= -6.4D-34, 1.1D-22, -1.7D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724019 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.190213D+00 Symmetry=b1g + MO Center= -1.3D-22, -1.3D-22, 1.6D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724019 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.190213D+00 Symmetry=ag + MO Center= -1.9D-27, 2.8D-27, 2.1D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961444 5 As dyy 18 -0.703837 5 As dxx + 23 -0.257606 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.127970D-01 Symmetry=ag + MO Center= 1.8D-27, 1.8D-27, -2.9D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.593181 5 As s 5 0.489906 5 As s + 3 -0.412471 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.051324D-03 Symmetry=b1u + MO Center= 1.6D-20, 1.6D-20, -3.8D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.616375 5 As pz 14 -0.515108 5 As pz + 11 0.235028 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.030577D-03 Symmetry=b3u + MO Center= 3.9D-12, 1.3D-20, -1.6D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.616325 5 As px 12 -0.515164 5 As px + 9 0.235044 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.009830D-03 Symmetry=b2u + MO Center= 1.3D-20, 3.9D-12, -1.6D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.616274 5 As py 13 -0.515220 5 As py + 10 0.235060 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.998503D-01 Symmetry=ag + MO Center= -7.8D-26, -1.1D-26, 5.5D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.276098 5 As s 4 -1.712498 5 As s + 24 -0.682070 5 As dxx 27 -0.682097 5 As dyy + 29 -0.682044 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.372652D-01 Symmetry=b1u + MO Center= -1.0D-21, -1.0D-21, 2.5D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.299007 5 As pz 17 1.165515 5 As pz + 11 -0.379532 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.372940D-01 Symmetry=b3u + MO Center= -1.1D-12, -3.8D-22, 4.7D-22, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.298985 5 As px 15 1.165542 5 As px + 9 -0.379522 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.373228D-01 Symmetry=b2u + MO Center= -3.9D-22, -1.2D-12, 4.9D-22, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.298963 5 As py 16 1.165568 5 As py + 10 -0.379512 5 As py + + Vector 23 Occ=0.000000D+00 E= 6.052034D-01 Symmetry=ag + MO Center= 6.1D-27, 1.1D-27, 7.4D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986877 5 As dzz 24 -0.722415 5 As dxx + 27 -0.264395 5 As dyy 23 -0.223462 5 As dzz + 18 0.163591 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.052048D-01 Symmetry=b2g + MO Center= 1.0D-35, -2.8D-40, 1.1D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769584 5 As dxz 20 -0.400705 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.052128D-01 Symmetry=b3g + MO Center= -1.1D-37, 2.9D-36, 2.6D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769584 5 As dyz 22 -0.400704 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.052207D-01 Symmetry=b1g + MO Center= -5.1D-36, -2.9D-36, -2.2D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769584 5 As dxy 19 -0.400704 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.052221D-01 Symmetry=ag + MO Center= 1.9D-27, -2.8D-27, -4.0D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986837 5 As dyy 24 -0.722444 5 As dxx + 29 -0.264460 5 As dzz 21 -0.223466 5 As dyy + 18 0.163583 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.416934D+00 Symmetry=ag + MO Center= -8.7D-27, -3.3D-26, -7.5D-26, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.280530 5 As s 24 -1.794451 5 As dxx + 27 -1.794456 5 As dyy 29 -1.794446 5 As dzz + 4 0.887397 5 As s 3 -0.569703 5 As s + 2 0.191066 5 As s 18 -0.168615 5 As dxx + 21 -0.168614 5 As dyy 23 -0.168616 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.963 0.963 0.963 1.000 0.963 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.963 0.963 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.452144 -10.296859 -3.155285 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.451939 -10.296692 -3.155248 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.452349 -10.297026 -3.155323 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.613 -0.008 16.456 + 2 2 15 17 b3g -0.613 -0.008 16.457 + 3 2 15 18 b2g -0.613 -0.008 16.457 + 4 1 18 19 b2g -0.397 0.277 18.349 + 5 1 17 19 b3g -0.397 0.277 18.350 + 6 1 16 19 b1g -0.397 0.277 18.350 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 3.7 + 2 12 0 0.32E-01 0.41E-01 4.3 + 3 18 0 0.58E-02 0.95E-03 4.3 + 4 24 0 0.66E-03 0.80E-05 4.3 + 5 30 6 0.39E-04 0.52E-07 4.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.460619908766 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.292989822 a.u. 7.9727 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.70574 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09729 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05228 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16746 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15015 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15015 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93777 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.20134 + ---------------------------------------------------------------------------- + Root 2 b3g 0.293003554 a.u. 7.9730 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.70573 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09729 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05228 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15015 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.12261 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.12259 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15015 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.93777 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.20133 + ---------------------------------------------------------------------------- + Root 3 b2g 0.293017285 a.u. 7.9734 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.70572 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09729 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05227 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15015 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15015 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16748 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93777 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.20132 + ---------------------------------------------------------------------------- + Root 4 b2g 0.405324410 a.u. 11.0294 eV + = 3.7635 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.83401 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18795 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.07591 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99412 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.05647 + ---------------------------------------------------------------------------- + Root 5 b3g 0.405335493 a.u. 11.0297 eV + = 3.7635 + ---------------------------------------------------------------------------- + Transition Moments X -0.83412 Y 0.00001 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18801 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.07592 + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99413 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.05643 + ---------------------------------------------------------------------------- + Root 6 b1g 0.405346577 a.u. 11.0300 eV + = 3.7635 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z 0.83422 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18806 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.07594 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99413 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.05640 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.460619908766 + Excitation energy = 0.292989821654 + Excited state energy = -2235.167630087111 + + + Task times cpu: 27.8s wall: 27.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 600.4 + Time prior to 1st pass: 600.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3582966771 -2.24D+03 1.27D-02 2.26D-02 601.4 + 3.37D-03 5.62D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.3779093865 -1.96D-02 2.82D-03 2.24D-03 602.4 + 1.18D-03 6.64D-04 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.3791408880 -1.23D-03 1.35D-03 1.48D-04 603.4 + 7.91D-04 6.28D-05 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.3793140748 -1.73D-04 1.79D-04 1.72D-06 604.4 + 3.08D-04 6.52D-06 + d= 0,ls=0.0,diis 5 -2235.3793207577 -6.68D-06 2.75D-05 7.38D-08 605.4 + 5.60D-05 1.73D-07 + d= 0,ls=0.0,diis 6 -2235.3793209283 -1.71D-07 2.26D-06 1.03D-09 606.4 + 5.43D-07 4.67D-11 + + + Total DFT energy = -2235.379320928301 + One electron energy = -3112.617128633713 + Coulomb energy = 960.206991268875 + Exchange-Corr. energy = -82.969183563463 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021190 + + Total iterative time = 6.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.031488D+01 Symmetry=b1u + MO Center= -4.2D-25, -4.3D-25, -3.7D-13, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992733 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.148624D+00 Symmetry=ag + MO Center= -1.1D-11, -2.0D-11, 2.5D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.165683 5 As s 2 -0.485360 5 As s + + Vector 7 Occ=1.000000D+00 E=-6.000956D+00 Symmetry=b1u + MO Center= 2.4D-23, 2.7D-23, -2.3D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085455 5 As pz 8 0.434414 5 As pz + + Vector 8 Occ=1.000000D+00 E=-6.000956D+00 Symmetry=b3u + MO Center= 9.5D-12, -6.9D-23, -1.1D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085455 5 As px 6 0.434414 5 As px + + Vector 9 Occ=1.000000D+00 E=-6.000956D+00 Symmetry=b2u + MO Center= -1.3D-22, 1.9D-11, -2.4D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085455 5 As py 7 0.434414 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.199826D+00 Symmetry=ag + MO Center= 2.4D-27, -9.4D-29, 8.6D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959247 5 As dzz 18 -0.702211 5 As dxx + 21 -0.257036 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.199826D+00 Symmetry=b2g + MO Center= 4.1D-23, -3.2D-34, -8.3D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720071 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.199825D+00 Symmetry=b3g + MO Center= -3.4D-34, 4.7D-23, -1.0D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720071 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.199824D+00 Symmetry=b1g + MO Center= -7.3D-23, -6.5D-23, 2.7D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720071 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.199824D+00 Symmetry=ag + MO Center= 7.6D-29, -1.3D-27, 1.4D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959243 5 As dyy 18 -0.702221 5 As dxx + 23 -0.257022 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.484284D-01 Symmetry=ag + MO Center= 2.5D-10, 6.3D-11, 3.1D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.603759 5 As s 5 0.421630 5 As s + 3 -0.397073 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.959043D-01 Symmetry=b1u + MO Center= -2.6D-22, 5.1D-24, -4.9D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.847010 5 As pz 11 -0.328910 5 As pz + 17 -0.278445 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.958950D-01 Symmetry=b3u + MO Center= -2.4D-10, 1.3D-20, -1.9D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.847041 5 As px 9 -0.328918 5 As px + 15 -0.278409 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.958857D-01 Symmetry=b2u + MO Center= 4.9D-21, -4.8D-11, -6.8D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847072 5 As py 10 -0.328926 5 As py + 16 -0.278373 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.825415D-01 Symmetry=ag + MO Center= 1.9D-24, 2.2D-24, -2.7D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.206230 5 As s 4 -1.726265 5 As s + 24 -0.641436 5 As dxx 27 -0.641485 5 As dyy + 29 -0.641388 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.827348D-01 Symmetry=b1u + MO Center= 3.8D-21, 3.6D-21, 1.8D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288723 5 As pz 14 1.111452 5 As pz + 11 -0.301438 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.827683D-01 Symmetry=b3u + MO Center= -1.2D-11, 1.7D-21, -2.6D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288731 5 As px 12 1.111428 5 As px + 9 -0.301428 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.828017D-01 Symmetry=b2u + MO Center= 2.0D-21, -1.4D-11, -2.8D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288739 5 As py 13 1.111404 5 As py + 10 -0.301419 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.015879D-01 Symmetry=ag + MO Center= 2.0D-26, 1.8D-27, -9.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986637 5 As dzz 24 -0.722234 5 As dxx + 27 -0.264308 5 As dyy 23 -0.232730 5 As dzz + 18 0.170379 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.015893D-01 Symmetry=b2g + MO Center= -2.0D-37, -5.3D-39, -3.2D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769142 5 As dxz 20 -0.417327 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.015967D-01 Symmetry=b3g + MO Center= -8.3D-38, 5.3D-36, -5.7D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769142 5 As dyz 22 -0.417327 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.016042D-01 Symmetry=b1g + MO Center= -2.8D-36, -2.9D-36, -5.7D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769142 5 As dxy 19 -0.417327 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.016055D-01 Symmetry=ag + MO Center= 3.2D-27, -8.9D-27, -1.1D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986585 5 As dyy 24 -0.722265 5 As dxx + 29 -0.264416 5 As dzz 21 -0.232738 5 As dyy + 18 0.170366 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.395555D+00 Symmetry=ag + MO Center= 4.1D-26, 4.0D-25, -4.8D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.356486 5 As s 24 -1.807575 5 As dxx + 27 -1.807580 5 As dyy 29 -1.807570 5 As dzz + 4 0.852513 5 As s 3 -0.585008 5 As s + 2 0.188536 5 As s 18 -0.164908 5 As dxx + 21 -0.164906 5 As dyy 23 -0.164909 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.030490D+01 Symmetry=b2u + MO Center= 3.0D-25, 2.5D-13, 2.8D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992698 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.132260D+00 Symmetry=ag + MO Center= 1.0D-28, 9.4D-29, 1.1D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.163716 5 As s 2 -0.485589 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.978397D+00 Symmetry=b1u + MO Center= -1.5D-24, -1.6D-24, -9.0D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085414 5 As pz 8 0.434477 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.978396D+00 Symmetry=b3u + MO Center= -8.4D-14, -1.5D-24, -1.4D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085414 5 As px 6 0.434477 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.978395D+00 Symmetry=b2u + MO Center= -1.4D-24, -7.7D-14, -1.3D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085414 5 As py 7 0.434477 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.187048D+00 Symmetry=ag + MO Center= 1.5D-28, 4.6D-29, -1.9D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961529 5 As dzz 18 -0.703877 5 As dxx + 21 -0.257652 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.187048D+00 Symmetry=b2g + MO Center= -1.5D-24, -3.1D-37, -1.5D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724161 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.187047D+00 Symmetry=b3g + MO Center= -3.2D-37, -1.5D-24, -1.5D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724161 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.187046D+00 Symmetry=b1g + MO Center= -1.6D-24, -1.6D-24, -3.5D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724161 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.187046D+00 Symmetry=ag + MO Center= 1.1D-28, -1.1D-28, 3.7D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961523 5 As dyy 18 -0.703894 5 As dxx + 23 -0.257628 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.051554D-01 Symmetry=ag + MO Center= 1.0D-09, 1.4D-09, -1.4D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.604102 5 As s 5 0.466969 5 As s + 3 -0.410962 5 As s + + Vector 16 Occ=0.000000D+00 E= 6.044351D-03 Symmetry=b1u + MO Center= 3.8D-19, 4.1D-19, 1.6D-09, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.591948 5 As pz 14 0.542072 5 As pz + 11 -0.242775 5 As pz + + Vector 17 Occ=0.000000D+00 E= 6.064531D-03 Symmetry=b3u + MO Center= -1.1D-09, 2.3D-19, -2.8D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.591898 5 As px 12 0.542126 5 As px + 9 -0.242791 5 As px + + Vector 18 Occ=0.000000D+00 E= 6.084710D-03 Symmetry=b2u + MO Center= 2.9D-19, -1.5D-09, -3.9D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.591849 5 As py 13 0.542179 5 As py + 10 -0.242806 5 As py + + Vector 19 Occ=0.000000D+00 E= 3.212311D-01 Symmetry=ag + MO Center= -2.4D-24, -2.7D-24, 1.5D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.264831 5 As s 4 -1.712674 5 As s + 24 -0.674079 5 As dxx 27 -0.674108 5 As dyy + 29 -0.674051 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.520912D-01 Symmetry=b1u + MO Center= -1.7D-20, -1.9D-20, -1.1D-10, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.287987 5 As pz 17 1.178109 5 As pz + 11 -0.374424 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.521201D-01 Symmetry=b3u + MO Center= 9.5D-11, -1.3D-20, 1.5D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.287965 5 As px 15 1.178134 5 As px + 9 -0.374413 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.521490D-01 Symmetry=b2u + MO Center= -1.1D-20, 8.3D-11, 1.5D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.287942 5 As py 16 1.178158 5 As py + 10 -0.374403 5 As py + + Vector 23 Occ=0.000000D+00 E= 6.142067D-01 Symmetry=ag + MO Center= -6.8D-26, -8.0D-27, 9.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986885 5 As dzz 24 -0.722419 5 As dxx + 27 -0.264395 5 As dyy 23 -0.223121 5 As dzz + 18 0.163342 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.142082D-01 Symmetry=b2g + MO Center= 1.9D-34, -5.3D-36, 2.2D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769597 5 As dxz 20 -0.400095 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.142163D-01 Symmetry=b3g + MO Center= 3.3D-36, 1.9D-34, -7.0D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769597 5 As dyz 22 -0.400094 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.142245D-01 Symmetry=b1g + MO Center= -8.1D-35, 5.7D-35, 4.3D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769597 5 As dxy 19 -0.400094 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.142259D-01 Symmetry=ag + MO Center= 4.6D-26, -1.8D-25, -5.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986844 5 As dyy 24 -0.722450 5 As dxx + 29 -0.264464 5 As dzz 21 -0.223126 5 As dyy + 18 0.163334 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.427157D+00 Symmetry=ag + MO Center= 6.3D-26, -3.4D-25, 8.7D-25, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.294341 5 As s 24 -1.796917 5 As dxx + 27 -1.796922 5 As dyy 29 -1.796911 5 As dzz + 4 0.879161 5 As s 3 -0.573233 5 As s + 2 0.190266 5 As s 18 -0.167279 5 As dxx + 21 -0.167278 5 As dyy 23 -0.167281 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.968 0.968 0.968 1.000 0.968 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.968 0.968 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.421158 -10.282008 -3.139150 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.420954 -10.281842 -3.139112 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.421362 -10.282174 -3.139188 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.605 0.006 16.632 + 2 2 15 17 b3g -0.605 0.006 16.632 + 3 2 15 18 b2g -0.605 0.006 16.633 + 4 1 18 19 b2g -0.396 0.283 18.461 + 5 1 17 19 b3g -0.396 0.283 18.461 + 6 1 16 19 b1g -0.396 0.283 18.461 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 3.8 + 2 12 0 0.32E-01 0.40E-01 4.4 + 3 18 0 0.61E-02 0.97E-03 4.4 + 4 24 0 0.69E-03 0.87E-05 4.4 + 5 30 6 0.39E-04 0.58E-07 4.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.379320928301 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.292062439 a.u. 7.9474 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.69079 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09291 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05266 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.16990 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15234 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15234 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.93874 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.19094 + ---------------------------------------------------------------------------- + Root 2 b3g 0.292076026 a.u. 7.9478 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.69078 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09292 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05266 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15234 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12439 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12438 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15234 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.93874 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.19093 + ---------------------------------------------------------------------------- + Root 3 b2g 0.292089611 a.u. 7.9482 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.69078 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09292 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05265 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15234 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15234 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.16992 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.93874 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.19092 + ---------------------------------------------------------------------------- + Root 4 b2g 0.407570735 a.u. 11.0906 eV + = 3.7642 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.83882 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19118 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.07822 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99387 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.05576 + ---------------------------------------------------------------------------- + Root 5 b3g 0.407581680 a.u. 11.0909 eV + = 3.7642 + ---------------------------------------------------------------------------- + Transition Moments X 0.83893 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19124 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.07824 + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99387 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.05573 + ---------------------------------------------------------------------------- + Root 6 b1g 0.407592626 a.u. 11.0912 eV + = 3.7642 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.83904 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19129 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.07825 + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99387 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.05569 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.379320928301 + Excitation energy = 0.292062439219 + Excited state energy = -2235.087258489082 + + + Task times cpu: 28.3s wall: 28.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 628.8 + Time prior to 1st pass: 628.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2248256185 -2.24D+03 1.27D-02 2.26D-02 629.8 + 3.38D-03 5.50D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.2443906360 -1.96D-02 2.86D-03 2.25D-03 630.8 + 1.17D-03 6.54D-04 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.2456336996 -1.24D-03 1.35D-03 1.47D-04 631.8 + 7.82D-04 6.21D-05 + d= 0,ls=0.0,diis 4 -2235.2458055192 -1.72D-04 1.78D-04 1.71D-06 632.8 + 3.08D-04 6.53D-06 + d= 0,ls=0.0,diis 5 -2235.2458121878 -6.67D-06 2.75D-05 7.38D-08 633.8 + 5.60D-05 1.73D-07 + d= 0,ls=0.0,diis 6 -2235.2458123588 -1.71D-07 2.24D-06 1.01D-09 634.8 + 5.04D-07 4.69D-11 + + + Total DFT energy = -2235.245812358780 + One electron energy = -3112.601393934315 + Coulomb energy = 960.190566165024 + Exchange-Corr. energy = -82.834984589489 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021179 + + Total iterative time = 6.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-5.030875D+01 Symmetry=b1u + MO Center= -7.3D-25, -7.4D-25, -5.7D-13, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992721 5 As pz + + Vector 6 Occ=1.000000D+00 E=-8.147761D+00 Symmetry=ag + MO Center= -1.3D-28, -1.2D-28, -9.9D-29, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.165807 5 As s 2 -0.485357 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.999773D+00 Symmetry=b1u + MO Center= -2.1D-24, -2.1D-24, -1.0D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085451 5 As pz 8 0.434437 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.999773D+00 Symmetry=b3u + MO Center= -9.4D-14, -2.0D-24, -1.9D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085451 5 As px 6 0.434437 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.999773D+00 Symmetry=b2u + MO Center= -1.8D-24, -8.9D-14, -1.8D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085451 5 As py 7 0.434437 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.198607D+00 Symmetry=ag + MO Center= 6.5D-29, 1.9D-29, -9.2D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959237 5 As dzz 18 -0.702203 5 As dxx + 21 -0.257033 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.198607D+00 Symmetry=b2g + MO Center= -2.1D-24, -5.0D-37, -2.1D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720053 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.198606D+00 Symmetry=b3g + MO Center= -5.1D-37, -2.1D-24, -2.2D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720053 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.198606D+00 Symmetry=b1g + MO Center= -2.2D-24, -2.2D-24, -5.2D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720053 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.198605D+00 Symmetry=ag + MO Center= 4.0D-29, -8.4D-29, 2.8D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959233 5 As dyy 18 -0.702214 5 As dxx + 23 -0.257019 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-8.480430D-01 Symmetry=ag + MO Center= 9.7D-11, -6.2D-11, 1.5D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.602991 5 As s 5 0.420595 5 As s + 3 -0.396517 5 As s + + Vector 16 Occ=1.000000D+00 E=-3.957826D-01 Symmetry=b1u + MO Center= -9.4D-21, -8.2D-21, -1.7D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.846982 5 As pz 11 -0.328910 5 As pz + 17 -0.278478 5 As pz + + Vector 17 Occ=1.000000D+00 E=-3.957733D-01 Symmetry=b3u + MO Center= -8.5D-11, 2.8D-21, -4.7D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.847013 5 As px 9 -0.328918 5 As px + 15 -0.278441 5 As px + + Vector 18 Occ=1.000000D+00 E=-3.957641D-01 Symmetry=b2u + MO Center= -2.5D-21, 7.6D-11, 3.6D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847045 5 As py 10 -0.328927 5 As py + 16 -0.278405 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.832209D-01 Symmetry=b1u + MO Center= 3.1D-21, 2.7D-21, 1.7D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288716 5 As pz 14 1.111473 5 As pz + 11 -0.301452 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.832431D-01 Symmetry=ag + MO Center= 3.6D-24, 4.2D-24, 3.3D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.207057 5 As s 4 -1.726200 5 As s + 24 -0.641939 5 As dxx 27 -0.641987 5 As dyy + 29 -0.641890 5 As dzz + + Vector 21 Occ=0.000000D+00 E= 2.832543D-01 Symmetry=b3u + MO Center= -1.1D-11, 1.3D-21, -2.1D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288724 5 As px 12 1.111449 5 As px + 9 -0.301443 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.832877D-01 Symmetry=b2u + MO Center= 1.5D-21, -1.3D-11, -2.2D-21, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288732 5 As py 13 1.111425 5 As py + 10 -0.301433 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.013310D-01 Symmetry=ag + MO Center= 1.6D-28, 3.3D-28, -1.2D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986636 5 As dzz 24 -0.722233 5 As dxx + 27 -0.264307 5 As dyy 23 -0.232772 5 As dzz + 18 0.170410 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.013324D-01 Symmetry=b2g + MO Center= -1.9D-37, 1.2D-37, 2.7D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769140 5 As dxz 20 -0.417403 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.013398D-01 Symmetry=b3g + MO Center= -1.0D-37, 5.8D-36, 2.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769140 5 As dyz 22 -0.417403 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.013472D-01 Symmetry=b1g + MO Center= 1.6D-36, -5.7D-36, -7.2D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769140 5 As dxy 19 -0.417402 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.013486D-01 Symmetry=ag + MO Center= 4.5D-27, -2.2D-27, -7.7D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986584 5 As dyy 24 -0.722264 5 As dxx + 29 -0.264416 5 As dzz 21 -0.232780 5 As dyy + 18 0.170397 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.396241D+00 Symmetry=ag + MO Center= -4.0D-25, -7.3D-25, 8.0D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.355833 5 As s 24 -1.807387 5 As dxx + 27 -1.807392 5 As dyy 29 -1.807382 5 As dzz + 4 0.853360 5 As s 3 -0.585122 5 As s + 2 0.188665 5 As s 18 -0.164937 5 As dxx + 21 -0.164935 5 As dyy 23 -0.164938 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-5.029876D+01 Symmetry=b2u + MO Center= 5.2D-25, 4.1D-13, 5.1D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992686 5 As py + + Vector 6 Occ=1.000000D+00 E=-8.131403D+00 Symmetry=ag + MO Center= -2.1D-28, -1.9D-28, -2.3D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.163851 5 As s 2 -0.485587 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.977207D+00 Symmetry=b1u + MO Center= -2.0D-24, -2.0D-24, -1.0D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085412 5 As pz 8 0.434501 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.977206D+00 Symmetry=b3u + MO Center= -9.0D-14, -1.8D-24, -1.7D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085412 5 As px 6 0.434501 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.977205D+00 Symmetry=b2u + MO Center= -1.7D-24, -8.3D-14, -1.6D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085412 5 As py 7 0.434501 5 As py + + Vector 10 Occ=1.000000D+00 E=-2.185804D+00 Symmetry=ag + MO Center= -2.8D-29, -1.1D-29, 9.7D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.961526 5 As dzz 18 -0.703875 5 As dxx + 21 -0.257651 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-2.185804D+00 Symmetry=b2g + MO Center= -1.9D-24, -4.4D-37, -1.9D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.724155 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-2.185803D+00 Symmetry=b3g + MO Center= -4.4D-37, -1.9D-24, -1.9D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.724155 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-2.185802D+00 Symmetry=b1g + MO Center= -1.9D-24, -1.9D-24, -4.6D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.724156 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-2.185802D+00 Symmetry=ag + MO Center= -4.5D-30, -3.2D-29, -1.3D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.961520 5 As dyy 18 -0.703892 5 As dxx + 23 -0.257628 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.042986D-01 Symmetry=ag + MO Center= 1.2D-09, 1.5D-09, -1.5D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.603960 5 As s 5 0.465420 5 As s + 3 -0.410365 5 As s + + Vector 16 Occ=0.000000D+00 E= 6.830703D-03 Symmetry=b1u + MO Center= 4.1D-19, 4.3D-19, 1.6D-09, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.591691 5 As pz 14 0.542353 5 As pz + 11 -0.242858 5 As pz + + Vector 17 Occ=0.000000D+00 E= 6.850888D-03 Symmetry=b3u + MO Center= -1.3D-09, 2.7D-19, -3.3D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.591642 5 As px 12 0.542406 5 As px + 9 -0.242874 5 As px + + Vector 18 Occ=0.000000D+00 E= 6.871071D-03 Symmetry=b2u + MO Center= 3.2D-19, -1.6D-09, -4.1D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.591592 5 As py 13 0.542460 5 As py + 10 -0.242889 5 As py + + Vector 19 Occ=0.000000D+00 E= 3.224717D-01 Symmetry=ag + MO Center= -1.4D-24, -1.6D-24, -3.8D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.266282 5 As s 4 -1.712231 5 As s + 24 -0.674859 5 As dxx 27 -0.674887 5 As dyy + 29 -0.674830 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 3.527934D-01 Symmetry=b1u + MO Center= -1.7D-20, -1.8D-20, -1.0D-10, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.287869 5 As pz 17 1.178238 5 As pz + 11 -0.374373 5 As pz + + Vector 21 Occ=0.000000D+00 E= 3.528223D-01 Symmetry=b3u + MO Center= 8.9D-11, -1.2D-20, 1.5D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.287846 5 As px 15 1.178263 5 As px + 9 -0.374363 5 As px + + Vector 22 Occ=0.000000D+00 E= 3.528512D-01 Symmetry=b2u + MO Center= -1.0D-20, 7.5D-11, 1.3D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.287824 5 As py 16 1.178287 5 As py + 10 -0.374353 5 As py + + Vector 23 Occ=0.000000D+00 E= 6.147174D-01 Symmetry=ag + MO Center= 1.1D-25, 3.1D-26, -2.9D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986885 5 As dzz 24 -0.722419 5 As dxx + 27 -0.264395 5 As dyy 23 -0.223134 5 As dzz + 18 0.163351 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 6.147188D-01 Symmetry=b2g + MO Center= -1.4D-34, -7.7D-36, 2.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769596 5 As dxz 20 -0.400118 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 6.147270D-01 Symmetry=b3g + MO Center= 8.0D-36, 9.1D-35, -3.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769596 5 As dyz 22 -0.400118 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 6.147351D-01 Symmetry=b1g + MO Center= 2.6D-36, -9.6D-36, -2.6D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769596 5 As dxy 19 -0.400117 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 6.147366D-01 Symmetry=ag + MO Center= -1.7D-26, 3.0D-25, 1.2D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986843 5 As dyy 24 -0.722450 5 As dxx + 29 -0.264464 5 As dzz 21 -0.223139 5 As dyy + 18 0.163343 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.428320D+00 Symmetry=ag + MO Center= -7.8D-26, -3.4D-25, 9.0D-26, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.293143 5 As s 24 -1.796618 5 As dxx + 27 -1.796623 5 As dyy 29 -1.796612 5 As dzz + 4 0.880143 5 As s 3 -0.573378 5 As s + 2 0.190383 5 As s 18 -0.167246 5 As dxx + 21 -0.167245 5 As dyy 23 -0.167248 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 19 + overlap 1.000 1.000 1.000 1.000 1.000 0.968 0.968 0.968 0.968 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.968 0.968 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.422527 -10.283252 -3.139275 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.422323 -10.283086 -3.139237 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.422731 -10.283418 -3.139313 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.604 0.007 16.630 + 2 2 15 17 b3g -0.604 0.007 16.630 + 3 2 15 18 b2g -0.604 0.007 16.631 + 4 1 18 19 b3u -0.396 0.283 18.476 + 5 1 17 19 b2u -0.396 0.283 18.476 + 6 1 16 19 au -0.396 0.283 18.477 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 3.8 + 2 12 0 0.52E-01 0.40E-01 4.4 + 3 18 0 0.59E-01 0.45E-02 4.4 + 4 24 0 0.24E-01 0.33E-02 4.4 + 5 30 0 0.12E+00 0.65E-02 4.4 + 6 36 0 0.23E-01 0.49E-02 4.4 + 7 42 3 0.23E-02 0.12E-03 4.4 + 8 45 6 0.48E-04 0.16E-06 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.245812358780 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.289184097 a.u. 7.8691 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.69370 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09277 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.05240 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.16886 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15140 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15140 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93905 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.19230 + ---------------------------------------------------------------------------- + Root 2 b3g 0.289197668 a.u. 7.8695 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.69369 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09278 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05240 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15140 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.12363 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.12361 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15141 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.93904 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.19229 + ---------------------------------------------------------------------------- + Root 3 b2g 0.289211239 a.u. 7.8698 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.69368 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09278 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05240 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15140 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15140 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.16888 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93904 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.19228 + ---------------------------------------------------------------------------- + Root 4 b2g 0.407876229 a.u. 11.0989 eV + = 3.7642 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.83995 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19184 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.07874 + Occ. 18 alpha b2u --- Virt. 20 alpha ag -0.99389 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.05453 + ---------------------------------------------------------------------------- + Root 5 b3g 0.407887174 a.u. 11.0992 eV + = 3.7642 + ---------------------------------------------------------------------------- + Transition Moments X 0.84006 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19190 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.07875 + Occ. 17 alpha b3u --- Virt. 20 alpha ag 0.99389 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.05450 + ---------------------------------------------------------------------------- + Root 6 b1g 0.407898119 a.u. 11.0995 eV + = 3.7642 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.84016 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19195 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.07876 + Occ. 16 alpha b1u --- Virt. 20 alpha ag -0.99389 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.05447 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.245812358780 + Excitation energy = 0.289184097070 + Excited state energy = -2234.956628261710 + + + Task times cpu: 40.4s wall: 40.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 669.1 + Time prior to 1st pass: 669.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3640733420 -2.24D+03 1.81D-02 7.39D-02 670.2 + 5.89D-03 5.63D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.3842677751 -2.02D-02 4.37D-03 2.32D-03 671.3 + 3.10D-03 1.31D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.3855266913 -1.26D-03 1.13D-03 4.30D-04 672.3 + 5.92D-04 3.52D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.3857153347 -1.89D-04 5.49D-05 3.50D-07 673.4 + 3.25D-05 1.21D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.3857155817 -2.47D-07 2.48D-06 3.93D-09 674.4 + 1.18D-05 1.00D-08 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.3857155883 -6.57D-09 2.12D-07 4.64D-12 675.4 + 2.08D-07 4.48D-12 + + + Total DFT energy = -2235.385715588275 + One electron energy = -3111.539931532040 + Coulomb energy = 959.051244541699 + Exchange-Corr. energy = -82.897028597935 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022150 + + Total iterative time = 6.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.823024D+01 Symmetry=b2u + MO Center= -5.3D-24, 1.4D-12, -5.0D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992988 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.072585D+00 Symmetry=ag + MO Center= 1.7D-11, 1.9D-11, 4.5D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137092 5 As s 2 -0.487734 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.128585D+00 Symmetry=b1u + MO Center= -3.5D-21, -3.5D-21, -5.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083798 5 As pz 8 0.433205 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.128584D+00 Symmetry=b3u + MO Center= -7.0D-12, -1.3D-24, -5.4D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083798 5 As px 6 0.433205 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.128584D+00 Symmetry=b2u + MO Center= 1.6D-24, -8.4D-12, -6.3D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083798 5 As py 7 0.433205 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.693317D+00 Symmetry=ag + MO Center= -1.3D-26, -4.9D-27, -8.1D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956890 5 As dzz 18 -0.700487 5 As dxx + 21 -0.256403 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.693317D+00 Symmetry=b2g + MO Center= 3.5D-21, 5.6D-32, -4.3D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.715846 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.693316D+00 Symmetry=b3g + MO Center= 5.5D-32, 3.5D-21, -4.3D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.715846 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.693315D+00 Symmetry=b1g + MO Center= -6.6D-22, -6.5D-22, -6.4D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.715846 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.693315D+00 Symmetry=ag + MO Center= 1.4D-27, -3.0D-27, -1.3D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956887 5 As dyy 18 -0.700495 5 As dxx + 23 -0.256392 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.074010D-01 Symmetry=ag + MO Center= -5.5D-11, -5.5D-11, 5.6D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642661 5 As s 5 0.425225 5 As s + 3 -0.414295 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.547976D-01 Symmetry=b1u + MO Center= 3.3D-19, 3.4D-19, -3.0D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.833751 5 As pz 11 -0.328357 5 As pz + 17 -0.293731 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.547859D-01 Symmetry=b3u + MO Center= 2.9D-11, 2.7D-19, -3.4D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.833787 5 As px 9 -0.328366 5 As px + 15 -0.293691 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.547741D-01 Symmetry=b2u + MO Center= 2.8D-19, 2.9D-11, -3.4D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.833822 5 As py 10 -0.328376 5 As py + 16 -0.293651 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.756848D-01 Symmetry=ag + MO Center= 6.0D-11, 7.0D-11, -3.8D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090713 5 As s 4 -1.747628 5 As s + 24 -0.575460 5 As dxx 27 -0.575515 5 As dyy + 29 -0.575405 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.833066D-01 Symmetry=b1u + MO Center= 3.1D-20, 3.1D-20, 3.6D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.285331 5 As pz 14 1.121448 5 As pz + 11 -0.307970 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.833418D-01 Symmetry=b3u + MO Center= -4.4D-11, 2.0D-20, -2.4D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.285340 5 As px 12 1.121421 5 As px + 9 -0.307960 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.833770D-01 Symmetry=b2u + MO Center= 2.0D-20, -5.4D-11, -2.5D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.285350 5 As py 13 1.121395 5 As py + 10 -0.307949 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.631861D-01 Symmetry=ag + MO Center= 2.1D-26, 2.3D-27, 1.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986289 5 As dzz 24 -0.721978 5 As dxx + 27 -0.264212 5 As dyy 23 -0.242236 5 As dzz + 18 0.177338 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.631875D-01 Symmetry=b2g + MO Center= 9.3D-35, 6.8D-39, 1.6D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768517 5 As dxz 20 -0.434372 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.631951D-01 Symmetry=b3g + MO Center= -6.8D-39, -4.2D-35, 9.1D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768517 5 As dyz 22 -0.434372 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.632028D-01 Symmetry=b1g + MO Center= -4.2D-35, -1.4D-34, -1.1D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768517 5 As dxy 19 -0.434371 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.632042D-01 Symmetry=ag + MO Center= 3.2D-26, -3.6D-26, -4.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986236 5 As dyy 24 -0.722010 5 As dxx + 29 -0.264325 5 As dzz 21 -0.242243 5 As dyy + 18 0.177325 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.167811D+00 Symmetry=ag + MO Center= -8.9D-26, -1.3D-25, 2.4D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.453780 5 As s 24 -1.823575 5 As dxx + 27 -1.823580 5 As dyy 29 -1.823569 5 As dzz + 4 0.766889 5 As s 3 -0.622710 5 As s + 2 0.180515 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.822499D+01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992983 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.064691D+00 Symmetry=ag + MO Center= 1.3D-11, 1.5D-11, 5.6D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136759 5 As s 2 -0.487933 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.118672D+00 Symmetry=b1u + MO Center= -4.4D-21, -4.4D-21, -6.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084238 5 As pz 8 0.433357 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.118670D+00 Symmetry=b3u + MO Center= -4.4D-12, -9.8D-24, -3.2D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084238 5 As px 6 0.433357 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.118669D+00 Symmetry=b2u + MO Center= -1.3D-23, -5.9D-12, -4.3D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084238 5 As py 7 0.433357 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.682173D+00 Symmetry=ag + MO Center= -3.6D-25, -1.3D-25, -3.7D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958621 5 As dzz 18 -0.701751 5 As dxx + 21 -0.256870 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.682173D+00 Symmetry=b2g + MO Center= 2.6D-21, 5.5D-32, -3.6D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718947 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.682172D+00 Symmetry=b3g + MO Center= 5.2D-32, 2.6D-21, -3.6D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718948 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.682171D+00 Symmetry=b1g + MO Center= -7.1D-22, -7.0D-22, -8.4D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718948 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.682171D+00 Symmetry=ag + MO Center= -3.9D-26, 5.4D-26, 1.0D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958616 5 As dyy 18 -0.701764 5 As dxx + 23 -0.256852 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.926754D-01 Symmetry=ag + MO Center= -4.8D-09, -4.8D-09, 4.9D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648654 5 As s 5 0.474795 5 As s + 3 -0.432199 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.053990D-01 Symmetry=b1u + MO Center= 5.7D-18, 5.8D-18, -4.9D-09, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.740696 5 As pz 17 -0.396325 5 As pz + 11 -0.301565 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.053834D-01 Symmetry=b3u + MO Center= 4.9D-09, 4.5D-18, -5.6D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.740741 5 As px 15 -0.396278 5 As px + 9 -0.301577 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.053677D-01 Symmetry=b2u + MO Center= 4.6D-18, 4.9D-09, -5.8D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.740785 5 As py 16 -0.396231 5 As py + 10 -0.301589 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.299460D-01 Symmetry=ag + MO Center= -1.5D-24, -8.0D-25, 1.5D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.125344 5 As s 4 -1.737346 5 As s + 24 -0.594451 5 As dxx 27 -0.594492 5 As dyy + 29 -0.594410 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.330172D-01 Symmetry=b1u + MO Center= 5.3D-20, 5.5D-20, 8.6D-11, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.257489 5 As pz 14 1.184968 5 As pz + 11 -0.332817 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.330507D-01 Symmetry=b3u + MO Center= -6.6D-11, 3.3D-20, -4.0D-20, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.257504 5 As px 12 1.184941 5 As px + 9 -0.332806 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.330843D-01 Symmetry=b2u + MO Center= 3.3D-20, -6.6D-11, -4.2D-20, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.257519 5 As py 13 1.184913 5 As py + 10 -0.332795 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.601756D-01 Symmetry=ag + MO Center= -4.0D-25, -3.2D-25, -1.3D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986552 5 As dzz 24 -0.722168 5 As dxx + 27 -0.264295 5 As dyy 23 -0.235299 5 As dzz + 18 0.172257 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.601772D-01 Symmetry=b2g + MO Center= -4.8D-33, 4.8D-36, 1.5D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768991 5 As dxz 20 -0.421931 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.601858D-01 Symmetry=b3g + MO Center= -6.0D-36, -1.8D-33, 1.5D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768991 5 As dyz 22 -0.421931 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.601944D-01 Symmetry=b1g + MO Center= -1.9D-33, -3.6D-33, -3.9D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768991 5 As dxy 19 -0.421930 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.601960D-01 Symmetry=ag + MO Center= -2.5D-25, -4.0D-25, 2.1D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986501 5 As dyy 24 -0.722207 5 As dxx + 29 -0.264383 5 As dzz 21 -0.235304 5 As dyy + 18 0.172248 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.221671D+00 Symmetry=ag + MO Center= -2.0D-24, 6.9D-26, -1.9D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.417487 5 As s 24 -1.818137 5 As dxx + 27 -1.818144 5 As dyy 29 -1.818130 5 As dzz + 4 0.774685 5 As s 3 -0.614647 5 As s + 2 0.179819 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 1.000 0.997 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.511435 -10.403511 -3.107924 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.511208 -10.403321 -3.107887 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.511662 -10.403701 -3.107961 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.493 -0.105 10.538 + 2 2 15 17 b3g -0.493 -0.105 10.539 + 3 2 15 18 b2g -0.493 -0.105 10.539 + 4 1 18 19 b2g -0.255 0.176 11.713 + 5 1 17 19 b3g -0.255 0.176 11.714 + 6 1 16 19 b1g -0.255 0.176 11.714 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.9 + 2 12 0 0.15E-01 0.34E-01 4.5 + 3 18 3 0.58E-03 0.34E-03 4.5 + 4 21 6 0.70E-04 0.17E-06 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.385715588275 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.322150558 a.u. 8.7662 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.64627 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08970 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06023 + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.05891 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17977 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16119 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16119 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95162 + ---------------------------------------------------------------------------- + Root 2 b3g 0.322163955 a.u. 8.7665 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.64630 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08971 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06023 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16119 + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.05900 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13162 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13160 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16120 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95162 + ---------------------------------------------------------------------------- + Root 3 b2g 0.322177351 a.u. 8.7669 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.64633 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08973 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.06022 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16119 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16119 + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.05909 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.17980 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95161 + ---------------------------------------------------------------------------- + Root 4 b2g 0.374110686 a.u. 10.1801 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.86053 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18469 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99745 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.06281 + ---------------------------------------------------------------------------- + Root 5 b3g 0.374122653 a.u. 10.1804 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X -0.86067 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18476 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99745 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.06273 + ---------------------------------------------------------------------------- + Root 6 b1g 0.374134621 a.u. 10.1807 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.86081 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18482 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99746 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.06265 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.385715588275 + Excitation energy = 0.322150558127 + Excited state energy = -2235.063565030148 + + + Task times cpu: 23.4s wall: 23.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 692.5 + Time prior to 1st pass: 692.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2234.8861056628 -2.23D+03 1.42D-02 3.40D-02 693.5 + 3.76D-03 1.81D-02 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2234.9026787854 -1.66D-02 1.57D-03 1.21D-03 694.5 + 2.35D-03 8.77D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2234.9032360739 -5.57D-04 5.45D-04 7.12D-05 695.5 + 3.26D-04 7.40D-05 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2234.9032747836 -3.87D-05 1.10D-04 1.29D-06 696.4 + 2.00D-04 2.33D-06 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2234.9032771613 -2.38D-06 1.11D-05 7.02D-09 697.4 + 2.21D-05 3.27D-08 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2234.9032771875 -2.62D-08 7.86D-07 1.11D-10 698.4 + 3.66D-07 1.53D-11 + + + Total DFT energy = -2234.903277187500 + One electron energy = -3111.627399326222 + Coulomb energy = 959.153966060161 + Exchange-Corr. energy = -82.429843921439 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022752 + + Total iterative time = 5.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.907786D+01 Symmetry=b1u + MO Center= 1.9D-29, 1.9D-29, -1.3D-15, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.992897 5 As pz + + Vector 6 Occ=1.000000D+00 E=-7.491390D+00 Symmetry=ag + MO Center= 3.2D-11, 3.1D-11, 1.3D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.146685 5 As s 2 -0.486885 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.464826D+00 Symmetry=b1u + MO Center= -7.3D-22, -7.3D-22, -1.6D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084309 5 As pz 8 0.433621 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.464826D+00 Symmetry=b3u + MO Center= -2.5D-11, -5.3D-23, -1.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084309 5 As px 6 0.433621 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.464825D+00 Symmetry=b2u + MO Center= -5.1D-23, -2.4D-11, -1.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084310 5 As py 7 0.433621 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.881006D+00 Symmetry=ag + MO Center= -4.2D-27, -1.6D-27, -3.3D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957791 5 As dzz 18 -0.701145 5 As dxx + 21 -0.256646 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.881006D+00 Symmetry=b2g + MO Center= 1.3D-21, 1.4D-32, -1.7D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717461 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.881005D+00 Symmetry=b3g + MO Center= 1.5D-32, 1.3D-21, -1.6D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717461 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.881005D+00 Symmetry=b1g + MO Center= -3.7D-22, -3.8D-22, -3.7D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717461 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.881004D+00 Symmetry=ag + MO Center= -5.6D-28, -7.6D-28, 5.9D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957788 5 As dyy 18 -0.701156 5 As dxx + 23 -0.256632 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.903478D-01 Symmetry=ag + MO Center= -2.5D-11, -2.4D-11, 2.3D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.626013 5 As s 5 0.437657 5 As s + 3 -0.409070 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.960159D-01 Symmetry=b1u + MO Center= 1.2D-19, 1.1D-19, -8.5D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.828862 5 As pz 11 -0.326105 5 As pz + 17 -0.299324 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.960052D-01 Symmetry=b3u + MO Center= 8.8D-12, 9.9D-20, -1.2D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.828897 5 As px 9 -0.326114 5 As px + 15 -0.299284 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.959944D-01 Symmetry=b2u + MO Center= 9.7D-20, 8.2D-12, -1.2D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.828932 5 As py 10 -0.326124 5 As py + 16 -0.299244 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.273634D-01 Symmetry=ag + MO Center= 4.9D-27, -3.6D-26, 1.5D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.155295 5 As s 4 -1.735397 5 As s + 24 -0.612070 5 As dxx 27 -0.612118 5 As dyy + 29 -0.612022 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.297887D-01 Symmetry=b1u + MO Center= 1.0D-20, 1.0D-20, -1.2D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.284039 5 As pz 14 1.125064 5 As pz + 11 -0.308549 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.298226D-01 Symmetry=b3u + MO Center= 9.2D-12, 6.3D-21, -7.8D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284048 5 As px 12 1.125038 5 As px + 9 -0.308539 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.298566D-01 Symmetry=b2u + MO Center= 6.3D-21, 9.2D-12, -7.7D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.284057 5 As py 13 1.125012 5 As py + 10 -0.308529 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.397056D-01 Symmetry=ag + MO Center= -3.8D-28, -7.1D-27, -2.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986431 5 As dzz 24 -0.722083 5 As dxx + 27 -0.264254 5 As dyy 23 -0.238649 5 As dzz + 18 0.174712 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.397070D-01 Symmetry=b2g + MO Center= -2.3D-35, -1.8D-41, 4.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768774 5 As dxz 20 -0.427941 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.397145D-01 Symmetry=b3g + MO Center= 6.1D-41, 7.3D-37, 5.8D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768774 5 As dyz 22 -0.427941 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.397220D-01 Symmetry=b1g + MO Center= -4.7D-35, -5.9D-35, 3.6D-41, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768774 5 As dxy 19 -0.427940 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.397233D-01 Symmetry=ag + MO Center= 1.1D-26, -1.7D-26, -5.2D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986380 5 As dyy 24 -0.722115 5 As dxx + 29 -0.264359 5 As dzz 21 -0.238656 5 As dyy + 18 0.174700 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.273800D+00 Symmetry=ag + MO Center= -5.1D-26, -3.7D-26, 5.2D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.397992 5 As s 24 -1.814711 5 As dxx + 27 -1.814716 5 As dyy 29 -1.814706 5 As dzz + 4 0.810017 5 As s 3 -0.603794 5 As s + 2 0.184455 5 As s 18 -0.155111 5 As dxx + 21 -0.155110 5 As dyy 23 -0.155113 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.907064D+01 Symmetry=b2u + MO Center= -3.1D-25, 1.2D-13, -2.9D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992880 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.479974D+00 Symmetry=ag + MO Center= 2.2D-11, 2.0D-11, 2.2D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145573 5 As s 2 -0.487084 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.449728D+00 Symmetry=b1u + MO Center= -5.3D-22, -5.6D-22, -2.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084490 5 As pz 8 0.433716 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.449727D+00 Symmetry=b3u + MO Center= -2.0D-11, -3.4D-22, -5.3D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084490 5 As px 6 0.433716 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.449726D+00 Symmetry=b2u + MO Center= -3.1D-22, -1.8D-11, -5.0D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084490 5 As py 7 0.433716 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.869344D+00 Symmetry=ag + MO Center= -5.8D-27, -3.0D-27, 5.1D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959688 5 As dzz 18 -0.702530 5 As dxx + 21 -0.257158 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.869344D+00 Symmetry=b2g + MO Center= -7.2D-23, 2.0D-33, -2.5D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720859 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.869343D+00 Symmetry=b3g + MO Center= 2.2D-33, -7.5D-23, -2.6D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720860 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.869342D+00 Symmetry=b1g + MO Center= -1.8D-22, -1.8D-22, 9.7D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720860 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.869342D+00 Symmetry=ag + MO Center= -3.3D-27, 2.8D-27, -1.6D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959682 5 As dyy 18 -0.702546 5 As dxx + 23 -0.257136 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.299497D-01 Symmetry=ag + MO Center= -2.0D-09, -2.0D-09, 2.0D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.619941 5 As s 5 0.501609 5 As s + 3 -0.426113 5 As s + + Vector 16 Occ=0.000000D+00 E=-5.389067D-02 Symmetry=b1u + MO Center= 4.5D-19, 5.1D-19, -2.2D-09, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.619254 5 As pz 17 -0.519345 5 As pz + 11 -0.266591 5 As pz + + Vector 17 Occ=0.000000D+00 E=-5.387263D-02 Symmetry=b3u + MO Center= 2.1D-09, 3.0D-19, -4.5D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.619307 5 As px 15 -0.519294 5 As px + 9 -0.266606 5 As px + + Vector 18 Occ=0.000000D+00 E=-5.385459D-02 Symmetry=b2u + MO Center= 3.1D-19, 2.2D-09, -5.2D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.619360 5 As py 16 -0.519243 5 As py + 10 -0.266621 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.583049D-01 Symmetry=ag + MO Center= 1.6D-24, 2.4D-24, -2.4D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.209101 5 As s 4 -1.724374 5 As s + 24 -0.643131 5 As dxx 27 -0.643162 5 As dyy + 29 -0.643100 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.742147D-01 Symmetry=b1u + MO Center= -2.1D-20, -2.4D-20, 1.8D-10, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.252718 5 As pz 17 1.211871 5 As pz + 11 -0.360669 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.742453D-01 Symmetry=b3u + MO Center= -1.4D-10, -1.1D-20, 1.6D-20, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.252692 5 As px 15 1.211893 5 As px + 9 -0.360658 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.742760D-01 Symmetry=b2u + MO Center= -1.1D-20, -1.4D-10, 1.8D-20, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.252666 5 As py 16 1.211915 5 As py + 10 -0.360646 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.338295D-01 Symmetry=ag + MO Center= -2.0D-25, -5.6D-26, -2.3D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986689 5 As dzz 24 -0.722273 5 As dxx + 27 -0.264341 5 As dyy 23 -0.230912 5 As dzz + 18 0.169045 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.338309D-01 Symmetry=b2g + MO Center= 4.4D-35, 2.4D-36, 4.9D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769242 5 As dxz 20 -0.414064 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.338391D-01 Symmetry=b3g + MO Center= -2.8D-36, 4.1D-35, 2.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769242 5 As dyz 22 -0.414064 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.338473D-01 Symmetry=b1g + MO Center= 1.2D-34, -5.0D-35, 3.0D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769242 5 As dxy 19 -0.414063 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.338488D-01 Symmetry=ag + MO Center= 2.0D-25, -7.5D-26, 1.4D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986644 5 As dyy 24 -0.722307 5 As dxx + 29 -0.264412 5 As dzz 21 -0.230916 5 As dyy + 18 0.169037 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.309590D+00 Symmetry=ag + MO Center= -5.2D-26, 1.2D-24, -3.5D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.340136 5 As s 24 -1.805265 5 As dxx + 27 -1.805272 5 As dyy 29 -1.805259 5 As dzz + 4 0.833159 5 As s 3 -0.591157 5 As s + 2 0.185629 5 As s 18 -0.157586 5 As dxx + 21 -0.157584 5 As dyy 23 -0.157587 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.985 0.985 0.985 1.000 0.985 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.985 0.985 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.610447 -10.472971 -3.137476 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.610222 -10.472783 -3.137439 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.610671 -10.473159 -3.137513 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.530 -0.054 12.954 + 2 2 15 17 b3g -0.530 -0.054 12.955 + 3 2 15 18 b2g -0.530 -0.054 12.955 + 4 1 18 19 b2g -0.296 0.227 14.241 + 5 1 17 19 b3g -0.296 0.227 14.242 + 6 1 16 19 b1g -0.296 0.227 14.242 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.7 + 2 12 0 0.25E-01 0.32E-01 4.3 + 3 18 0 0.26E-02 0.12E-02 4.3 + 4 24 3 0.24E-03 0.19E-05 4.3 + 5 27 6 0.17E-04 0.65E-08 3.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2234.903277187500 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.311776593 a.u. 8.4839 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.66611 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09222 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05688 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.17358 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15564 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15565 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95104 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.09938 + ---------------------------------------------------------------------------- + Root 2 b3g 0.311790562 a.u. 8.4843 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.66612 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09223 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05688 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15564 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12709 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12707 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15565 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95103 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.09938 + ---------------------------------------------------------------------------- + Root 3 b2g 0.311804529 a.u. 8.4846 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.66613 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09224 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05687 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15564 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15565 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.17361 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95103 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.09937 + ---------------------------------------------------------------------------- + Root 4 b2g 0.382761584 a.u. 10.4155 eV + = 3.7583 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.86247 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18981 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99681 + ---------------------------------------------------------------------------- + Root 5 b3g 0.382773575 a.u. 10.4158 eV + = 3.7583 + ---------------------------------------------------------------------------- + Transition Moments X -0.86259 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18987 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99681 + ---------------------------------------------------------------------------- + Root 6 b1g 0.382785568 a.u. 10.4161 eV + = 3.7583 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z -0.86271 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18993 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99681 + + Target root = 1 + Target symmetry = none + Ground state energy = -2234.903277187500 + Excitation energy = 0.311776593301 + Excited state energy = -2234.591500594200 + + + Task times cpu: 26.4s wall: 26.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 718.9 + Time prior to 1st pass: 718.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3764747493 -2.24D+03 1.80D-02 7.61D-02 719.9 + 5.84D-03 5.92D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.3957400057 -1.93D-02 4.91D-03 2.41D-03 720.9 + 3.59D-03 1.43D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.3972001328 -1.46D-03 1.30D-03 5.18D-04 721.9 + 6.93D-04 4.03D-04 + d= 0,ls=0.0,diis 4 -2235.3974456820 -2.46D-04 6.23D-05 5.00D-07 722.8 + 1.93D-05 1.45D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.3974459703 -2.88D-07 2.02D-06 3.62D-09 723.8 + 1.05D-05 8.11D-09 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.3974459756 -5.26D-09 1.49D-07 1.96D-12 724.8 + 1.10D-07 2.33D-12 + + + Total DFT energy = -2235.397445975573 + One electron energy = -3111.347798282620 + Coulomb energy = 958.849789030701 + Exchange-Corr. energy = -82.899436723654 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022656 + + Total iterative time = 5.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.823520D+01 Symmetry=b2u + MO Center= -8.3D-24, 1.8D-12, -7.8D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992991 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.065117D+00 Symmetry=ag + MO Center= 1.7D-11, 1.4D-11, 6.4D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135147 5 As s 2 -0.487855 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.123009D+00 Symmetry=b1u + MO Center= -5.5D-21, -5.5D-21, -6.8D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083670 5 As pz 8 0.433157 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.123008D+00 Symmetry=b3u + MO Center= -5.5D-12, -4.0D-23, -5.0D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083670 5 As px 6 0.433157 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.123008D+00 Symmetry=b2u + MO Center= -3.3D-23, -2.8D-12, -2.8D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083670 5 As py 7 0.433157 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.690345D+00 Symmetry=ag + MO Center= -6.6D-27, -2.4D-27, -5.6D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956887 5 As dzz 18 -0.700484 5 As dxx + 21 -0.256403 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.690345D+00 Symmetry=b2g + MO Center= 4.1D-21, 8.2D-32, -5.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.715839 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.690344D+00 Symmetry=b3g + MO Center= 7.8D-32, 4.0D-21, -5.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.715840 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.690343D+00 Symmetry=b1g + MO Center= -1.1D-21, -1.1D-21, -1.6D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.715840 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.690343D+00 Symmetry=ag + MO Center= 1.1D-26, -1.5D-26, 2.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956884 5 As dyy 18 -0.700493 5 As dxx + 23 -0.256390 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.014370D-01 Symmetry=ag + MO Center= -5.8D-11, -5.9D-11, 5.9D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648743 5 As s 5 0.432780 5 As s + 3 -0.417395 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.474564D-01 Symmetry=b1u + MO Center= 3.6D-19, 3.6D-19, -3.2D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.828989 5 As pz 11 -0.327285 5 As pz + 17 -0.299178 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.474446D-01 Symmetry=b3u + MO Center= 3.1D-11, 3.0D-19, -3.7D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.829025 5 As px 9 -0.327295 5 As px + 15 -0.299138 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.474327D-01 Symmetry=b2u + MO Center= 3.0D-19, 3.2D-11, -3.8D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.829061 5 As py 10 -0.327304 5 As py + 16 -0.299097 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.769434D-01 Symmetry=ag + MO Center= -3.9D-09, -3.9D-09, 3.8D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.100746 5 As s 4 -1.743508 5 As s + 24 -0.580443 5 As dxx 27 -0.580495 5 As dyy + 29 -0.580392 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.822189D-01 Symmetry=b1u + MO Center= 3.8D-20, 3.9D-20, -3.8D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.284074 5 As pz 14 1.124973 5 As pz + 11 -0.309559 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.822539D-01 Symmetry=b3u + MO Center= 3.9D-09, 2.6D-20, -3.1D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284084 5 As px 12 1.124947 5 As px + 9 -0.309548 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.822888D-01 Symmetry=b2u + MO Center= 2.6D-20, 3.9D-09, -3.1D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.284094 5 As py 13 1.124920 5 As py + 10 -0.309538 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.737009D-01 Symmetry=ag + MO Center= -8.2D-27, -5.8D-27, 3.9D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986288 5 As dzz 24 -0.721978 5 As dxx + 27 -0.264214 5 As dyy 23 -0.242250 5 As dzz + 18 0.177348 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.737023D-01 Symmetry=b2g + MO Center= 4.1D-34, 1.8D-38, -2.1D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768516 5 As dxz 20 -0.434398 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.737099D-01 Symmetry=b3g + MO Center= 1.8D-38, 3.7D-34, -2.7D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768516 5 As dyz 22 -0.434397 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.737176D-01 Symmetry=b1g + MO Center= 1.4D-34, 2.7D-34, 1.8D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768516 5 As dxy 19 -0.434397 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.737190D-01 Symmetry=ag + MO Center= -6.1D-26, -2.7D-26, -8.8D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986236 5 As dyy 24 -0.722010 5 As dxx + 29 -0.264322 5 As dzz 21 -0.242257 5 As dyy + 18 0.177335 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.170965D+00 Symmetry=ag + MO Center= -1.1D-24, -3.1D-25, -4.7D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.444359 5 As s 24 -1.822226 5 As dxx + 27 -1.822232 5 As dyy 29 -1.822220 5 As dzz + 4 0.768870 5 As s 3 -0.620732 5 As s + 2 0.180455 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.822984D+01 Symmetry=b2u + MO Center= -9.7D-24, 2.1D-12, -9.0D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992986 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.057119D+00 Symmetry=ag + MO Center= 2.8D-12, 7.1D-13, 7.8D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134659 5 As s 2 -0.488026 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.113150D+00 Symmetry=b1u + MO Center= -4.7D-21, -4.6D-21, -7.6D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084015 5 As pz 8 0.433278 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.113149D+00 Symmetry=b3u + MO Center= 3.0D-12, 2.4D-23, 1.4D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084015 5 As px 6 0.433278 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.113148D+00 Symmetry=b2u + MO Center= 6.4D-23, 5.1D-12, 2.6D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084015 5 As py 7 0.433278 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.679889D+00 Symmetry=ag + MO Center= -1.9D-25, -7.0D-26, -9.1D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958373 5 As dzz 18 -0.701568 5 As dxx + 21 -0.256804 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.679889D+00 Symmetry=b2g + MO Center= 6.5D-22, 2.9D-32, -1.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718502 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.679888D+00 Symmetry=b3g + MO Center= 2.7D-32, 6.3D-22, -1.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718502 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.679887D+00 Symmetry=b1g + MO Center= -8.0D-22, -7.9D-22, 1.2D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718502 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.679887D+00 Symmetry=ag + MO Center= -4.7D-26, 6.4D-26, 5.0D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958367 5 As dyy 18 -0.701583 5 As dxx + 23 -0.256785 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.014172D-01 Symmetry=ag + MO Center= -4.1D-09, -4.2D-09, 4.1D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638479 5 As s 5 0.498546 5 As s + 3 -0.433946 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.181484D-01 Symmetry=b1u + MO Center= 2.8D-18, 2.9D-18, -4.3D-09, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.714144 5 As pz 17 -0.424209 5 As pz + 11 -0.294482 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.181326D-01 Symmetry=b3u + MO Center= 4.3D-09, 2.2D-18, -2.8D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.714191 5 As px 15 -0.424160 5 As px + 9 -0.294495 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.181168D-01 Symmetry=b2u + MO Center= 2.2D-18, 4.3D-09, -3.0D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.714238 5 As py 16 -0.424111 5 As py + 10 -0.294508 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.064366D-01 Symmetry=ag + MO Center= -7.6D-24, -5.3D-24, 5.9D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.143429 5 As s 4 -1.736225 5 As s + 24 -0.605740 5 As dxx 27 -0.605777 5 As dyy + 29 -0.605703 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.131891D-01 Symmetry=b1u + MO Center= 3.9D-21, 4.0D-21, 1.4D-10, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.248359 5 As pz 14 1.201159 5 As pz + 11 -0.339813 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.132219D-01 Symmetry=b3u + MO Center= -1.1D-10, 2.3D-21, -3.1D-21, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.248376 5 As px 12 1.201131 5 As px + 9 -0.339801 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.132548D-01 Symmetry=b2u + MO Center= 2.4D-21, -1.1D-10, -3.2D-21, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.248392 5 As py 13 1.201103 5 As py + 10 -0.339790 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.509071D-01 Symmetry=ag + MO Center= 8.9D-26, 1.2D-25, 5.2D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986515 5 As dzz 24 -0.722143 5 As dxx + 27 -0.264289 5 As dyy 23 -0.236309 5 As dzz + 18 0.172997 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.509086D-01 Symmetry=b2g + MO Center= -2.0D-33, -2.8D-35, -5.8D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768928 5 As dxz 20 -0.423743 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.509168D-01 Symmetry=b3g + MO Center= 2.9D-35, -9.4D-34, -1.8D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768928 5 As dyz 22 -0.423742 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.509251D-01 Symmetry=b1g + MO Center= 1.7D-33, 1.9D-34, 2.6D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768928 5 As dxy 19 -0.423741 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.509266D-01 Symmetry=ag + MO Center= -6.1D-26, -2.7D-25, -1.3D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986467 5 As dyy 24 -0.722180 5 As dxx + 29 -0.264370 5 As dzz 21 -0.236314 5 As dyy + 18 0.172987 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.209151D+00 Symmetry=ag + MO Center= 8.5D-25, -2.1D-25, -9.3D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.398496 5 As s 24 -1.815076 5 As dxx + 27 -1.815082 5 As dyy 29 -1.815069 5 As dzz + 4 0.786143 5 As s 3 -0.610014 5 As s + 2 0.181074 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.995 0.995 0.995 1.000 0.995 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.995 0.995 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.575983 -10.451286 -3.124697 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.575753 -10.451092 -3.124661 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.576213 -10.451480 -3.124734 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.501 -0.118 10.429 + 2 2 15 17 b3g -0.501 -0.118 10.430 + 3 2 15 18 b2g -0.501 -0.118 10.430 + 4 1 18 19 b2g -0.247 0.177 11.548 + 5 1 17 19 b3g -0.247 0.177 11.548 + 6 1 16 19 b1g -0.247 0.177 11.549 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.6 + 2 12 0 0.14E-01 0.32E-01 4.2 + 3 18 3 0.46E-03 0.23E-03 4.3 + 4 21 6 0.75E-04 0.85E-07 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.397445975573 a.u. + = 3.7504 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.329028943 a.u. 8.9533 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z 0.65612 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09443 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05909 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.17622 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15800 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15801 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95411 + ---------------------------------------------------------------------------- + Root 2 b3g 0.329042733 a.u. 8.9537 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.65616 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09445 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05909 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15800 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12902 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12900 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15801 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95410 + ---------------------------------------------------------------------------- + Root 3 b2g 0.329056520 a.u. 8.9541 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.65621 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09446 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05908 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15800 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15801 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.05000 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17625 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95409 + ---------------------------------------------------------------------------- + Root 4 b2g 0.371322972 a.u. 10.1042 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.86425 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18490 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99778 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.05548 + ---------------------------------------------------------------------------- + Root 5 b3g 0.371335295 a.u. 10.1046 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X -0.86440 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18497 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99778 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.05538 + ---------------------------------------------------------------------------- + Root 6 b1g 0.371347621 a.u. 10.1049 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.86455 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18504 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99779 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.05528 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.397445975573 + Excitation energy = 0.329028943263 + Excited state energy = -2235.068417032310 + + + Task times cpu: 22.0s wall: 22.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 740.9 + Time prior to 1st pass: 740.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.1230643136 -2.24D+03 1.84D-02 6.93D-02 741.9 + 5.88D-03 5.13D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2236.1435817105 -2.05D-02 4.43D-03 2.39D-03 742.9 + 3.35D-03 1.46D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.1449422726 -1.36D-03 1.13D-03 4.35D-04 743.9 + 6.08D-04 3.63D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.1451337795 -1.92D-04 5.31D-05 3.55D-07 744.9 + 3.44D-05 1.30D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2236.1451340217 -2.42D-07 2.52D-06 3.70D-09 745.9 + 1.09D-05 9.44D-09 + d= 0,ls=0.0,diis 6 -2236.1451340277 -6.02D-09 1.51D-07 1.64D-12 746.9 + 1.78D-07 5.42D-12 + + + Total DFT energy = -2236.145134027689 + One electron energy = -3111.564506175093 + Coulomb energy = 959.076833194934 + Exchange-Corr. energy = -83.657461047530 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022110 + + Total iterative time = 6.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.824827D+01 Symmetry=b2u + MO Center= -2.3D-24, 6.4D-13, -2.2D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992980 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.094271D+00 Symmetry=ag + MO Center= 2.1D-11, 2.1D-11, 4.2D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136470 5 As s 2 -0.487765 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.149210D+00 Symmetry=b1u + MO Center= -3.2D-21, -3.2D-21, -4.6D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083766 5 As pz 8 0.433211 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.149209D+00 Symmetry=b3u + MO Center= -1.2D-11, -3.8D-25, -8.4D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083766 5 As px 6 0.433211 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.149208D+00 Symmetry=b2u + MO Center= 5.2D-25, -1.2D-11, -8.8D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083766 5 As py 7 0.433211 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.714255D+00 Symmetry=ag + MO Center= -3.5D-25, -1.3D-25, -3.7D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956897 5 As dzz 18 -0.700492 5 As dxx + 21 -0.256405 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.714255D+00 Symmetry=b2g + MO Center= 3.1D-21, 5.2D-32, -3.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.715858 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.714254D+00 Symmetry=b3g + MO Center= 5.0D-32, 3.0D-21, -3.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.715858 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.714254D+00 Symmetry=b1g + MO Center= -5.5D-22, -5.5D-22, -4.4D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.715859 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.714254D+00 Symmetry=ag + MO Center= -1.0D-26, 1.3D-26, 4.4D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956894 5 As dyy 18 -0.700500 5 As dxx + 23 -0.256394 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.267965D-01 Symmetry=ag + MO Center= -5.0D-09, -5.0D-09, 5.0D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645614 5 As s 5 0.427248 5 As s + 3 -0.415452 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.732861D-01 Symmetry=b1u + MO Center= 6.8D-18, 6.8D-18, -5.0D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.835045 5 As pz 11 -0.328768 5 As pz + 17 -0.292248 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.732744D-01 Symmetry=b3u + MO Center= 5.0D-09, 5.6D-18, -6.8D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.835080 5 As px 9 -0.328778 5 As px + 15 -0.292208 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.732626D-01 Symmetry=b2u + MO Center= 5.6D-18, 5.0D-09, -6.9D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.835115 5 As py 10 -0.328787 5 As py + 16 -0.292168 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.553056D-01 Symmetry=ag + MO Center= -1.5D-08, -1.5D-08, -5.5D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090747 5 As s 4 -1.746999 5 As s + 24 -0.575223 5 As dxx 27 -0.575277 5 As dyy + 29 -0.575170 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.654736D-01 Symmetry=b1u + MO Center= -3.3D-19, -3.4D-19, 5.5D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.285669 5 As pz 14 1.120485 5 As pz + 11 -0.307643 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.655092D-01 Symmetry=b3u + MO Center= 1.5D-08, 2.0D-18, -2.0D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.285678 5 As px 12 1.120459 5 As px + 9 -0.307633 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.655447D-01 Symmetry=b2u + MO Center= 2.0D-18, 1.5D-08, -1.9D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.285688 5 As py 13 1.120433 5 As py + 10 -0.307622 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.458377D-01 Symmetry=ag + MO Center= -2.9D-25, 8.7D-26, -8.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986290 5 As dzz 24 -0.721979 5 As dxx + 27 -0.264213 5 As dyy 23 -0.242209 5 As dzz + 18 0.177318 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.458391D-01 Symmetry=b2g + MO Center= 1.6D-33, 2.8D-35, -3.3D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768519 5 As dxz 20 -0.434323 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.458467D-01 Symmetry=b3g + MO Center= -3.1D-37, 1.6D-33, -1.3D-32, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768519 5 As dyz 22 -0.434323 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.458543D-01 Symmetry=b1g + MO Center= 1.6D-32, 4.4D-34, -2.6D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768519 5 As dxy 19 -0.434322 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.458557D-01 Symmetry=ag + MO Center= 7.1D-25, 6.6D-26, -4.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986237 5 As dyy 24 -0.722011 5 As dxx + 29 -0.264324 5 As dzz 21 -0.242216 5 As dyy + 18 0.177305 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.149175D+00 Symmetry=ag + MO Center= 8.2D-24, 2.1D-23, 4.2D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.453404 5 As s 24 -1.823591 5 As dxx + 27 -1.823596 5 As dyy 29 -1.823585 5 As dzz + 4 0.765462 5 As s 3 -0.622558 5 As s + 2 0.180197 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.824302D+01 Symmetry=b2u + MO Center= -3.3D-24, 8.0D-13, -3.1D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992975 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.086409D+00 Symmetry=ag + MO Center= 1.9D-11, 2.0D-11, 5.0D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136105 5 As s 2 -0.487958 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.139365D+00 Symmetry=b1u + MO Center= -3.5D-21, -3.5D-21, -5.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084185 5 As pz 8 0.433356 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.139364D+00 Symmetry=b3u + MO Center= -1.0D-11, -1.1D-22, -7.1D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084185 5 As px 6 0.433356 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.139363D+00 Symmetry=b2u + MO Center= -1.2D-22, -1.1D-11, -7.7D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084185 5 As py 7 0.433356 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.703331D+00 Symmetry=ag + MO Center= -2.2D-25, -8.2D-26, -2.1D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958563 5 As dzz 18 -0.701708 5 As dxx + 21 -0.256855 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.703331D+00 Symmetry=b2g + MO Center= 2.0D-21, 4.1D-32, -3.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718844 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.703330D+00 Symmetry=b3g + MO Center= 4.0D-32, 2.0D-21, -3.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718844 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.703329D+00 Symmetry=b1g + MO Center= -9.8D-22, -9.7D-22, -1.2D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718844 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.703329D+00 Symmetry=ag + MO Center= -3.1D-26, 4.4D-26, 6.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958558 5 As dyy 18 -0.701722 5 As dxx + 23 -0.256836 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.162605D-01 Symmetry=ag + MO Center= -4.7D-09, -4.7D-09, 4.7D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643506 5 As s 5 0.488092 5 As s + 3 -0.433389 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.307994D-01 Symmetry=b1u + MO Center= 5.2D-18, 5.3D-18, -4.8D-09, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.728141 5 As pz 17 -0.409583 5 As pz + 11 -0.298128 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.307836D-01 Symmetry=b3u + MO Center= 4.8D-09, 4.2D-18, -5.2D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.728186 5 As px 15 -0.409535 5 As px + 9 -0.298141 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.307677D-01 Symmetry=b2u + MO Center= 4.2D-18, 4.8D-09, -5.3D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.728232 5 As py 16 -0.409487 5 As py + 10 -0.298153 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.982545D-01 Symmetry=ag + MO Center= -8.0D-24, -7.2D-24, 7.5D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.133743 5 As s 4 -1.737110 5 As s + 24 -0.599756 5 As dxx 27 -0.599795 5 As dyy + 29 -0.599717 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.050716D-01 Symmetry=b1u + MO Center= 2.9D-20, 3.0D-20, 9.5D-11, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.253234 5 As pz 14 1.192725 5 As pz + 11 -0.336071 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.051053D-01 Symmetry=b3u + MO Center= -7.4D-11, 1.8D-20, -2.2D-20, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.253249 5 As px 12 1.192697 5 As px + 9 -0.336059 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.051390D-01 Symmetry=b2u + MO Center= 1.8D-20, -7.4D-11, -2.3D-20, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.253265 5 As py 13 1.192669 5 As py + 10 -0.336047 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.365828D-01 Symmetry=ag + MO Center= 9.6D-26, 5.4D-26, 2.9D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986543 5 As dzz 24 -0.722163 5 As dxx + 27 -0.264295 5 As dyy 23 -0.235534 5 As dzz + 18 0.172429 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.365843D-01 Symmetry=b2g + MO Center= 1.5D-35, -1.1D-36, 1.1D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768976 5 As dxz 20 -0.422353 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.365928D-01 Symmetry=b3g + MO Center= -1.0D-35, -7.0D-34, 4.1D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768976 5 As dyz 22 -0.422352 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.366013D-01 Symmetry=b1g + MO Center= -9.2D-34, -5.9D-36, -9.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768976 5 As dxy 19 -0.422352 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.366028D-01 Symmetry=ag + MO Center= 3.2D-26, -3.0D-26, 1.3D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986494 5 As dyy 24 -0.722200 5 As dxx + 29 -0.264379 5 As dzz 21 -0.235539 5 As dyy + 18 0.172420 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.196819D+00 Symmetry=ag + MO Center= -4.1D-25, -1.9D-24, -1.5D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.408284 5 As s 24 -1.816648 5 As dxx + 27 -1.816654 5 As dyy 29 -1.816641 5 As dzz + 4 0.779766 5 As s 3 -0.612423 5 As s + 2 0.180244 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.996 0.996 1.000 0.996 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.996 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.501427 -10.385600 -3.115827 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.501201 -10.385411 -3.115790 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.501653 -10.385789 -3.115864 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.516 -0.131 10.489 + 2 2 15 17 b3g -0.516 -0.131 10.489 + 3 2 15 18 b2g -0.516 -0.131 10.490 + 4 1 18 19 b2g -0.273 0.155 11.662 + 5 1 17 19 b3g -0.273 0.155 11.662 + 6 1 16 19 b1g -0.273 0.155 11.663 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.8 + 2 12 0 0.15E-01 0.33E-01 4.4 + 3 18 3 0.55E-03 0.35E-03 4.4 + 4 21 6 0.55E-04 0.14E-06 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.145134027689 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.321924597 a.u. 8.7600 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z -0.64974 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09060 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.05901 + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.05305 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17832 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15989 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15990 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95261 + ---------------------------------------------------------------------------- + Root 2 b3g 0.321938068 a.u. 8.7604 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.64977 Y 0.00000 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09062 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05900 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15989 + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.05314 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13056 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13054 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15990 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95260 + ---------------------------------------------------------------------------- + Root 3 b2g 0.321951538 a.u. 8.7608 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.64980 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09063 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05900 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15989 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15990 + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.05323 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.17835 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95260 + ---------------------------------------------------------------------------- + Root 4 b2g 0.373138408 a.u. 10.1536 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.85916 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18362 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99781 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.05775 + ---------------------------------------------------------------------------- + Root 5 b3g 0.373150464 a.u. 10.1539 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.85930 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18369 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99781 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.05767 + ---------------------------------------------------------------------------- + Root 6 b1g 0.373162522 a.u. 10.1543 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z -0.85944 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18375 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99782 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.05759 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.145134027689 + Excitation energy = 0.321924597279 + Excited state energy = -2235.823209430411 + + + Task times cpu: 22.7s wall: 22.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 763.6 + Time prior to 1st pass: 763.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3503944513 -2.24D+03 1.81D-02 7.38D-02 764.7 + 5.89D-03 5.62D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.3705204211 -2.01D-02 4.36D-03 2.31D-03 765.7 + 3.09D-03 1.30D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.3717726618 -1.25D-03 1.13D-03 4.28D-04 766.8 + 5.90D-04 3.50D-04 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.3719606230 -1.88D-04 5.49D-05 3.50D-07 767.8 + 3.31D-05 1.24D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.3719608717 -2.49D-07 2.50D-06 3.91D-09 768.8 + 1.20D-05 1.02D-08 + d= 0,ls=0.0,diis 6 -2235.3719608784 -6.71D-09 2.17D-07 4.86D-12 769.9 + 2.13D-07 4.62D-12 + + + Total DFT energy = -2235.371960878420 + One electron energy = -3111.531490042202 + Coulomb energy = 959.042426510664 + Exchange-Corr. energy = -82.882897346883 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022167 + + Total iterative time = 6.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.823012D+01 Symmetry=b2u + MO Center= -4.4D-29, 4.5D-16, 2.2D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992988 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.072342D+00 Symmetry=ag + MO Center= 3.6D-11, 3.6D-11, 2.1D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137091 5 As s 2 -0.487734 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.128340D+00 Symmetry=b1u + MO Center= -1.8D-21, -1.8D-21, -2.7D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083799 5 As pz 8 0.433204 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.128339D+00 Symmetry=b3u + MO Center= -2.6D-11, -5.4D-23, -1.7D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083799 5 As px 6 0.433204 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.128338D+00 Symmetry=b2u + MO Center= -5.5D-23, -2.6D-11, -1.7D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083799 5 As py 7 0.433204 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.693062D+00 Symmetry=ag + MO Center= -7.9D-26, -3.0D-26, -9.1D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956892 5 As dzz 18 -0.700488 5 As dxx + 21 -0.256403 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.693062D+00 Symmetry=b2g + MO Center= 3.2D-21, 4.5D-32, -3.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.715849 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.693061D+00 Symmetry=b3g + MO Center= 4.5D-32, 3.3D-21, -4.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.715849 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.693060D+00 Symmetry=b1g + MO Center= -9.6D-22, -9.5D-22, -1.4D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.715849 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.693060D+00 Symmetry=ag + MO Center= -8.0D-27, 8.4D-27, 1.4D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956889 5 As dyy 18 -0.700496 5 As dxx + 23 -0.256393 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.070999D-01 Symmetry=ag + MO Center= -5.4D-09, -5.4D-09, 5.4D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642514 5 As s 5 0.425458 5 As s + 3 -0.414307 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.545381D-01 Symmetry=b1u + MO Center= 7.6D-18, 7.7D-18, -5.4D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.833504 5 As pz 11 -0.328286 5 As pz + 17 -0.294015 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.545263D-01 Symmetry=b3u + MO Center= 5.3D-09, 6.3D-18, -7.6D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.833539 5 As px 9 -0.328296 5 As px + 15 -0.293975 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.545145D-01 Symmetry=b2u + MO Center= 6.3D-18, 5.4D-09, -7.8D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.833574 5 As py 10 -0.328305 5 As py + 16 -0.293934 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.758337D-01 Symmetry=ag + MO Center= -2.3D-24, -2.8D-24, -3.0D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090923 5 As s 4 -1.747618 5 As s + 24 -0.575591 5 As dxx 27 -0.575646 5 As dyy + 29 -0.575536 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.834281D-01 Symmetry=b1u + MO Center= 3.1D-19, 3.1D-19, -4.2D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.285266 5 As pz 14 1.121632 5 As pz + 11 -0.308040 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.834633D-01 Symmetry=b3u + MO Center= 3.3D-11, 2.0D-19, -2.5D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.285276 5 As px 12 1.121605 5 As px + 9 -0.308030 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.834985D-01 Symmetry=b2u + MO Center= 2.0D-19, 3.3D-11, -2.5D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.285285 5 As py 13 1.121579 5 As py + 10 -0.308020 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.634446D-01 Symmetry=ag + MO Center= -5.0D-25, 2.4D-25, 3.2D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986289 5 As dzz 24 -0.721978 5 As dxx + 27 -0.264212 5 As dyy 23 -0.242230 5 As dzz + 18 0.177334 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.634460D-01 Symmetry=b2g + MO Center= 1.9D-33, -7.2D-36, -3.8D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768518 5 As dxz 20 -0.434361 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.634536D-01 Symmetry=b3g + MO Center= -6.7D-36, 1.9D-33, 1.5D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768518 5 As dyz 22 -0.434361 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.634613D-01 Symmetry=b1g + MO Center= 1.1D-33, -1.5D-33, -5.5D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768518 5 As dxy 19 -0.434360 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.634627D-01 Symmetry=ag + MO Center= 2.4D-25, -5.5D-25, -9.9D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986236 5 As dyy 24 -0.722010 5 As dxx + 29 -0.264325 5 As dzz 21 -0.242237 5 As dyy + 18 0.177320 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.168020D+00 Symmetry=ag + MO Center= 1.8D-25, -7.0D-25, 2.2D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.453578 5 As s 24 -1.823542 5 As dxx + 27 -1.823548 5 As dyy 29 -1.823537 5 As dzz + 4 0.767029 5 As s 3 -0.622660 5 As s + 2 0.180529 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.822487D+01 Symmetry=b2u + MO Center= -4.7D-29, 5.2D-16, 1.7D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992983 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.064452D+00 Symmetry=ag + MO Center= 3.4D-11, 3.5D-11, 3.0D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136754 5 As s 2 -0.487932 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.118434D+00 Symmetry=b1u + MO Center= -2.2D-21, -2.3D-21, -3.4D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084236 5 As pz 8 0.433355 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.118433D+00 Symmetry=b3u + MO Center= -2.5D-11, -2.1D-22, -1.7D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084236 5 As px 6 0.433355 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.118432D+00 Symmetry=b2u + MO Center= -2.1D-22, -2.6D-11, -1.7D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084236 5 As py 7 0.433355 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.681950D+00 Symmetry=ag + MO Center= -9.8D-26, -3.6D-26, -9.6D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958614 5 As dzz 18 -0.701746 5 As dxx + 21 -0.256868 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.681950D+00 Symmetry=b2g + MO Center= 2.3D-21, 4.3D-32, -3.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718935 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.681949D+00 Symmetry=b3g + MO Center= 4.2D-32, 2.3D-21, -3.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718935 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.681948D+00 Symmetry=b1g + MO Center= -1.1D-21, -1.1D-21, -1.9D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718935 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.681948D+00 Symmetry=ag + MO Center= -1.6D-26, 2.5D-26, 4.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958609 5 As dyy 18 -0.701759 5 As dxx + 23 -0.256850 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.928289D-01 Symmetry=ag + MO Center= -4.5D-09, -4.6D-09, 4.5D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648822 5 As s 5 0.474106 5 As s + 3 -0.432041 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.054896D-01 Symmetry=b1u + MO Center= 5.8D-18, 5.9D-18, -4.6D-09, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.741340 5 As pz 17 -0.395641 5 As pz + 11 -0.301751 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.054739D-01 Symmetry=b3u + MO Center= 4.6D-09, 4.7D-18, -5.8D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.741384 5 As px 15 -0.395595 5 As px + 9 -0.301763 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.054583D-01 Symmetry=b2u + MO Center= 4.8D-18, 4.6D-09, -5.9D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.741428 5 As py 16 -0.395548 5 As py + 10 -0.301775 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.301451D-01 Symmetry=ag + MO Center= -4.8D-24, -7.5D-24, 6.5D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.125123 5 As s 4 -1.737349 5 As s + 24 -0.594301 5 As dxx 27 -0.594342 5 As dyy + 29 -0.594260 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.331535D-01 Symmetry=b1u + MO Center= 6.4D-20, 6.4D-20, 9.3D-11, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.257704 5 As pz 14 1.184566 5 As pz + 11 -0.332657 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.331870D-01 Symmetry=b3u + MO Center= -7.2D-11, 3.9D-20, -4.8D-20, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.257719 5 As px 12 1.184538 5 As px + 9 -0.332646 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.332205D-01 Symmetry=b2u + MO Center= 4.0D-20, -7.2D-11, -4.9D-20, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.257734 5 As py 13 1.184511 5 As py + 10 -0.332635 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.599880D-01 Symmetry=ag + MO Center= 2.6D-25, 3.6D-26, 7.9D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986551 5 As dzz 24 -0.722167 5 As dxx + 27 -0.264295 5 As dyy 23 -0.235327 5 As dzz + 18 0.172278 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.599896D-01 Symmetry=b2g + MO Center= 1.8D-33, -5.4D-38, -2.6D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768989 5 As dxz 20 -0.421983 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.599982D-01 Symmetry=b3g + MO Center= -1.3D-35, 4.1D-33, -5.2D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768989 5 As dyz 22 -0.421982 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.600068D-01 Symmetry=b1g + MO Center= 2.4D-33, 2.8D-33, -1.1D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768989 5 As dxy 19 -0.421981 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.600084D-01 Symmetry=ag + MO Center= 5.3D-25, -9.4D-25, -2.4D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986500 5 As dyy 24 -0.722206 5 As dxx + 29 -0.264382 5 As dzz 21 -0.235333 5 As dyy + 18 0.172268 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.221685D+00 Symmetry=ag + MO Center= -2.3D-24, -1.4D-24, 2.6D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.417770 5 As s 24 -1.818179 5 As dxx + 27 -1.818185 5 As dyy 29 -1.818172 5 As dzz + 4 0.774600 5 As s 3 -0.614730 5 As s + 2 0.179819 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 1.000 0.997 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.514227 -10.406486 -3.107741 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.514000 -10.406296 -3.107704 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.514454 -10.406676 -3.107779 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.493 -0.105 10.540 + 2 2 15 17 b3g -0.493 -0.105 10.540 + 3 2 15 18 b2g -0.493 -0.105 10.541 + 4 1 18 19 b2g -0.255 0.176 11.710 + 5 1 17 19 b3g -0.255 0.176 11.711 + 6 1 16 19 b1g -0.255 0.176 11.711 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.9 + 2 12 0 0.15E-01 0.34E-01 4.5 + 3 18 3 0.58E-03 0.34E-03 4.4 + 4 21 6 0.70E-04 0.17E-06 3.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.371960878420 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.321679094 a.u. 8.7533 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z -0.64429 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08902 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06015 + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.05703 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17984 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16125 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16126 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95172 + ---------------------------------------------------------------------------- + Root 2 b3g 0.321692492 a.u. 8.7537 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.64432 Y 0.00000 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08903 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06015 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16125 + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.05713 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13167 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13165 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16126 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95171 + ---------------------------------------------------------------------------- + Root 3 b2g 0.321705889 a.u. 8.7541 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.64435 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08905 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06014 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16125 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16126 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.05722 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17987 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95170 + ---------------------------------------------------------------------------- + Root 4 b2g 0.373984021 a.u. 10.1766 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.86197 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18525 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99755 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.06103 + ---------------------------------------------------------------------------- + Root 5 b3g 0.373996006 a.u. 10.1770 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X -0.86211 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18531 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99755 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.06095 + ---------------------------------------------------------------------------- + Root 6 b1g 0.374007992 a.u. 10.1773 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.86225 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18538 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99756 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.06087 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.371960878420 + Excitation energy = 0.321679093839 + Excited state energy = -2235.050281784581 + + + Task times cpu: 23.1s wall: 23.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 786.7 + Time prior to 1st pass: 786.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2230596008 -2.24D+03 1.97D-02 8.00D-02 787.9 + 5.07D-03 5.84D-02 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2235.2431698957 -2.01D-02 3.76D-03 2.13D-03 789.0 + 3.75D-03 1.98D-03 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.2453937744 -2.22D-03 6.12D-04 3.22D-04 790.2 + 8.31D-04 4.60D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.2455262110 -1.32D-04 2.77D-04 4.18D-06 791.4 + 3.10D-04 6.68D-06 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.2455325467 -6.34D-06 4.74D-05 4.52D-07 792.6 + 3.17D-05 4.20D-07 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.2455326539 -1.07D-07 1.15D-05 9.46D-09 793.8 + 9.89D-06 3.74D-09 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2235.2455327048 -5.09D-08 9.72D-08 5.56D-12 795.0 + 1.33D-07 5.19D-12 + + + Total DFT energy = -2235.245532704817 + One electron energy = -3111.527499758318 + Coulomb energy = 959.040928743043 + Exchange-Corr. energy = -82.758961689542 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022005 + + Total iterative time = 8.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.821476D+01 Symmetry=b2u + MO Center= 1.2D-23, -3.6D-12, 1.2D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992941 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.059414D+00 Symmetry=ag + MO Center= 1.3D-10, 1.2D-10, -5.8D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134645 5 As s 2 -0.488081 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.116515D+00 Symmetry=b1u + MO Center= 4.0D-21, 4.0D-21, 5.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083861 5 As pz 8 0.433321 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.116514D+00 Symmetry=b3u + MO Center= -1.1D-10, 1.4D-21, -9.3D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083861 5 As px 6 0.433321 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.116513D+00 Symmetry=b2u + MO Center= 1.3D-21, -1.1D-10, -8.8D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083861 5 As py 7 0.433321 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.687502D+00 Symmetry=ag + MO Center= -4.8D-25, -1.7D-25, -5.6D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957028 5 As dzz 18 -0.700588 5 As dxx + 21 -0.256439 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.687502D+00 Symmetry=b2g + MO Center= 5.3D-21, 8.9D-32, -6.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716092 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.687501D+00 Symmetry=b3g + MO Center= 8.9D-32, 5.3D-21, -6.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716092 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.687500D+00 Symmetry=b1g + MO Center= -1.4D-22, -1.4D-22, -2.9D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716093 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.687500D+00 Symmetry=ag + MO Center= 1.8D-26, -1.5D-26, -6.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957025 5 As dyy 18 -0.700596 5 As dxx + 23 -0.256429 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.998022D-01 Symmetry=ag + MO Center= -3.3D-09, -3.5D-09, 3.6D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647296 5 As s 3 -0.409083 5 As s + 5 0.408227 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.473524D-01 Symmetry=b1u + MO Center= 5.4D-18, 5.4D-18, -3.6D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.842010 5 As pz 11 -0.330500 5 As pz + 17 -0.284231 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.473406D-01 Symmetry=b3u + MO Center= 3.3D-09, 4.2D-18, -5.0D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.842044 5 As px 9 -0.330509 5 As px + 15 -0.284192 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.473289D-01 Symmetry=b2u + MO Center= 4.4D-18, 3.5D-09, -5.3D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.842078 5 As py 10 -0.330518 5 As py + 16 -0.284153 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.898035D-01 Symmetry=ag + MO Center= 3.0D-23, 3.2D-23, -3.6D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.089394 5 As s 4 -1.746530 5 As s + 24 -0.574002 5 As dxx 27 -0.574061 5 As dyy + 29 -0.573943 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.903763D-01 Symmetry=b1u + MO Center= 3.8D-19, 3.8D-19, -4.9D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.287465 5 As pz 14 1.115259 5 As pz + 11 -0.305437 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.904111D-01 Symmetry=b3u + MO Center= 4.1D-11, 2.6D-19, -3.2D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.287474 5 As px 12 1.115234 5 As px + 9 -0.305427 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.904459D-01 Symmetry=b2u + MO Center= 2.6D-19, 4.1D-11, -3.1D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.287482 5 As py 13 1.115208 5 As py + 10 -0.305417 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.667614D-01 Symmetry=ag + MO Center= -2.8D-26, -1.4D-25, 1.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986313 5 As dzz 24 -0.721994 5 As dxx + 27 -0.264214 5 As dyy 23 -0.241692 5 As dzz + 18 0.176941 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.667628D-01 Symmetry=b2g + MO Center= 2.2D-33, -3.2D-35, -3.7D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768558 5 As dxz 20 -0.433398 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.667706D-01 Symmetry=b3g + MO Center= -2.6D-35, 3.3D-33, -3.7D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768558 5 As dyz 22 -0.433397 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.667784D-01 Symmetry=b1g + MO Center= 2.2D-33, 2.3D-33, 2.7D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768558 5 As dxy 19 -0.433397 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.667798D-01 Symmetry=ag + MO Center= 3.8D-25, -3.3D-25, -9.9D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986257 5 As dyy 24 -0.722027 5 As dxx + 29 -0.264334 5 As dzz 21 -0.241700 5 As dyy + 18 0.176927 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.175291D+00 Symmetry=ag + MO Center= 2.9D-24, -6.8D-25, -2.3D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.457131 5 As s 24 -1.824070 5 As dxx + 27 -1.824076 5 As dyy 29 -1.824064 5 As dzz + 4 0.767585 5 As s 3 -0.622900 5 As s + 2 0.180872 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.820905D+01 Symmetry=b2u + MO Center= 1.7D-23, -3.2D-12, 1.6D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992937 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.053010D+00 Symmetry=ag + MO Center= 1.2D-10, 1.1D-10, -2.1D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133511 5 As s 2 -0.488290 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.108330D+00 Symmetry=b1u + MO Center= 8.9D-22, 8.8D-22, 3.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084264 5 As pz 8 0.433460 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.108329D+00 Symmetry=b3u + MO Center= -1.2D-10, -6.9D-21, -3.4D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084264 5 As px 6 0.433460 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.108328D+00 Symmetry=b2u + MO Center= -6.6D-21, -1.1D-10, -3.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084264 5 As py 7 0.433460 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.678051D+00 Symmetry=ag + MO Center= 3.6D-27, 3.6D-27, -1.9D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958788 5 As dzz 18 -0.701874 5 As dxx + 21 -0.256914 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.678051D+00 Symmetry=b2g + MO Center= -2.2D-21, -5.7D-33, 9.4D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719248 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.678050D+00 Symmetry=b3g + MO Center= -5.6D-33, -2.2D-21, 9.4D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719248 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.678049D+00 Symmetry=b1g + MO Center= 1.3D-21, 1.3D-21, 4.6D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719248 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.678049D+00 Symmetry=ag + MO Center= -6.6D-27, 1.0D-26, -1.4D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958784 5 As dyy 18 -0.701886 5 As dxx + 23 -0.256898 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.871166D-01 Symmetry=ag + MO Center= -4.6D-09, -4.6D-09, 4.5D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589550 5 As s 5 0.565730 5 As s + 3 -0.440502 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.162647D-01 Symmetry=b1u + MO Center= 7.8D-18, 7.8D-18, -4.6D-09, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.690906 5 As pz 17 -0.448145 5 As pz + 11 -0.287441 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.162491D-01 Symmetry=b3u + MO Center= 4.6D-09, 6.4D-18, -7.8D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.690951 5 As px 15 -0.448098 5 As px + 9 -0.287453 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.162335D-01 Symmetry=b2u + MO Center= 6.5D-18, 4.6D-09, -7.9D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.690997 5 As py 16 -0.448052 5 As py + 10 -0.287466 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.926448D-01 Symmetry=ag + MO Center= 2.7D-10, 2.6D-10, -3.4D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.107849 5 As s 4 -1.760571 5 As s + 24 -0.592897 5 As dxx 27 -0.592928 5 As dyy + 29 -0.592865 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.391649D-01 Symmetry=b1u + MO Center= -1.7D-20, -1.7D-20, 3.8D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.239967 5 As pz 14 1.214673 5 As pz + 11 -0.345003 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.391970D-01 Symmetry=b3u + MO Center= -2.8D-10, -4.6D-21, 5.4D-21, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.239984 5 As px 12 1.214647 5 As px + 9 -0.344992 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.392292D-01 Symmetry=b2u + MO Center= -4.7D-21, -2.7D-10, 5.4D-21, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.240001 5 As py 13 1.214621 5 As py + 10 -0.344981 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.510211D-01 Symmetry=ag + MO Center= 1.2D-25, -8.3D-26, 2.1D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986570 5 As dzz 24 -0.722188 5 As dxx + 27 -0.264315 5 As dyy 23 -0.234616 5 As dzz + 18 0.171755 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.510225D-01 Symmetry=b2g + MO Center= 4.7D-33, 4.2D-38, -3.6D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769033 5 As dxz 20 -0.420706 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.510300D-01 Symmetry=b3g + MO Center= -1.0D-37, 3.0D-33, -6.5D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769033 5 As dyz 22 -0.420705 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.510375D-01 Symmetry=b1g + MO Center= 2.1D-33, 2.8D-33, -5.7D-41, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769033 5 As dxy 19 -0.420705 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.510389D-01 Symmetry=ag + MO Center= -4.6D-25, 8.1D-25, 2.5D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986529 5 As dyy 24 -0.722221 5 As dxx + 29 -0.264375 5 As dzz 21 -0.234619 5 As dyy + 18 0.171749 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.222401D+00 Symmetry=ag + MO Center= 1.2D-25, -2.8D-25, 3.8D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.418536 5 As s 24 -1.818808 5 As dxx + 27 -1.818813 5 As dyy 29 -1.818803 5 As dzz + 4 0.778366 5 As s 3 -0.610734 5 As s + 2 0.180792 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.999 0.992 0.992 0.992 0.999 0.992 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.992 0.992 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.489362 -10.303937 -3.185425 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.489143 -10.303754 -3.185389 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.489581 -10.304120 -3.185460 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.487 -0.116 10.091 + 2 2 15 17 b3g -0.487 -0.116 10.092 + 3 2 15 18 b2g -0.487 -0.116 10.092 + 4 1 18 19 b2g -0.247 0.190 11.895 + 5 1 17 19 b3g -0.247 0.190 11.895 + 6 1 16 19 b1g -0.247 0.190 11.896 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.9 + 2 12 0 0.15E-01 0.32E-01 4.5 + 3 18 0 0.11E-02 0.45E-03 4.5 + 4 24 6 0.74E-04 0.55E-06 4.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.245532704817 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.329175668 a.u. 8.9573 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.00015 Y 0.00007 Z -0.64646 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09171 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.05336 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17951 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16096 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16096 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95396 + ---------------------------------------------------------------------------- + Root 2 b3g 0.329190999 a.u. 8.9577 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.64647 Y 0.00013 Z 0.00015 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09172 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05335 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16095 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13143 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13141 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16096 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95396 + ---------------------------------------------------------------------------- + Root 3 b2g 0.329206328 a.u. 8.9582 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X -0.00013 Y 0.64649 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09173 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05335 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16096 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16096 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17954 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95395 + ---------------------------------------------------------------------------- + Root 4 b2g 0.380033896 a.u. 10.3413 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.88016 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19627 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99892 + ---------------------------------------------------------------------------- + Root 5 b3g 0.380045910 a.u. 10.3416 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X -0.88029 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19633 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99892 + ---------------------------------------------------------------------------- + Root 6 b1g 0.380057925 a.u. 10.3419 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z 0.88042 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19640 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99892 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.245532704817 + Excitation energy = 0.329175667777 + Excited state energy = -2234.916357037040 + + + Task times cpu: 26.6s wall: 26.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 813.2 + Time prior to 1st pass: 813.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2076975950 -2.24D+03 1.94D-02 7.39D-02 814.4 + 5.17D-03 5.26D-02 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2235.2277836506 -2.01D-02 3.43D-03 1.88D-03 815.6 + 3.59D-03 1.87D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.2291329027 -1.35D-03 5.89D-04 2.80D-04 816.8 + 7.49D-04 4.20D-04 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.2292527350 -1.20D-04 2.45D-04 3.31D-06 818.0 + 2.01D-04 4.39D-06 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.2292574370 -4.70D-06 3.12D-05 3.00D-07 819.2 + 2.73D-05 3.35D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.2292575277 -9.07D-08 8.40D-06 4.21D-09 820.4 + 5.07D-06 1.27D-09 + + + Total DFT energy = -2235.229257527732 + One electron energy = -3111.474282457632 + Coulomb energy = 958.985742073778 + Exchange-Corr. energy = -82.740717143877 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022013 + + Total iterative time = 7.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.824764D+01 Symmetry=b2u + MO Center= 8.9D-28, -2.3D-14, 6.0D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992926 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.077144D+00 Symmetry=ag + MO Center= 7.1D-11, 1.0D-10, -3.4D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134608 5 As s 2 -0.488067 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.129812D+00 Symmetry=b1u + MO Center= 2.1D-21, 2.1D-21, 2.6D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083838 5 As pz 8 0.433349 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.129811D+00 Symmetry=b3u + MO Center= -5.9D-11, 6.8D-22, -4.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083839 5 As px 6 0.433349 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.129811D+00 Symmetry=b2u + MO Center= 1.0D-21, -8.9D-11, -7.3D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083839 5 As py 7 0.433349 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.693941D+00 Symmetry=ag + MO Center= -2.6D-26, -1.2D-26, -2.3D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957016 5 As dzz 18 -0.700579 5 As dxx + 21 -0.256437 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.693941D+00 Symmetry=b2g + MO Center= 4.9D-21, 7.7D-32, -5.7D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716072 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.693941D+00 Symmetry=b3g + MO Center= 8.6D-32, 5.2D-21, -5.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716072 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.693940D+00 Symmetry=b1g + MO Center= -2.0D-22, -2.0D-22, -6.0D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716072 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.693940D+00 Symmetry=ag + MO Center= 3.0D-27, -2.7D-27, -2.7D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957013 5 As dyy 18 -0.700587 5 As dxx + 23 -0.256426 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.034848D-01 Symmetry=ag + MO Center= -4.2D-11, -3.3D-11, 3.4D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646789 5 As s 3 -0.408215 5 As s + 5 0.407317 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.489572D-01 Symmetry=b1u + MO Center= 5.1D-19, 5.1D-19, -2.4D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.842555 5 As pz 11 -0.330694 5 As pz + 17 -0.283603 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.489455D-01 Symmetry=b3u + MO Center= 9.6D-12, 4.3D-19, -5.1D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.842588 5 As px 9 -0.330703 5 As px + 15 -0.283564 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.489338D-01 Symmetry=b2u + MO Center= 4.2D-19, 1.3D-12, -5.1D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.842622 5 As py 10 -0.330712 5 As py + 16 -0.283525 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.932534D-01 Symmetry=ag + MO Center= -1.3D-25, 2.7D-26, 2.6D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.093221 5 As s 4 -1.745733 5 As s + 24 -0.576080 5 As dxx 27 -0.576139 5 As dyy + 29 -0.576021 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.934614D-01 Symmetry=b1u + MO Center= 4.9D-20, 4.9D-20, -2.4D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.287604 5 As pz 14 1.114848 5 As pz + 11 -0.305306 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.934962D-01 Symmetry=b3u + MO Center= 2.0D-11, 3.3D-20, -4.0D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.287612 5 As px 12 1.114823 5 As px + 9 -0.305296 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.935310D-01 Symmetry=b2u + MO Center= 3.3D-20, 2.0D-11, -4.0D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.287621 5 As py 13 1.114797 5 As py + 10 -0.305286 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.706377D-01 Symmetry=ag + MO Center= 6.7D-27, -1.0D-26, -2.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986311 5 As dzz 24 -0.721993 5 As dxx + 27 -0.264214 5 As dyy 23 -0.241738 5 As dzz + 18 0.176974 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.706392D-01 Symmetry=b2g + MO Center= -2.6D-34, 2.5D-38, 2.3D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768554 5 As dxz 20 -0.433480 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.706469D-01 Symmetry=b3g + MO Center= -2.5D-38, -8.1D-35, 8.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768554 5 As dyz 22 -0.433479 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.706547D-01 Symmetry=b1g + MO Center= -1.4D-34, -9.6D-35, 1.9D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768554 5 As dxy 19 -0.433479 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.706562D-01 Symmetry=ag + MO Center= 2.6D-26, -3.9D-26, -1.2D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986255 5 As dyy 24 -0.722026 5 As dxx + 29 -0.264334 5 As dzz 21 -0.241746 5 As dyy + 18 0.176960 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.180922D+00 Symmetry=ag + MO Center= -7.6D-26, -1.7D-26, 4.2D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.454077 5 As s 24 -1.823583 5 As dxx + 27 -1.823588 5 As dyy 29 -1.823577 5 As dzz + 4 0.770243 5 As s 3 -0.621945 5 As s + 2 0.181167 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.824181D+01 Symmetry=b2u + MO Center= 8.0D-28, -1.6D-14, 7.3D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992921 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.070555D+00 Symmetry=ag + MO Center= 5.4D-11, 8.2D-11, 1.1D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133401 5 As s 2 -0.488269 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.121395D+00 Symmetry=b1u + MO Center= 7.4D-23, 9.1D-23, 3.2D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084212 5 As pz 8 0.433479 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.121394D+00 Symmetry=b3u + MO Center= -6.0D-11, -3.7D-21, -1.4D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084212 5 As px 6 0.433479 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.121393D+00 Symmetry=b2u + MO Center= -5.4D-21, -8.8D-11, -2.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084212 5 As py 7 0.433479 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.684592D+00 Symmetry=ag + MO Center= -3.0D-27, -1.9D-27, -6.7D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958754 5 As dzz 18 -0.701849 5 As dxx + 21 -0.256905 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.684592D+00 Symmetry=b2g + MO Center= -3.0D-21, -1.3D-32, 1.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719187 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.684591D+00 Symmetry=b3g + MO Center= -1.7D-32, -3.4D-21, 2.1D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719187 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.684590D+00 Symmetry=b1g + MO Center= 2.3D-21, 2.4D-21, 5.3D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719187 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.684590D+00 Symmetry=ag + MO Center= -4.0D-27, 1.7D-26, 3.8D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958750 5 As dyy 18 -0.701861 5 As dxx + 23 -0.256889 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.909960D-01 Symmetry=ag + MO Center= -5.7D-27, -2.5D-27, 8.8D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.581430 5 As s 5 0.571712 5 As s + 3 -0.440694 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.164583D-01 Symmetry=b1u + MO Center= 3.5D-19, 3.5D-19, -2.5D-11, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.691411 5 As pz 17 -0.447629 5 As pz + 11 -0.287670 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.164430D-01 Symmetry=b3u + MO Center= 2.0D-11, 2.7D-19, -2.7D-19, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.691455 5 As px 15 -0.447584 5 As px + 9 -0.287683 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.164276D-01 Symmetry=b2u + MO Center= 2.6D-19, 2.0D-11, -2.7D-19, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.691499 5 As py 16 -0.447539 5 As py + 10 -0.287695 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.918904D-01 Symmetry=ag + MO Center= 3.0D-26, -1.3D-25, 2.4D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.096258 5 As s 4 -1.766114 5 As s + 24 -0.587590 5 As dxx 27 -0.587622 5 As dyy + 29 -0.587559 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.469488D-01 Symmetry=b1u + MO Center= -2.1D-21, -2.1D-21, 1.1D-11, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.240154 5 As pz 14 1.214385 5 As pz + 11 -0.344972 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.469804D-01 Symmetry=b3u + MO Center= -1.4D-11, -2.6D-21, 2.7D-21, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.240170 5 As px 12 1.214360 5 As px + 9 -0.344962 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.470120D-01 Symmetry=b2u + MO Center= -2.6D-21, -1.4D-11, 2.7D-21, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.240186 5 As py 13 1.214336 5 As py + 10 -0.344951 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.503196D-01 Symmetry=ag + MO Center= -2.2D-28, -5.5D-28, 2.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986564 5 As dzz 24 -0.722185 5 As dxx + 27 -0.264316 5 As dyy 23 -0.234756 5 As dzz + 18 0.171857 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.503209D-01 Symmetry=b2g + MO Center= 4.8D-35, 2.0D-38, -1.2D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769024 5 As dxz 20 -0.420956 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.503282D-01 Symmetry=b3g + MO Center= -1.5D-38, -9.1D-35, -2.5D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769024 5 As dyz 22 -0.420955 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.503355D-01 Symmetry=b1g + MO Center= 1.2D-34, 2.3D-35, -3.4D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769024 5 As dxy 19 -0.420955 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.503368D-01 Symmetry=ag + MO Center= -1.9D-27, -7.5D-27, -7.4D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986526 5 As dyy 24 -0.722217 5 As dxx + 29 -0.264372 5 As dzz 21 -0.234759 5 As dyy + 18 0.171851 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.227668D+00 Symmetry=ag + MO Center= 2.2D-26, -7.9D-26, 1.4D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.427461 5 As s 24 -1.820445 5 As dxx + 27 -1.820449 5 As dyy 29 -1.820440 5 As dzz + 4 0.775044 5 As s 3 -0.611157 5 As s + 2 0.180695 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.999 0.992 0.992 0.992 0.999 0.992 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.992 0.992 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7520 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.494545 -10.298654 -3.195891 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.494327 -10.298472 -3.195855 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.494762 -10.298837 -3.195926 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.491 -0.116 10.192 + 2 2 15 17 b3g -0.491 -0.116 10.192 + 3 2 15 18 b2g -0.491 -0.116 10.193 + 4 1 18 19 b2g -0.249 0.193 12.033 + 5 1 17 19 b3g -0.249 0.193 12.033 + 6 1 16 19 b1g -0.249 0.193 12.033 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.9 + 2 12 0 0.14E-01 0.32E-01 4.5 + 3 18 0 0.13E-02 0.42E-03 4.5 + 4 24 6 0.94E-04 0.78E-06 4.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.229257527732 a.u. + = 3.7520 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.332998696 a.u. 9.0614 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00018 Y 0.00009 Z -0.64695 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09292 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.05266 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18028 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16165 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16165 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95367 + ---------------------------------------------------------------------------- + Root 2 b3g 0.333014194 a.u. 9.0618 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X -0.64697 Y -0.00016 Z -0.00018 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09293 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05266 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16165 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13200 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13198 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16166 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95366 + ---------------------------------------------------------------------------- + Root 3 b2g 0.333029688 a.u. 9.0622 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X -0.00016 Y 0.64699 Z 0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09294 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05266 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16165 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16166 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18032 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95366 + ---------------------------------------------------------------------------- + Root 4 b2g 0.381099894 a.u. 10.3703 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.88058 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19701 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99892 + ---------------------------------------------------------------------------- + Root 5 b3g 0.381111902 a.u. 10.3706 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X -0.88071 Y 0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19707 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99892 + ---------------------------------------------------------------------------- + Root 6 b1g 0.381123912 a.u. 10.3709 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z 0.88084 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19714 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99892 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.229257527732 + Excitation energy = 0.332998696492 + Excited state energy = -2234.896258831239 + + + Task times cpu: 25.4s wall: 25.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 838.6 + Time prior to 1st pass: 838.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.9032101266 -2.24D+03 2.07D-02 8.35D-02 839.8 + 5.83D-03 5.95D-02 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2235.9250437252 -2.18D-02 3.85D-03 2.88D-03 841.0 + 3.85D-03 2.78D-03 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.9270267394 -1.98D-03 6.38D-04 3.51D-04 842.2 + 8.56D-04 5.52D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.9271751183 -1.48D-04 2.22D-04 2.75D-06 843.4 + 2.84D-04 7.84D-06 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.9271798618 -4.74D-06 3.09D-05 2.59D-07 844.6 + 2.55D-05 3.13D-07 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.9271799335 -7.16D-08 8.57D-06 4.53D-09 845.8 + 8.75D-06 2.99D-09 + + + Total DFT energy = -2235.927179933493 + One electron energy = -3112.125385807144 + Coulomb energy = 959.671739282758 + Exchange-Corr. energy = -83.473533409107 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021376 + + Total iterative time = 7.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.832787D+01 Symmetry=b2u + MO Center= -7.6D-29, 6.3D-16, 5.2D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993082 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.109565D+00 Symmetry=ag + MO Center= 2.5D-11, 2.4D-11, 2.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140124 5 As s 2 -0.487721 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.161669D+00 Symmetry=b1u + MO Center= -2.9D-21, -3.0D-21, -3.9D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084505 5 As pz 8 0.433230 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.161668D+00 Symmetry=b3u + MO Center= -1.2D-11, 1.9D-22, -9.1D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084505 5 As px 6 0.433230 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.161668D+00 Symmetry=b2u + MO Center= 1.7D-22, -1.1D-11, -8.4D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084505 5 As py 7 0.433230 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.719021D+00 Symmetry=ag + MO Center= -2.4D-25, -8.6D-26, -2.9D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957656 5 As dzz 18 -0.701049 5 As dxx + 21 -0.256607 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.719021D+00 Symmetry=b2g + MO Center= 5.3D-21, 7.3D-32, -5.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717219 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.719020D+00 Symmetry=b3g + MO Center= 7.6D-32, 5.4D-21, -5.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717219 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.719019D+00 Symmetry=b1g + MO Center= 6.7D-23, 6.7D-23, -7.2D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717219 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.719019D+00 Symmetry=ag + MO Center= 5.3D-26, -7.3D-26, -1.7D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957654 5 As dyy 18 -0.701055 5 As dxx + 23 -0.256599 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.049109D-01 Symmetry=ag + MO Center= -5.5D-09, -5.4D-09, 5.5D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.652909 5 As s 3 -0.411274 5 As s + 5 0.402534 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.484443D-01 Symmetry=b1u + MO Center= 9.6D-18, 9.7D-18, -5.5D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.852801 5 As pz 11 -0.332232 5 As pz + 17 -0.271716 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.484328D-01 Symmetry=b3u + MO Center= 5.4D-09, 8.0D-18, -9.5D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.852834 5 As px 9 -0.332241 5 As px + 15 -0.271678 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.484212D-01 Symmetry=b2u + MO Center= 7.9D-18, 5.4D-09, -9.5D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.852866 5 As py 10 -0.332250 5 As py + 16 -0.271640 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.990352D-01 Symmetry=b1u + MO Center= 3.5D-19, 3.5D-19, -5.1D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.290163 5 As pz 14 1.107026 5 As pz + 11 -0.301267 5 As pz + + Vector 20 Occ=0.000000D+00 E= 1.990701D-01 Symmetry=b3u + MO Center= 4.2D-11, 2.3D-19, -2.8D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.290171 5 As px 12 1.107001 5 As px + 9 -0.301257 5 As px + + Vector 21 Occ=0.000000D+00 E= 1.991050D-01 Symmetry=b2u + MO Center= 2.3D-19, 4.2D-11, -2.8D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.290179 5 As py 13 1.106976 5 As py + 10 -0.301248 5 As py + + Vector 22 Occ=0.000000D+00 E= 1.995404D-01 Symmetry=ag + MO Center= -7.8D-25, -3.8D-25, -2.3D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.068366 5 As s 4 -1.749622 5 As s + 24 -0.562111 5 As dxx 27 -0.562173 5 As dyy + 29 -0.562049 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.709884D-01 Symmetry=ag + MO Center= -1.8D-25, 7.2D-26, -5.6D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986413 5 As dzz 24 -0.722068 5 As dxx + 27 -0.264238 5 As dyy 23 -0.239190 5 As dzz + 18 0.175110 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.709899D-01 Symmetry=b2g + MO Center= -1.1D-33, 1.8D-35, -5.0D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768737 5 As dxz 20 -0.428912 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.709976D-01 Symmetry=b3g + MO Center= -6.9D-35, 1.2D-33, -1.9D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768737 5 As dyz 22 -0.428911 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.710054D-01 Symmetry=b1g + MO Center= 3.4D-33, -3.5D-34, 5.8D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768737 5 As dxy 19 -0.428911 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.710068D-01 Symmetry=ag + MO Center= 7.2D-26, -5.3D-25, 4.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986357 5 As dyy 24 -0.722099 5 As dxx + 29 -0.264364 5 As dzz 21 -0.239198 5 As dyy + 18 0.175095 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.180641D+00 Symmetry=ag + MO Center= 1.1D-24, -3.4D-25, 3.1D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.475767 5 As s 24 -1.827365 5 As dxx + 27 -1.827370 5 As dyy 29 -1.827360 5 As dzz + 4 0.754640 5 As s 3 -0.624098 5 As s + 2 0.178941 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.832200D+01 Symmetry=b2u + MO Center= -4.4D-24, 9.0D-13, -4.3D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993076 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.102800D+00 Symmetry=ag + MO Center= 1.6D-11, 1.5D-11, 6.8D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.138835 5 As s 2 -0.487957 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.153066D+00 Symmetry=b1u + MO Center= -7.9D-22, -8.9D-22, -5.2D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084941 5 As pz 8 0.433382 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.153065D+00 Symmetry=b3u + MO Center= -2.3D-11, -1.6D-21, -3.7D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084941 5 As px 6 0.433382 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.153064D+00 Symmetry=b2u + MO Center= -1.5D-21, -2.2D-11, -3.9D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084941 5 As py 7 0.433382 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.709049D+00 Symmetry=ag + MO Center= 5.6D-27, 3.0D-27, 1.6D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959433 5 As dzz 18 -0.702348 5 As dxx + 21 -0.257085 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.709048D+00 Symmetry=b2g + MO Center= -2.7D-21, -1.1D-32, 1.7D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720405 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.709048D+00 Symmetry=b3g + MO Center= -1.2D-32, -2.9D-21, 1.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720405 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.709047D+00 Symmetry=b1g + MO Center= 2.9D-21, 2.9D-21, 7.1D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720405 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.709046D+00 Symmetry=ag + MO Center= 1.1D-28, 4.9D-27, 9.7D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959430 5 As dyy 18 -0.702357 5 As dxx + 23 -0.257072 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.895276D-01 Symmetry=ag + MO Center= -7.7D-09, -7.6D-09, 7.8D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.595128 5 As s 4 0.570094 5 As s + 3 -0.443502 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.177568D-01 Symmetry=b1u + MO Center= 1.8D-17, 1.8D-17, -7.9D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.679759 5 As pz 17 -0.459475 5 As pz + 11 -0.283144 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.177413D-01 Symmetry=b3u + MO Center= 7.8D-09, 1.5D-17, -1.8D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.679803 5 As px 15 -0.459431 5 As px + 9 -0.283157 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.177257D-01 Symmetry=b2u + MO Center= 1.5D-17, 7.7D-09, -1.7D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.679847 5 As py 16 -0.459386 5 As py + 10 -0.283169 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.841164D-01 Symmetry=ag + MO Center= 7.3D-11, 7.5D-11, -1.4D-10, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.099179 5 As s 4 -1.768015 5 As s + 24 -0.591012 5 As dxx 27 -0.591042 5 As dyy + 29 -0.590983 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.465822D-01 Symmetry=b1u + MO Center= -2.9D-20, -2.8D-20, 1.8D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.235811 5 As pz 14 1.220940 5 As pz + 11 -0.346443 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.466135D-01 Symmetry=b3u + MO Center= -9.1D-11, -8.1D-21, 9.0D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.235828 5 As px 12 1.220916 5 As px + 9 -0.346433 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.466448D-01 Symmetry=b2u + MO Center= -7.3D-21, -9.2D-11, 7.9D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.235844 5 As py 13 1.220891 5 As py + 10 -0.346422 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.499681D-01 Symmetry=ag + MO Center= 4.2D-25, -3.3D-26, 1.3D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986654 5 As dzz 24 -0.722250 5 As dxx + 27 -0.264342 5 As dyy 23 -0.231963 5 As dzz + 18 0.169812 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.499695D-01 Symmetry=b2g + MO Center= 3.7D-33, 6.7D-36, -4.2D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769185 5 As dxz 20 -0.415948 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.499767D-01 Symmetry=b3g + MO Center= -7.4D-36, -1.7D-33, 2.1D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769185 5 As dyz 22 -0.415948 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.499840D-01 Symmetry=b1g + MO Center= -2.0D-33, 3.1D-33, 6.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769185 5 As dxy 19 -0.415947 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.499853D-01 Symmetry=ag + MO Center= 7.4D-25, -1.7D-24, -8.7D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986616 5 As dyy 24 -0.722284 5 As dxx + 29 -0.264394 5 As dzz 21 -0.231966 5 As dyy + 18 0.169808 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.224681D+00 Symmetry=ag + MO Center= 7.3D-26, 2.4D-26, 1.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.420607 5 As s 24 -1.819081 5 As dxx + 27 -1.819086 5 As dyy 29 -1.819077 5 As dzz + 4 0.777181 5 As s 3 -0.610518 5 As s + 2 0.180085 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 0.999 0.989 0.989 0.989 0.989 0.989 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.989 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.376993 -10.170649 -3.206344 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.376782 -10.170474 -3.206308 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.377203 -10.170824 -3.206379 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.490 -0.118 10.116 + 2 2 15 17 b3g -0.490 -0.118 10.117 + 3 2 15 18 b2g -0.490 -0.118 10.117 + 4 1 18 19 b3u -0.248 0.199 12.176 + 5 1 17 19 b2u -0.248 0.199 12.176 + 6 1 16 19 au -0.248 0.199 12.177 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.9 + 2 12 0 0.33E-01 0.31E-01 4.5 + 3 18 0 0.83E-02 0.18E-02 4.5 + 4 24 0 0.11E-02 0.38E-04 4.5 + 5 30 3 0.37E-01 0.11E-02 4.5 + 6 33 3 0.23E-02 0.67E-03 3.3 + 7 36 6 0.84E-04 0.14E-05 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.927179933493 a.u. + = 3.7528 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.330976639 a.u. 9.0063 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00019 Y 0.00009 Z -0.67324 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10001 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.05171 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17790 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15951 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15952 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95442 + ---------------------------------------------------------------------------- + Root 2 b3g 0.330992203 a.u. 9.0068 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X -0.67326 Y -0.00017 Z -0.00019 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10002 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.05171 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15951 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13026 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13024 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15952 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95441 + ---------------------------------------------------------------------------- + Root 3 b2g 0.331007763 a.u. 9.0072 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X -0.00017 Y 0.67327 Z 0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10003 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05171 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15952 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15952 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17794 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95440 + ---------------------------------------------------------------------------- + Root 4 b2g 0.384343905 a.u. 10.4585 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.86243 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19058 + + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.99867 + ---------------------------------------------------------------------------- + Root 5 b3g 0.384355541 a.u. 10.4589 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.86256 Y -0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19064 + + Occ. 17 alpha b3u --- Virt. 22 alpha ag 0.99867 + ---------------------------------------------------------------------------- + Root 6 b1g 0.384367178 a.u. 10.4592 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00002 Z -0.86270 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19071 + + Occ. 16 alpha b1u --- Virt. 22 alpha ag -0.99867 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.927179933493 + Excitation energy = 0.330976638674 + Excited state energy = -2235.596203294820 + + + Task times cpu: 36.6s wall: 36.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 875.3 + Time prior to 1st pass: 875.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.1332328469 -2.24D+03 1.79D-02 6.13D-02 876.6 + 7.15D-03 4.32D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2235.1524153079 -1.92D-02 2.40D-03 1.56D-03 877.9 + 3.34D-03 1.47D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.1532515603 -8.36D-04 4.30D-04 1.74D-04 879.2 + 6.45D-04 3.39D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.1533358549 -8.43D-05 2.71D-04 3.99D-06 880.5 + 2.25D-04 9.14D-06 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.1533420370 -6.18D-06 2.54D-05 3.57D-07 881.9 + 4.83D-05 5.51D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.1533422169 -1.80D-07 1.64D-05 1.20D-08 883.2 + 1.50D-05 1.34D-08 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2235.1533422762 -5.93D-08 1.93D-06 2.58D-10 884.6 + 2.04D-06 1.70D-10 + + + Total DFT energy = -2235.153342276228 + One electron energy = -3111.587214984326 + Coulomb energy = 959.107315377525 + Exchange-Corr. energy = -82.673442669428 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022209 + + Total iterative time = 9.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.839111D+01 Symmetry=b2u + MO Center= -2.9D-24, 8.5D-13, -2.8D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992892 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.161921D+00 Symmetry=ag + MO Center= 2.5D-13, 2.5D-13, 3.3D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.138118 5 As s 2 -0.487796 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.196918D+00 Symmetry=b1u + MO Center= -1.3D-23, -1.3D-23, -1.3D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084045 5 As pz 8 0.433498 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.196917D+00 Symmetry=b3u + MO Center= 9.3D-14, -1.5D-23, -1.4D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084045 5 As px 6 0.433498 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.196916D+00 Symmetry=b2u + MO Center= -1.5D-23, 9.7D-14, -1.4D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084045 5 As py 7 0.433498 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.731959D+00 Symmetry=ag + MO Center= 2.0D-28, 1.0D-28, -2.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957281 5 As dzz 18 -0.700774 5 As dxx + 21 -0.256507 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.731959D+00 Symmetry=b2g + MO Center= -1.7D-23, 1.4D-35, -1.7D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716547 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.731959D+00 Symmetry=b3g + MO Center= 1.4D-35, -1.7D-23, -1.7D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716547 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.731958D+00 Symmetry=b1g + MO Center= -1.7D-23, -1.7D-23, 1.2D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716547 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.731958D+00 Symmetry=ag + MO Center= 1.1D-28, -4.6D-29, 6.5D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957278 5 As dyy 18 -0.700781 5 As dxx + 23 -0.256497 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.197138D-01 Symmetry=ag + MO Center= -2.9D-09, -2.9D-09, 2.7D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637645 5 As s 5 0.420445 5 As s + 3 -0.407048 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.588317D-01 Symmetry=b1u + MO Center= 2.0D-18, 2.0D-18, -2.7D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.840523 5 As pz 11 -0.329749 5 As pz + 17 -0.285948 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.588203D-01 Symmetry=b3u + MO Center= 2.9D-09, 1.7D-18, -2.2D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.840557 5 As px 9 -0.329758 5 As px + 15 -0.285908 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.588088D-01 Symmetry=b2u + MO Center= 1.7D-18, 2.9D-09, -2.2D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.840591 5 As py 10 -0.329768 5 As py + 16 -0.285869 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.931537D-01 Symmetry=ag + MO Center= 3.7D-10, 3.7D-10, -5.6D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.111377 5 As s 4 -1.744790 5 As s + 24 -0.586842 5 As dxx 27 -0.586895 5 As dyy + 29 -0.586789 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.095404D-01 Symmetry=b1u + MO Center= 1.1D-19, 1.1D-19, 5.4D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.287085 5 As pz 14 1.116380 5 As pz + 11 -0.305590 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.095766D-01 Symmetry=b3u + MO Center= -3.5D-10, 6.3D-20, -8.1D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.287093 5 As px 12 1.116354 5 As px + 9 -0.305580 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.096127D-01 Symmetry=b2u + MO Center= 6.3D-20, -3.5D-10, -8.2D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.287102 5 As py 13 1.116329 5 As py + 10 -0.305570 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.821636D-01 Symmetry=ag + MO Center= -1.9D-25, 1.3D-25, 3.7D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986353 5 As dzz 24 -0.722024 5 As dxx + 27 -0.264230 5 As dyy 23 -0.240687 5 As dzz + 18 0.176204 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.821650D-01 Symmetry=b2g + MO Center= -2.0D-34, 1.7D-38, -6.5D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768631 5 As dxz 20 -0.431595 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.821726D-01 Symmetry=b3g + MO Center= -2.3D-37, 5.5D-34, -1.6D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768631 5 As dyz 22 -0.431595 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.821803D-01 Symmetry=b1g + MO Center= 5.6D-34, 2.8D-34, -2.0D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768631 5 As dxy 19 -0.431594 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.821817D-01 Symmetry=ag + MO Center= 9.5D-26, -2.4D-25, -8.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986299 5 As dyy 24 -0.722057 5 As dxx + 29 -0.264341 5 As dzz 21 -0.240694 5 As dyy + 18 0.176191 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.203222D+00 Symmetry=ag + MO Center= -6.8D-25, -7.3D-25, -6.5D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.435780 5 As s 24 -1.819968 5 As dxx + 27 -1.819973 5 As dyy 29 -1.819962 5 As dzz + 4 0.780795 5 As s 3 -0.621796 5 As s + 2 0.181663 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.838513D+01 Symmetry=b2u + MO Center= -5.1D-24, 1.1D-12, -4.8D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992884 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.154104D+00 Symmetry=ag + MO Center= 1.4D-11, 1.3D-11, 6.6D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136982 5 As s 2 -0.487987 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.186917D+00 Symmetry=b1u + MO Center= -7.8D-22, -7.9D-22, -5.2D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084362 5 As pz 8 0.433617 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.186916D+00 Symmetry=b3u + MO Center= -1.9D-11, -1.3D-21, -3.1D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084362 5 As px 6 0.433617 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.186915D+00 Symmetry=b2u + MO Center= -1.3D-21, -1.9D-11, -3.0D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084362 5 As py 7 0.433617 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.722114D+00 Symmetry=ag + MO Center= -6.8D-27, -3.1D-27, -2.1D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959081 5 As dzz 18 -0.702088 5 As dxx + 21 -0.256993 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.722114D+00 Symmetry=b2g + MO Center= -2.2D-21, -7.7D-33, 1.3D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719772 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.722113D+00 Symmetry=b3g + MO Center= -7.8D-33, -2.3D-21, 1.3D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719772 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.722112D+00 Symmetry=b1g + MO Center= 2.4D-21, 2.4D-21, 5.8D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719772 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.722112D+00 Symmetry=ag + MO Center= 2.7D-27, -5.6D-27, -6.8D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959076 5 As dyy 18 -0.702101 5 As dxx + 23 -0.256976 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.935304D-01 Symmetry=ag + MO Center= -2.9D-26, -2.9D-26, 3.5D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.611389 5 As s 4 0.586470 5 As s + 3 -0.437223 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.060205D-01 Symmetry=b1u + MO Center= 3.5D-19, 3.5D-19, -2.3D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.615889 5 As pz 17 -0.522596 5 As pz + 11 -0.265818 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.060029D-01 Symmetry=b3u + MO Center= 1.9D-11, 2.7D-19, -2.8D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.615942 5 As px 15 -0.522545 5 As px + 9 -0.265833 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.059853D-01 Symmetry=b2u + MO Center= 2.7D-19, 1.9D-11, -2.8D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.615995 5 As py 16 -0.522494 5 As py + 10 -0.265848 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.686302D-01 Symmetry=ag + MO Center= -4.4D-09, -4.4D-09, 4.8D-09, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.225611 5 As s 4 -1.730507 5 As s + 24 -0.658887 5 As dxx 27 -0.658911 5 As dyy + 29 -0.658863 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.265169D-01 Symmetry=b1u + MO Center= -1.1D-19, -1.1D-19, -4.8D-09, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.254376 5 As pz 17 1.210473 5 As pz + 11 -0.361623 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.265477D-01 Symmetry=b3u + MO Center= 4.4D-09, -9.1D-20, 1.0D-19, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.254350 5 As px 15 1.210495 5 As px + 9 -0.361612 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.265786D-01 Symmetry=b2u + MO Center= -9.1D-20, 4.4D-09, 1.0D-19, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.254324 5 As py 16 1.210517 5 As py + 10 -0.361601 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.798076D-01 Symmetry=ag + MO Center= 5.0D-26, 3.7D-26, 9.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986611 5 As dzz 24 -0.722213 5 As dxx + 27 -0.264331 5 As dyy 23 -0.233418 5 As dzz + 18 0.170877 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.798091D-01 Symmetry=b2g + MO Center= 3.6D-35, -2.2D-36, 4.7D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769103 5 As dxz 20 -0.418558 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.798170D-01 Symmetry=b3g + MO Center= 3.9D-36, -1.4D-34, 8.2D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769103 5 As dyz 22 -0.418557 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.798249D-01 Symmetry=b1g + MO Center= -2.7D-34, -4.3D-34, 5.3D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769103 5 As dxy 19 -0.418557 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.798264D-01 Symmetry=ag + MO Center= -5.9D-26, 4.8D-26, 9.3D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986567 5 As dyy 24 -0.722254 5 As dxx + 29 -0.264381 5 As dzz 21 -0.233421 5 As dyy + 18 0.170873 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.238741D+00 Symmetry=ag + MO Center= -5.3D-24, -8.0D-25, 1.9D-24, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.303812 5 As s 24 -1.797384 5 As dxx + 27 -1.797391 5 As dyy 29 -1.797378 5 As dzz + 4 0.838037 5 As s 3 -0.597780 5 As s + 2 0.184906 5 As s 18 -0.151123 5 As dxx + 21 -0.151121 5 As dyy 23 -0.151124 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.999 0.982 0.982 0.982 0.999 0.982 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.982 0.982 1.000 1.000 1.000 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7522 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.529183 -10.331271 -3.197912 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.528962 -10.331087 -3.197875 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.529404 -10.331455 -3.197949 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.494 -0.106 10.545 + 2 2 15 17 b3g -0.494 -0.106 10.545 + 3 2 15 18 b2g -0.494 -0.106 10.546 + 4 1 18 19 b2g -0.259 0.193 12.299 + 5 1 17 19 b3g -0.259 0.193 12.299 + 6 1 16 19 b1g -0.259 0.193 12.299 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.9 + 2 12 0 0.23E-01 0.31E-01 4.5 + 3 18 0 0.14E-02 0.13E-02 4.5 + 4 24 6 0.89E-04 0.79E-06 4.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.153342276228 a.u. + = 3.7522 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.321765585 a.u. 8.7557 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X -0.00019 Y -0.00009 Z -0.67321 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09722 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.05408 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17898 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16048 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16048 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94962 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.08621 + ---------------------------------------------------------------------------- + Root 2 b3g 0.321780614 a.u. 8.7561 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.67322 Y -0.00016 Z -0.00019 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09723 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05408 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16048 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13104 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13102 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16049 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94961 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.08621 + ---------------------------------------------------------------------------- + Root 3 b2g 0.321795639 a.u. 8.7565 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00016 Y 0.67324 Z -0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09724 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05407 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16048 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16049 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17901 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94961 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.08621 + ---------------------------------------------------------------------------- + Root 4 b2g 0.376645575 a.u. 10.2491 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.85715 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18448 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99823 + ---------------------------------------------------------------------------- + Root 5 b3g 0.376657594 a.u. 10.2494 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X -0.85729 Y 0.00003 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18455 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99823 + ---------------------------------------------------------------------------- + Root 6 b1g 0.376669615 a.u. 10.2497 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.00002 Z -0.85742 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18461 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99824 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.153342276228 + Excitation energy = 0.321765585439 + Excited state energy = -2234.831576690789 + + + Task times cpu: 27.6s wall: 27.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 902.9 + Time prior to 1st pass: 902.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.4587718308 -2.24D+03 2.59D-02 1.56D-01 904.1 + 1.38D-02 1.32D-01 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2236.4840293362 -2.53D-02 8.02D-03 6.32D-03 905.3 + 4.94D-03 4.46D-03 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -2236.4884693665 -4.44D-03 1.67D-03 1.40D-03 906.5 + 1.98D-03 2.17D-03 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.4892279871 -7.59D-04 2.80D-04 4.32D-06 907.8 + 6.92D-04 2.07D-05 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2236.4892369166 -8.93D-06 7.52D-05 1.06D-06 909.0 + 1.01D-04 1.46D-06 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2236.4892374738 -5.57D-07 9.38D-06 9.97D-09 910.2 + 1.91D-05 1.83D-08 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2236.4892375257 -5.18D-08 5.81D-07 1.61D-11 911.4 + 7.79D-07 1.98D-11 + + + Total DFT energy = -2236.489237525655 + One electron energy = -3112.459254542477 + Coulomb energy = 960.022224479690 + Exchange-Corr. energy = -84.052207462867 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021001 + + Total iterative time = 8.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.788200D+01 Symmetry=b2u + MO Center= 3.4D-25, -9.1D-14, 3.4D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993292 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.849498D+00 Symmetry=ag + MO Center= 5.0D-11, 5.0D-11, 9.2D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133216 5 As s 2 -0.488428 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.958766D+00 Symmetry=b1u + MO Center= -2.2D-21, -2.2D-21, -2.2D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084565 5 As pz 8 0.432764 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.958765D+00 Symmetry=b3u + MO Center= -3.2D-11, 7.2D-22, -3.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084565 5 As px 6 0.432764 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.958764D+00 Symmetry=b2u + MO Center= 7.2D-22, -3.2D-11, -3.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084565 5 As py 7 0.432764 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.612755D+00 Symmetry=ag + MO Center= -3.5D-27, -4.9D-28, -3.8D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957534 5 As dzz 18 -0.700963 5 As dxx + 21 -0.256572 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.612755D+00 Symmetry=b2g + MO Center= 9.2D-21, 1.6D-31, -9.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717003 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.612754D+00 Symmetry=b3g + MO Center= 1.6D-31, 9.2D-21, -9.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717003 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.612753D+00 Symmetry=b1g + MO Center= 3.6D-22, 3.6D-22, -6.7D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717003 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.612753D+00 Symmetry=ag + MO Center= 2.1D-26, -3.1D-26, -7.7D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957534 5 As dyy 18 -0.700965 5 As dxx + 23 -0.256569 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.476308D-01 Symmetry=ag + MO Center= -6.8D-09, -6.8D-09, 6.9D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671201 5 As s 3 -0.417123 5 As s + 5 0.390672 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.162379D-01 Symmetry=b1u + MO Center= 1.6D-17, 1.6D-17, -6.8D-09, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.865793 5 As pz 11 -0.335629 5 As pz + 17 -0.256486 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.162260D-01 Symmetry=b3u + MO Center= 6.7D-09, 1.3D-17, -1.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.865824 5 As px 9 -0.335637 5 As px + 15 -0.256449 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.162142D-01 Symmetry=b2u + MO Center= 1.3D-17, 6.7D-09, -1.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.865856 5 As py 10 -0.335646 5 As py + 16 -0.256412 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.774842D-01 Symmetry=ag + MO Center= 2.3D-23, 2.3D-23, -2.5D-23, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.992991 5 As s 4 -1.761725 5 As s + 24 -0.520356 5 As dxx 27 -0.520427 5 As dyy + 29 -0.520284 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.795778D-01 Symmetry=b1u + MO Center= 5.4D-19, 5.4D-19, -6.3D-11, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.293276 5 As pz 14 1.096895 5 As pz + 11 -0.297288 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.796131D-01 Symmetry=b3u + MO Center= 5.1D-11, 3.5D-19, -4.2D-19, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.293284 5 As px 12 1.096870 5 As px + 9 -0.297278 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.796485D-01 Symmetry=b2u + MO Center= 3.5D-19, 5.1D-11, -4.2D-19, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.293291 5 As py 13 1.096845 5 As py + 10 -0.297268 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.280031D-01 Symmetry=ag + MO Center= -4.8D-26, 2.3D-25, -2.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986394 5 As dzz 24 -0.722057 5 As dxx + 27 -0.264227 5 As dyy 23 -0.239672 5 As dzz + 18 0.175463 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.280045D-01 Symmetry=b2g + MO Center= 2.2D-33, -4.9D-35, -2.2D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768703 5 As dxz 20 -0.429776 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.280123D-01 Symmetry=b3g + MO Center= -4.9D-35, 7.5D-33, -5.6D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768703 5 As dyz 22 -0.429775 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.280201D-01 Symmetry=b1g + MO Center= 5.2D-33, 2.6D-33, 1.1D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768703 5 As dxy 19 -0.429775 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.280215D-01 Symmetry=ag + MO Center= 4.9D-25, 2.4D-25, -3.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986338 5 As dyy 24 -0.722084 5 As dxx + 29 -0.264365 5 As dzz 21 -0.239680 5 As dyy + 18 0.175447 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.119593D+00 Symmetry=ag + MO Center= 1.5D-25, -3.6D-24, 1.5D-24, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.538792 5 As s 24 -1.837560 5 As dxx + 27 -1.837565 5 As dyy 29 -1.837555 5 As dzz + 4 0.708006 5 As s 3 -0.636606 5 As s + 2 0.174357 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.787702D+01 Symmetry=b2u + MO Center= 2.5D-29, -3.5D-16, 2.5D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993293 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.845925D+00 Symmetry=ag + MO Center= 4.6D-11, 4.6D-11, 7.3D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132101 5 As s 2 -0.488741 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.954263D+00 Symmetry=b1u + MO Center= -7.0D-22, -7.1D-22, -5.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085321 5 As pz 8 0.433002 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.954262D+00 Symmetry=b3u + MO Center= -5.6D-11, -5.9D-21, -7.8D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085321 5 As px 6 0.433002 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.954261D+00 Symmetry=b2u + MO Center= -5.9D-21, -5.6D-11, -7.8D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085321 5 As py 7 0.433002 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.602638D+00 Symmetry=ag + MO Center= -4.3D-27, 2.2D-27, 2.3D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959474 5 As dzz 18 -0.702380 5 As dxx + 21 -0.257094 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.602638D+00 Symmetry=b2g + MO Center= -4.5D-21, -1.9D-32, 2.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720480 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.602637D+00 Symmetry=b3g + MO Center= -2.0D-32, -4.5D-21, 2.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720480 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.602636D+00 Symmetry=b1g + MO Center= 6.9D-21, 6.9D-21, 2.7D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720480 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.602636D+00 Symmetry=ag + MO Center= 6.8D-27, -5.9D-27, -3.5D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959472 5 As dyy 18 -0.702386 5 As dxx + 23 -0.257086 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.508879D-01 Symmetry=ag + MO Center= -2.6D-10, -2.6D-10, 2.8D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.713065 5 As s 4 0.532760 5 As s + 3 -0.460095 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.518246D-01 Symmetry=b1u + MO Center= 9.8D-19, 9.8D-19, -3.2D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.646756 5 As pz 17 -0.492466 5 As pz + 11 -0.273141 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.518087D-01 Symmetry=b3u + MO Center= 3.0D-10, 7.5D-19, -7.9D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.646805 5 As px 15 -0.492418 5 As px + 9 -0.273155 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.517928D-01 Symmetry=b2u + MO Center= 7.5D-19, 3.0D-10, -7.9D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.646854 5 As py 16 -0.492369 5 As py + 10 -0.273169 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.195495D-01 Symmetry=ag + MO Center= 1.8D-25, -5.4D-25, 1.9D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.097798 5 As s 4 -1.776831 5 As s + 24 -0.598159 5 As dxx 27 -0.598183 5 As dyy + 29 -0.598135 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.998310D-01 Symmetry=b1u + MO Center= -1.8D-20, -1.8D-20, 2.1D-11, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.238734 5 As pz 17 1.223037 5 As pz + 11 -0.353244 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.998624D-01 Symmetry=b3u + MO Center= -2.5D-11, -2.2D-20, 2.3D-20, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238708 5 As px 15 1.223057 5 As px + 9 -0.353233 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.998938D-01 Symmetry=b2u + MO Center= -2.2D-20, -2.5D-11, 2.3D-20, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238683 5 As py 16 1.223076 5 As py + 10 -0.353222 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.176106D-01 Symmetry=ag + MO Center= -1.0D-25, -2.3D-26, -1.4D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986658 5 As dzz 24 -0.722253 5 As dxx + 27 -0.264353 5 As dyy 23 -0.231791 5 As dzz + 18 0.169684 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.176118D-01 Symmetry=b2g + MO Center= -3.8D-34, 8.8D-38, 9.8D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769195 5 As dxz 20 -0.415638 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.176186D-01 Symmetry=b3g + MO Center= 3.0D-37, -2.3D-34, 1.9D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769195 5 As dyz 22 -0.415637 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.176253D-01 Symmetry=b1g + MO Center= 9.9D-35, -1.8D-34, 5.0D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769195 5 As dxy 19 -0.415637 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.176266D-01 Symmetry=ag + MO Center= -2.2D-27, 4.3D-26, -1.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986623 5 As dyy 24 -0.722289 5 As dxx + 29 -0.264386 5 As dzz 21 -0.231792 5 As dyy + 18 0.169682 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.165973D+00 Symmetry=ag + MO Center= -4.0D-26, -3.0D-26, -2.1D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.399012 5 As s 24 -1.815384 5 As dxx + 27 -1.815387 5 As dyy 29 -1.815380 5 As dzz + 4 0.776145 5 As s 3 -0.608948 5 As s + 2 0.178961 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.996 0.983 0.983 0.983 0.996 0.983 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.983 0.983 1.000 1.000 1.000 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7576 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.276959 -10.006102 -3.270857 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.276756 -10.005934 -3.270822 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.277163 -10.006271 -3.270892 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.451 -0.152 8.138 + 2 2 15 17 b3g -0.451 -0.152 8.138 + 3 2 15 18 b2g -0.451 -0.152 8.139 + 4 1 18 19 b2g -0.216 0.177 10.713 + 5 1 17 19 b3g -0.216 0.177 10.713 + 6 1 16 19 b1g -0.216 0.177 10.714 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.88E-01 0.10+100 2.6 + 2 12 0 0.17E-01 0.30E-01 2.9 + 3 18 3 0.79E-03 0.90E-03 2.9 + 4 21 6 0.15E-04 0.39E-06 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.489237525655 a.u. + = 3.7576 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.348005621 a.u. 9.4697 eV + = 3.7580 + ---------------------------------------------------------------------------- + Transition Moments X -0.00009 Y -0.00004 Z 0.74135 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.12751 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05556 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.12463 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18587 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16666 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16667 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94194 + ---------------------------------------------------------------------------- + Root 2 b3g 0.348021784 a.u. 9.4702 eV + = 3.7580 + ---------------------------------------------------------------------------- + Transition Moments X -0.74142 Y -0.00008 Z -0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.12754 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05555 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16666 + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.12482 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13609 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13607 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16667 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.94191 + ---------------------------------------------------------------------------- + Root 3 b2g 0.348037942 a.u. 9.4706 eV + = 3.7580 + ---------------------------------------------------------------------------- + Transition Moments X -0.00008 Y 0.74150 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.12757 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05554 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16666 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16666 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.12500 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18590 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94188 + ---------------------------------------------------------------------------- + Root 4 b2g 0.383566571 a.u. 10.4374 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.79762 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16268 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99199 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.12089 + ---------------------------------------------------------------------------- + Root 5 b3g 0.383577006 a.u. 10.4377 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.79783 Y 0.00004 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16277 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99202 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.12072 + ---------------------------------------------------------------------------- + Root 6 b1g 0.383587444 a.u. 10.4379 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.00005 Y -0.00003 Z -0.79804 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16286 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99204 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.12055 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.489237525655 + Excitation energy = 0.348005620672 + Excited state energy = -2236.141231904983 + + + Task times cpu: 19.8s wall: 19.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 922.7 + Time prior to 1st pass: 922.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.8958495702 -2.24D+03 2.73D-02 1.73D-01 923.9 + 1.31D-02 1.45D-01 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2236.9249792608 -2.91D-02 7.67D-03 7.34D-03 925.2 + 5.28D-03 5.64D-03 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -2236.9305263419 -5.55D-03 1.49D-03 1.34D-03 926.4 + 1.77D-03 2.08D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.9311838528 -6.58D-04 3.16D-04 5.37D-06 927.6 + 7.86D-04 2.77D-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2236.9311950770 -1.12D-05 8.37D-05 1.19D-06 928.8 + 1.22D-04 1.59D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2236.9311957216 -6.45D-07 1.46D-05 2.24D-08 930.1 + 3.09D-05 3.15D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2236.9311958108 -8.91D-08 1.52D-06 1.37D-10 931.3 + 3.20D-06 2.32D-10 + + + Total DFT energy = -2236.931195810766 + One electron energy = -3113.028994988078 + Coulomb energy = 960.622279157708 + Exchange-Corr. energy = -84.524479980396 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000020106 + + Total iterative time = 8.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.792053D+01 Symmetry=b2u + MO Center= -3.7D-25, 1.3D-13, -4.0D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993333 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.869925D+00 Symmetry=ag + MO Center= 4.3D-11, 4.3D-11, 5.1D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135483 5 As s 2 -0.488423 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.978247D+00 Symmetry=b1u + MO Center= -2.0D-21, -2.0D-21, -2.1D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085003 5 As pz 8 0.432816 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.978246D+00 Symmetry=b3u + MO Center= -2.4D-11, 7.8D-22, -2.3D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085003 5 As px 6 0.432816 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.978245D+00 Symmetry=b2u + MO Center= 7.8D-22, -2.4D-11, -2.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085003 5 As py 7 0.432816 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.629729D+00 Symmetry=ag + MO Center= 1.0D-26, 4.1D-27, 2.3D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957968 5 As dzz 18 -0.701282 5 As dxx + 21 -0.256686 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.629729D+00 Symmetry=b2g + MO Center= 9.9D-21, 1.5D-31, -1.0D-20, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717782 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.629728D+00 Symmetry=b3g + MO Center= 1.5D-31, 9.9D-21, -1.0D-20, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717782 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.629727D+00 Symmetry=b1g + MO Center= 1.5D-21, 1.5D-21, -2.5D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717782 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.629727D+00 Symmetry=ag + MO Center= -5.5D-28, 2.0D-27, 5.6D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957969 5 As dyy 18 -0.701281 5 As dxx + 23 -0.256688 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.508410D-01 Symmetry=ag + MO Center= -7.8D-11, -7.8D-11, 8.1D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672907 5 As s 3 -0.414212 5 As s + 5 0.374875 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.189758D-01 Symmetry=b1u + MO Center= 1.6D-18, 1.6D-18, -2.2D-11, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.877604 5 As pz 11 -0.337972 5 As pz + 17 -0.242485 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.189641D-01 Symmetry=b3u + MO Center= 2.2D-11, 1.3D-18, -1.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.877634 5 As px 9 -0.337980 5 As px + 15 -0.242450 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.189525D-01 Symmetry=b2u + MO Center= 1.3D-18, 2.2D-11, -1.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.877664 5 As py 10 -0.337988 5 As py + 16 -0.242414 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.851655D-01 Symmetry=b1u + MO Center= 2.0D-19, 2.0D-19, -4.3D-11, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.295973 5 As pz 14 1.087463 5 As pz + 11 -0.293011 5 As pz + + Vector 20 Occ=0.000000D+00 E= 1.852007D-01 Symmetry=b3u + MO Center= 3.7D-11, 1.5D-19, -1.7D-19, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.295980 5 As px 12 1.087439 5 As px + 9 -0.293002 5 As px + + Vector 21 Occ=0.000000D+00 E= 1.852359D-01 Symmetry=b2u + MO Center= 1.5D-19, 3.7D-11, -1.7D-19, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.295986 5 As py 13 1.087415 5 As py + 10 -0.292992 5 As py + + Vector 22 Occ=0.000000D+00 E= 1.863136D-01 Symmetry=ag + MO Center= -6.5D-25, 1.5D-25, 5.8D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.969912 5 As s 4 -1.765761 5 As s + 24 -0.507835 5 As dxx 27 -0.507916 5 As dyy + 29 -0.507753 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.221999D-01 Symmetry=ag + MO Center= 1.3D-25, 3.6D-26, 1.4D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986462 5 As dzz 24 -0.722106 5 As dxx + 27 -0.264237 5 As dyy 23 -0.237929 5 As dzz + 18 0.174189 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.222014D-01 Symmetry=b2g + MO Center= -1.9D-34, 1.9D-37, 1.6D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768822 5 As dxz 20 -0.426652 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.222092D-01 Symmetry=b3g + MO Center= -1.9D-37, 5.5D-34, -7.3D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768822 5 As dyz 22 -0.426651 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.222170D-01 Symmetry=b1g + MO Center= 7.1D-36, -9.3D-34, -1.6D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768822 5 As dxy 19 -0.426651 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.222184D-01 Symmetry=ag + MO Center= -4.5D-27, -4.6D-26, -1.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986402 5 As dyy 24 -0.722132 5 As dxx + 29 -0.264391 5 As dzz 21 -0.237938 5 As dyy + 18 0.174171 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.119739D+00 Symmetry=ag + MO Center= -2.6D-25, -5.5D-26, 5.3D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.559292 5 As s 24 -1.840702 5 As dxx + 27 -1.840706 5 As dyy 29 -1.840697 5 As dzz + 4 0.697769 5 As s 3 -0.638956 5 As s + 2 0.173383 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.791532D+01 Symmetry=b2u + MO Center= -1.2D-28, 1.8D-15, -1.3D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993334 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.867296D+00 Symmetry=ag + MO Center= 4.8D-11, 4.8D-11, 7.2D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134009 5 As s 2 -0.488773 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.974666D+00 Symmetry=b1u + MO Center= -1.2D-21, -1.2D-21, -5.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085807 5 As pz 8 0.433070 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.974665D+00 Symmetry=b3u + MO Center= -5.5D-11, -5.4D-21, -1.3D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085807 5 As px 6 0.433070 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.974664D+00 Symmetry=b2u + MO Center= -5.4D-21, -5.5D-11, -1.3D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085807 5 As py 7 0.433070 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.619960D+00 Symmetry=ag + MO Center= 9.7D-28, -3.1D-28, -5.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960064 5 As dzz 18 -0.702814 5 As dxx + 21 -0.257250 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.619960D+00 Symmetry=b2g + MO Center= -4.2D-21, -1.8D-32, 2.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721539 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.619959D+00 Symmetry=b3g + MO Center= -1.8D-32, -4.1D-21, 2.3D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721539 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.619958D+00 Symmetry=b1g + MO Center= 4.8D-21, 4.9D-21, 2.1D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721539 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.619958D+00 Symmetry=ag + MO Center= 5.4D-27, -6.5D-28, -2.4D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960063 5 As dyy 18 -0.702817 5 As dxx + 23 -0.257246 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.434275D-01 Symmetry=ag + MO Center= -3.0D-10, -3.0D-10, 3.2D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.708638 5 As s 4 0.532545 5 As s + 3 -0.459533 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.446075D-01 Symmetry=b1u + MO Center= 6.4D-19, 6.4D-19, -3.5D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.647746 5 As pz 17 -0.491487 5 As pz + 11 -0.272616 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.445914D-01 Symmetry=b3u + MO Center= 3.3D-10, 4.9D-19, -5.0D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.647795 5 As px 15 -0.491439 5 As px + 9 -0.272630 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.445753D-01 Symmetry=b2u + MO Center= 4.9D-19, 3.2D-10, -5.0D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.647843 5 As py 16 -0.491391 5 As py + 10 -0.272644 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.300311D-01 Symmetry=ag + MO Center= -2.8D-09, -2.8D-09, 3.0D-09, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.097407 5 As s 4 -1.776290 5 As s + 24 -0.597888 5 As dxx 27 -0.597912 5 As dyy + 29 -0.597863 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.061703D-01 Symmetry=b1u + MO Center= -5.9D-20, -5.9D-20, -3.0D-09, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.238209 5 As pz 17 1.223429 5 As pz + 11 -0.352158 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.062017D-01 Symmetry=b3u + MO Center= 2.8D-09, -5.4D-20, 6.0D-20, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238183 5 As px 15 1.223448 5 As px + 9 -0.352148 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.062331D-01 Symmetry=b2u + MO Center= -5.4D-20, 2.8D-09, 5.9D-20, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238158 5 As py 16 1.223468 5 As py + 10 -0.352137 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.228776D-01 Symmetry=ag + MO Center= 1.4D-26, -7.4D-27, -1.2D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986730 5 As dzz 24 -0.722304 5 As dxx + 27 -0.264372 5 As dyy 23 -0.229333 5 As dzz + 18 0.167884 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.228789D-01 Symmetry=b2g + MO Center= -1.5D-35, -9.6D-36, 1.6D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769324 5 As dxz 20 -0.411229 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.228859D-01 Symmetry=b3g + MO Center= 9.5D-36, -1.4D-35, 2.0D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769324 5 As dyz 22 -0.411229 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.228930D-01 Symmetry=b1g + MO Center= 6.6D-36, -3.5D-34, -3.6D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769324 5 As dxy 19 -0.411228 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.228943D-01 Symmetry=ag + MO Center= -4.8D-26, 4.7D-26, -2.4D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986694 5 As dyy 24 -0.722342 5 As dxx + 29 -0.264406 5 As dzz 21 -0.229333 5 As dyy + 18 0.167883 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.169323D+00 Symmetry=ag + MO Center= 2.4D-24, -2.7D-25, 7.0D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.400345 5 As s 24 -1.815469 5 As dxx + 27 -1.815473 5 As dyy 29 -1.815465 5 As dzz + 4 0.775755 5 As s 3 -0.609572 5 As s + 2 0.178652 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 0.996 0.981 0.981 0.981 0.981 0.981 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.981 0.995 1.000 1.000 1.000 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7580 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.137174 -9.872016 -3.265158 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.136977 -9.871856 -3.265122 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.137370 -9.872175 -3.265195 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.443 -0.145 8.131 + 2 2 15 17 b3g -0.443 -0.145 8.132 + 3 2 15 18 b2g -0.443 -0.145 8.132 + 4 1 18 19 b3u -0.219 0.185 10.997 + 5 1 17 19 b2u -0.219 0.185 10.997 + 6 1 16 19 au -0.219 0.185 10.997 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 2.6 + 2 12 0 0.22E-01 0.31E-01 2.9 + 3 18 0 0.40E-02 0.13E-02 2.9 + 4 24 5 0.32E-03 0.12E-04 2.9 + 5 25 6 0.33E-04 0.92E-07 1.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.931195810766 a.u. + = 3.7580 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.337458907 a.u. 9.1827 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.00002 Z 0.71419 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.11475 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.05258 + Occ. 16 alpha b1u --- Virt. 22 alpha ag 0.07996 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18391 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16490 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16490 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94683 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.05979 + ---------------------------------------------------------------------------- + Root 2 b3g 0.337475277 a.u. 9.1832 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X -0.71421 Y -0.00004 Z -0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.11476 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.05258 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16490 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.08007 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13465 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13463 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16490 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.94682 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.05980 + ---------------------------------------------------------------------------- + Root 3 b2g 0.337491642 a.u. 9.1836 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y -0.71423 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.11477 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.05257 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16490 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16490 + Occ. 18 alpha b2u --- Virt. 22 alpha ag -0.08017 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18394 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.94681 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.05981 + ---------------------------------------------------------------------------- + Root 4 b2u 0.393785657 a.u. 10.7155 eV + = 3.7582 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00369 XY 0.00000 XZ -1.67268 + Transition Moments YY -0.00367 YZ -0.00005 ZZ 0.00737 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 20 alpha b3u -0.70541 + Occ. 17 alpha b3u --- Virt. 19 alpha b1u -0.70860 + ---------------------------------------------------------------------------- + Root 5 au 0.393785688 a.u. 10.7155 eV + = 3.7582 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.96692 XY 0.00000 XZ -0.00638 + Transition Moments YY 0.96244 YZ 0.00002 ZZ -1.93248 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 19 alpha b1u -0.81655 + Occ. 17 alpha b3u --- Virt. 20 alpha b3u 0.40896 + Occ. 18 alpha b2u --- Virt. 21 alpha b2u 0.40708 + ---------------------------------------------------------------------------- + Root 6 b3u 0.393797802 a.u. 10.7158 eV + = 3.7582 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00004 + Transition Moments YY 0.00001 YZ -1.67263 ZZ -0.00002 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 21 alpha b2u -0.70381 + Occ. 18 alpha b2u --- Virt. 19 alpha b1u -0.71020 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.931195810766 + Excitation energy = 0.337458906805 + Excited state energy = -2236.593736903961 + + + Task times cpu: 22.2s wall: 22.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 944.9 + Time prior to 1st pass: 944.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3481601701 -2.24D+03 1.96D-02 8.28D-02 946.1 + 5.22D-03 6.06D-02 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2235.3687695079 -2.06D-02 3.53D-03 2.11D-03 947.3 + 3.74D-03 2.05D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.3705675339 -1.80D-03 5.97D-04 3.04D-04 948.6 + 7.91D-04 4.49D-04 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.3706645265 -9.70D-05 2.28D-04 2.96D-06 949.8 + 2.53D-04 5.56D-06 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.3706690528 -4.53D-06 3.30D-05 2.87D-07 951.0 + 2.61D-05 3.10D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.3706691295 -7.67D-08 8.75D-06 5.17D-09 952.2 + 7.17D-06 2.10D-09 + + + Total DFT energy = -2235.370669129506 + One electron energy = -3111.642919275442 + Coulomb energy = 959.162461336995 + Exchange-Corr. energy = -82.890211191059 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021860 + + Total iterative time = 7.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.830113D+01 Symmetry=b2u + MO Center= -5.0D-28, 1.3D-14, -3.1D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992948 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.093465D+00 Symmetry=ag + MO Center= 2.4D-13, 2.3D-13, 3.2D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133795 5 As s 2 -0.488178 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.146343D+00 Symmetry=b1u + MO Center= -2.9D-25, -3.0D-25, -3.9D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083895 5 As pz 8 0.433321 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.146342D+00 Symmetry=b3u + MO Center= -1.3D-13, 1.1D-26, -9.6D-26, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083895 5 As px 6 0.433322 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.146341D+00 Symmetry=b2u + MO Center= 9.9D-27, -1.1D-13, -8.8D-26, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083895 5 As py 7 0.433322 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.708003D+00 Symmetry=ag + MO Center= -4.8D-29, -1.5D-29, -4.1D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957167 5 As dzz 18 -0.700690 5 As dxx + 21 -0.256477 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.708003D+00 Symmetry=b2g + MO Center= 4.3D-25, 6.3D-38, -4.9D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716343 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.708003D+00 Symmetry=b3g + MO Center= 6.6D-38, 4.4D-25, -5.0D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716343 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.708002D+00 Symmetry=b1g + MO Center= -3.3D-26, -3.3D-26, -1.8D-40, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716343 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.708002D+00 Symmetry=ag + MO Center= -1.3D-29, 2.2D-29, 1.7D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957165 5 As dyy 18 -0.700698 5 As dxx + 23 -0.256467 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.091325D-01 Symmetry=ag + MO Center= 4.4D-28, 4.4D-28, -4.3D-28, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647943 5 As s 3 -0.409688 5 As s + 5 0.408939 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.528481D-01 Symmetry=b1u + MO Center= 4.7D-23, 4.7D-23, 3.0D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.844463 5 As pz 11 -0.331112 5 As pz + 17 -0.281397 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.528365D-01 Symmetry=b3u + MO Center= -3.1D-13, 3.9D-23, -4.7D-23, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.844497 5 As px 9 -0.331121 5 As px + 15 -0.281358 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.528248D-01 Symmetry=b2u + MO Center= 3.9D-23, -3.0D-13, -4.7D-23, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.844530 5 As py 10 -0.331130 5 As py + 16 -0.281319 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.923940D-01 Symmetry=ag + MO Center= -8.7D-28, -2.5D-27, -1.6D-27, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.088346 5 As s 4 -1.746645 5 As s + 24 -0.573384 5 As dxx 27 -0.573443 5 As dyy + 29 -0.573326 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.934941D-01 Symmetry=b1u + MO Center= 4.7D-24, 4.7D-24, -2.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288087 5 As pz 14 1.113403 5 As pz + 11 -0.304655 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.935289D-01 Symmetry=b3u + MO Center= 1.9D-13, 3.1D-24, -3.8D-24, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288096 5 As px 12 1.113378 5 As px + 9 -0.304645 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.935637D-01 Symmetry=b2u + MO Center= 3.1D-24, 1.9D-13, -3.8D-24, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288104 5 As py 13 1.113353 5 As py + 10 -0.304635 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.706354D-01 Symmetry=ag + MO Center= -4.7D-28, -1.6D-28, -2.6D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986336 5 As dzz 24 -0.722011 5 As dxx + 27 -0.264220 5 As dyy 23 -0.241139 5 As dzz + 18 0.176536 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.706368D-01 Symmetry=b2g + MO Center= -2.8D-38, 2.1D-40, 3.4D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768598 5 As dxz 20 -0.432405 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.706446D-01 Symmetry=b3g + MO Center= 2.3D-40, -3.9D-38, 2.8D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768598 5 As dyz 22 -0.432405 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.706523D-01 Symmetry=b1g + MO Center= -1.1D-38, 4.4D-42, -2.0D-42, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768598 5 As dxy 19 -0.432404 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.706537D-01 Symmetry=ag + MO Center= 1.0D-28, 9.8D-29, -9.6D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986280 5 As dyy 24 -0.722044 5 As dxx + 29 -0.264340 5 As dzz 21 -0.241146 5 As dyy + 18 0.176521 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.180741D+00 Symmetry=ag + MO Center= -4.6D-27, -2.7D-27, 6.3D-27, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.458237 5 As s 24 -1.824487 5 As dxx + 27 -1.824493 5 As dyy 29 -1.824482 5 As dzz + 4 0.767218 5 As s 3 -0.621458 5 As s + 2 0.180875 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.829513D+01 Symmetry=b2u + MO Center= -7.2D-24, 1.5D-12, -6.6D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992942 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.086695D+00 Symmetry=ag + MO Center= -2.9D-28, -2.7D-28, -2.7D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132721 5 As s 2 -0.488393 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.137620D+00 Symmetry=b1u + MO Center= -2.5D-23, -2.5D-23, 3.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084303 5 As pz 8 0.433464 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.137619D+00 Symmetry=b3u + MO Center= 3.7D-13, -2.9D-23, -2.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084303 5 As px 6 0.433464 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.137617D+00 Symmetry=b2u + MO Center= -2.9D-23, 3.7D-13, -2.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084303 5 As py 7 0.433464 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.698186D+00 Symmetry=ag + MO Center= 3.2D-28, 3.9D-29, -2.5D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958947 5 As dzz 18 -0.701990 5 As dxx + 21 -0.256956 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.698186D+00 Symmetry=b2g + MO Center= -3.1D-23, 2.7D-35, -3.1D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719532 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.698185D+00 Symmetry=b3g + MO Center= 2.6D-35, -3.1D-23, -3.1D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719532 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.698184D+00 Symmetry=b1g + MO Center= -3.3D-23, -3.3D-23, 2.9D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719532 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.698184D+00 Symmetry=ag + MO Center= -1.7D-30, 7.6D-29, 3.2D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958943 5 As dyy 18 -0.702002 5 As dxx + 23 -0.256941 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.928410D-01 Symmetry=ag + MO Center= -4.7D-29, 7.2D-30, -7.0D-29, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.584747 5 As s 5 0.572831 5 As s + 3 -0.440671 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.153892D-01 Symmetry=b1u + MO Center= -8.3D-23, -8.4D-23, -9.0D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.683369 5 As pz 17 -0.455817 5 As pz + 11 -0.285233 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.153736D-01 Symmetry=b3u + MO Center= -9.3D-14, -7.9D-23, -8.6D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.683414 5 As px 15 -0.455771 5 As px + 9 -0.285246 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.153579D-01 Symmetry=b2u + MO Center= -7.9D-23, -9.3D-14, -8.6D-23, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.683459 5 As py 16 -0.455726 5 As py + 10 -0.285259 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.909350D-01 Symmetry=ag + MO Center= 4.0D-10, 4.0D-10, -5.1D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.108949 5 As s 4 -1.761920 5 As s + 24 -0.594140 5 As dxx 27 -0.594171 5 As dyy + 29 -0.594109 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.419612D-01 Symmetry=b1u + MO Center= 1.0D-21, 1.0D-21, 5.1D-10, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.237167 5 As pz 14 1.218929 5 As pz + 11 -0.346707 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.419928D-01 Symmetry=b3u + MO Center= -4.0D-10, 7.1D-22, -7.9D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.237184 5 As px 12 1.218904 5 As px + 9 -0.346697 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.420245D-01 Symmetry=b2u + MO Center= 7.0D-22, -4.0D-10, -7.8D-22, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.237201 5 As py 13 1.218878 5 As py + 10 -0.346686 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.534350D-01 Symmetry=ag + MO Center= -7.7D-28, -1.4D-28, -5.6D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986591 5 As dzz 24 -0.722204 5 As dxx + 27 -0.264322 5 As dyy 23 -0.233968 5 As dzz + 18 0.171280 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.534363D-01 Symmetry=b2g + MO Center= -5.7D-36, 6.1D-38, -9.7D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769071 5 As dxz 20 -0.419542 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.534437D-01 Symmetry=b3g + MO Center= 5.7D-37, -6.4D-36, 7.6D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769071 5 As dyz 22 -0.419542 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.534511D-01 Symmetry=b1g + MO Center= -1.5D-36, 1.5D-35, 5.1D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769071 5 As dxy 19 -0.419541 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.534525D-01 Symmetry=ag + MO Center= 4.5D-28, -3.1D-28, 2.5D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986551 5 As dyy 24 -0.722237 5 As dxx + 29 -0.264380 5 As dzz 21 -0.233970 5 As dyy + 18 0.171274 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.226956D+00 Symmetry=ag + MO Center= -7.3D-26, -6.5D-26, -7.1D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.416488 5 As s 24 -1.818620 5 As dxx + 27 -1.818625 5 As dyy 29 -1.818616 5 As dzz + 4 0.780672 5 As s 3 -0.608978 5 As s + 2 0.181109 5 As s 18 -0.150401 5 As dxx + 21 -0.150399 5 As dyy 23 -0.150402 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.999 0.991 0.991 0.991 0.999 0.991 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.991 0.991 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.465631 -10.274628 -3.191003 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.465415 -10.274447 -3.190968 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.465847 -10.274809 -3.191039 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.493 -0.115 10.271 + 2 2 15 17 b3g -0.493 -0.115 10.271 + 3 2 15 18 b2g -0.493 -0.115 10.272 + 4 1 18 19 b2g -0.253 0.192 12.115 + 5 1 17 19 b3g -0.253 0.192 12.115 + 6 1 16 19 b1g -0.253 0.192 12.116 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 4.0 + 2 12 0 0.16E-01 0.32E-01 4.6 + 3 18 0 0.13E-02 0.52E-03 4.5 + 4 24 6 0.92E-04 0.76E-06 4.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.370669129506 a.u. + = 3.7519 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.330153469 a.u. 8.9839 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X -0.00016 Y -0.00008 Z 0.65704 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09502 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05317 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.17884 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16036 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16036 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95407 + ---------------------------------------------------------------------------- + Root 2 b3g 0.330168810 a.u. 8.9844 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X -0.65705 Y -0.00014 Z -0.00016 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09503 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05316 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16036 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13094 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13092 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16037 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95407 + ---------------------------------------------------------------------------- + Root 3 b2g 0.330184148 a.u. 8.9848 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.00014 Y -0.65707 Z -0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09504 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05316 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16036 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16036 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.17888 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95406 + ---------------------------------------------------------------------------- + Root 4 b2g 0.381423244 a.u. 10.3791 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.87304 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19381 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99874 + ---------------------------------------------------------------------------- + Root 5 b3g 0.381435149 a.u. 10.3794 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X -0.87317 Y 0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19388 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99874 + ---------------------------------------------------------------------------- + Root 6 b1g 0.381447055 a.u. 10.3797 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z 0.87330 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19394 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99874 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.370669129506 + Excitation energy = 0.330153469113 + Excited state energy = -2235.040515660394 + + + Task times cpu: 25.9s wall: 25.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 970.7 + Time prior to 1st pass: 970.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2232.8597240764 -2.23D+03 1.40D-02 8.74D-02 971.5 + 3.95D-03 7.21D-02 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2232.8763083160 -1.66D-02 1.66D-03 1.12D-03 972.2 + 2.37D-03 7.55D-04 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2232.8768173447 -5.09D-04 5.77D-04 9.39D-05 972.9 + 2.92D-04 9.17D-05 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2232.8768619625 -4.46D-05 1.03D-04 1.16D-06 973.6 + 1.88D-04 2.09D-06 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2232.8768641353 -2.17D-06 1.24D-05 1.04D-08 974.4 + 2.90D-05 5.36D-08 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2232.8768641760 -4.06D-08 1.02D-06 2.17D-10 975.1 + 4.38D-07 1.93D-11 + + + Total DFT energy = -2232.876864175954 + One electron energy = -3111.453851573775 + Coulomb energy = 958.968039283339 + Exchange-Corr. energy = -80.391051885518 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000023054 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.896326D+01 Symmetry=b2u + MO Center= -8.2D-25, 5.5D-13, -7.7D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992750 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.434387D+00 Symmetry=ag + MO Center= 2.8D-12, 6.2D-12, 1.7D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.147172 5 As s 2 -0.486955 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.423054D+00 Symmetry=b1u + MO Center= -3.9D-22, -3.9D-22, -1.8D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083915 5 As pz 8 0.433799 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.423053D+00 Symmetry=b3u + MO Center= 2.0D-13, -2.5D-24, -1.1D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083915 5 As px 6 0.433799 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.423053D+00 Symmetry=b2u + MO Center= -1.8D-23, -3.2D-12, -7.7D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083915 5 As py 7 0.433799 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.860910D+00 Symmetry=ag + MO Center= 1.5D-27, 5.9D-28, 1.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957548 5 As dzz 18 -0.700967 5 As dxx + 21 -0.256581 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.860910D+00 Symmetry=b2g + MO Center= 2.6D-22, 1.6D-33, -3.8D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717025 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.860909D+00 Symmetry=b3g + MO Center= 1.6D-33, 2.6D-22, -3.8D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717025 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.860908D+00 Symmetry=b1g + MO Center= -1.6D-22, -1.6D-22, -6.5D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717025 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.860908D+00 Symmetry=ag + MO Center= 1.2D-27, -1.7D-27, -7.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957545 5 As dyy 18 -0.700978 5 As dxx + 23 -0.256567 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.845842D-01 Symmetry=ag + MO Center= -1.7D-09, -1.7D-09, 1.6D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.623401 5 As s 5 0.439833 5 As s + 3 -0.412515 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.950469D-01 Symmetry=b1u + MO Center= 7.1D-19, 7.2D-19, -1.6D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.826245 5 As pz 11 -0.326107 5 As pz + 17 -0.302307 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.950360D-01 Symmetry=b3u + MO Center= 1.7D-09, 6.2D-19, -7.6D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.826280 5 As px 9 -0.326117 5 As px + 15 -0.302267 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.950251D-01 Symmetry=b2u + MO Center= 5.9D-19, 1.6D-09, -7.5D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.826315 5 As py 10 -0.326127 5 As py + 16 -0.302227 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.181189D-01 Symmetry=ag + MO Center= -1.1D-09, -1.0D-09, 9.4D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.149459 5 As s 4 -1.737325 5 As s + 24 -0.609187 5 As dxx 27 -0.609234 5 As dyy + 29 -0.609139 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.227617D-01 Symmetry=b1u + MO Center= 3.6D-20, 3.6D-20, -9.5D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283341 5 As pz 14 1.126989 5 As pz + 11 -0.309908 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.227957D-01 Symmetry=b3u + MO Center= 1.1D-09, 2.3D-20, -2.8D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283350 5 As px 12 1.126963 5 As px + 9 -0.309897 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.228298D-01 Symmetry=b2u + MO Center= 2.3D-20, 1.1D-09, -2.9D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.283360 5 As py 13 1.126938 5 As py + 10 -0.309887 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.299181D-01 Symmetry=ag + MO Center= 6.5D-26, -8.1D-26, 2.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986393 5 As dzz 24 -0.722056 5 As dxx + 27 -0.264245 5 As dyy 23 -0.239623 5 As dzz + 18 0.175425 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.299195D-01 Symmetry=b2g + MO Center= -9.6D-35, 1.8D-38, 2.3D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768707 5 As dxz 20 -0.429687 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.299270D-01 Symmetry=b3g + MO Center= 2.1D-38, -1.8D-34, 1.4D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768707 5 As dyz 22 -0.429687 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.299344D-01 Symmetry=b1g + MO Center= 1.9D-34, -5.1D-34, -1.7D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768707 5 As dxy 19 -0.429686 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.299358D-01 Symmetry=ag + MO Center= 1.4D-25, -1.9D-25, -4.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986343 5 As dyy 24 -0.722087 5 As dxx + 29 -0.264348 5 As dzz 21 -0.239630 5 As dyy + 18 0.175413 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.262143D+00 Symmetry=ag + MO Center= -4.4D-25, 1.4D-24, 1.2D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.402249 5 As s 24 -1.815061 5 As dxx + 27 -1.815066 5 As dyy 29 -1.815056 5 As dzz + 4 0.805890 5 As s 3 -0.608819 5 As s + 2 0.184615 5 As s 18 -0.153153 5 As dxx + 21 -0.153151 5 As dyy 23 -0.153154 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.895615D+01 Symmetry=b2u + MO Center= -9.2D-25, 6.7D-13, -8.6D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992733 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.423100D+00 Symmetry=ag + MO Center= -1.6D-28, -1.3D-28, -1.0D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.146559 5 As s 2 -0.487185 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.407997D+00 Symmetry=b1u + MO Center= -1.9D-24, -1.9D-24, 9.1D-14, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084239 5 As pz 8 0.433938 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.407996D+00 Symmetry=b3u + MO Center= 1.1D-13, -2.4D-24, -2.3D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084239 5 As px 6 0.433938 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.407995D+00 Symmetry=b2u + MO Center= -2.4D-24, 1.1D-13, -2.2D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084239 5 As py 7 0.433938 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.848085D+00 Symmetry=ag + MO Center= -9.0D-30, 1.1D-29, 5.7D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959618 5 As dzz 18 -0.702479 5 As dxx + 21 -0.257139 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.848084D+00 Symmetry=b2g + MO Center= -2.7D-24, 6.5D-37, -2.6D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720734 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.848083D+00 Symmetry=b3g + MO Center= 6.2D-37, -2.6D-24, -2.6D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720734 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.848082D+00 Symmetry=b1g + MO Center= -2.7D-24, -2.7D-24, 7.1D-37, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720734 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.848082D+00 Symmetry=ag + MO Center= 4.0D-29, -8.0D-29, 1.6D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959612 5 As dyy 18 -0.702495 5 As dxx + 23 -0.257117 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.180277D-01 Symmetry=ag + MO Center= 3.3D-28, 3.6D-28, 3.6D-28, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.624157 5 As s 5 0.498933 5 As s + 3 -0.430344 5 As s + + Vector 16 Occ=0.000000D+00 E=-4.940827D-02 Symmetry=b1u + MO Center= -7.3D-24, -7.4D-24, -2.5D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.629068 5 As pz 17 -0.509817 5 As pz + 11 -0.269791 5 As pz + + Vector 17 Occ=0.000000D+00 E=-4.939038D-02 Symmetry=b3u + MO Center= -2.4D-14, -7.1D-24, -7.2D-24, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.629120 5 As px 15 -0.509766 5 As px + 9 -0.269806 5 As px + + Vector 18 Occ=0.000000D+00 E=-4.937250D-02 Symmetry=b2u + MO Center= -7.1D-24, -2.4D-14, -7.2D-24, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.629173 5 As py 16 -0.509714 5 As py + 10 -0.269821 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.638673D-01 Symmetry=ag + MO Center= 8.7D-28, 6.7D-28, 8.6D-28, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.202116 5 As s 4 -1.724563 5 As s + 24 -0.638817 5 As dxx 27 -0.638848 5 As dyy + 29 -0.638785 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.769938D-01 Symmetry=b1u + MO Center= -6.0D-25, -6.1D-25, -3.8D-14, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.247820 5 As pz 17 1.215911 5 As pz + 11 -0.359023 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.770248D-01 Symmetry=b3u + MO Center= -3.8D-14, -5.9D-25, -5.9D-25, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247794 5 As px 15 1.215932 5 As px + 9 -0.359012 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.770558D-01 Symmetry=b2u + MO Center= -5.9D-25, -3.8D-14, -6.0D-25, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247767 5 As py 16 1.215954 5 As py + 10 -0.359001 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.368474D-01 Symmetry=ag + MO Center= -2.5D-29, -2.3D-29, 2.7D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986680 5 As dzz 24 -0.722266 5 As dxx + 27 -0.264338 5 As dyy 23 -0.231202 5 As dzz + 18 0.169258 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.368489D-01 Symmetry=b2g + MO Center= 1.7D-39, 1.5D-40, -4.4D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769227 5 As dxz 20 -0.414585 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.368572D-01 Symmetry=b3g + MO Center= 1.0D-42, 3.1D-39, -1.3D-42, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769227 5 As dyz 22 -0.414585 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.368654D-01 Symmetry=b1g + MO Center= -1.5D-40, -2.9D-39, -2.7D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769227 5 As dxy 19 -0.414584 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.368669D-01 Symmetry=ag + MO Center= 1.6D-29, -4.8D-29, 4.1D-30, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986636 5 As dyy 24 -0.722301 5 As dxx + 29 -0.264410 5 As dzz 21 -0.231207 5 As dyy + 18 0.169249 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.309459D+00 Symmetry=ag + MO Center= 4.1D-26, -4.1D-26, 7.0D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.346297 5 As s 24 -1.805999 5 As dxx + 27 -1.806006 5 As dyy 29 -1.805993 5 As dzz + 4 0.825850 5 As s 3 -0.596852 5 As s + 2 0.185194 5 As s 18 -0.154892 5 As dxx + 21 -0.154891 5 As dyy 23 -0.154894 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.986 0.986 0.986 1.000 0.986 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.986 0.986 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.639000 -10.507054 -3.131946 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.638774 -10.506865 -3.131909 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.639226 -10.507243 -3.131983 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.518 -0.049 12.752 + 2 2 15 17 b3g -0.518 -0.049 12.752 + 3 2 15 18 b2g -0.518 -0.049 12.753 + 4 1 18 19 b2g -0.295 0.218 13.963 + 5 1 17 19 b3g -0.295 0.218 13.964 + 6 1 16 19 b1g -0.295 0.218 13.964 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.2 + 2 12 0 0.25E-01 0.33E-01 2.5 + 3 18 0 0.24E-02 0.12E-02 2.5 + 4 24 3 0.22E-03 0.17E-05 2.5 + 5 27 6 0.15E-04 0.52E-08 2.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2232.876864175954 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.305791837 a.u. 8.3210 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.64877 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08581 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.05740 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17535 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15722 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15723 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95026 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.10182 + ---------------------------------------------------------------------------- + Root 2 b3g 0.305805709 a.u. 8.3214 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.64878 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08581 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05739 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15722 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.12838 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.12836 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15723 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95025 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.10181 + ---------------------------------------------------------------------------- + Root 3 b2g 0.305819579 a.u. 8.3218 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.64878 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08582 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05739 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15722 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15723 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.17537 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95025 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.10181 + ---------------------------------------------------------------------------- + Root 4 b2g 0.380533167 a.u. 10.3548 eV + = 3.7575 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.87360 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19361 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99743 + ---------------------------------------------------------------------------- + Root 5 b3g 0.380545290 a.u. 10.3552 eV + = 3.7575 + ---------------------------------------------------------------------------- + Transition Moments X -0.87372 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19367 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99743 + ---------------------------------------------------------------------------- + Root 6 b1g 0.380557415 a.u. 10.3555 eV + = 3.7576 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.87384 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19373 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99743 + + Target root = 1 + Target symmetry = none + Ground state energy = -2232.876864175954 + Excitation energy = 0.305791836859 + Excited state energy = -2232.571072339096 + + + Task times cpu: 16.9s wall: 16.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 987.6 + Time prior to 1st pass: 987.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3101308430 -2.24D+03 1.51D-02 3.77D-02 988.6 + 3.89D-03 2.02D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.3280733757 -1.79D-02 1.76D-03 1.34D-03 989.5 + 2.49D-03 1.06D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.3287100647 -6.37D-04 5.77D-04 8.84D-05 990.5 + 3.13D-04 8.76D-05 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.3287532795 -4.32D-05 9.78D-05 1.07D-06 991.4 + 1.77D-04 1.96D-06 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -2235.3287551953 -1.92D-06 8.69D-06 5.14D-09 992.3 + 1.83D-05 2.48D-08 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.3287552134 -1.80D-08 6.42D-07 7.71D-11 993.3 + 2.52D-07 7.38D-12 + + + Total DFT energy = -2235.328755213362 + One electron energy = -3111.737061941150 + Coulomb energy = 959.266920260236 + Exchange-Corr. energy = -82.858613532448 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022385 + + Total iterative time = 5.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.901076D+01 Symmetry=b2u + MO Center= -7.1D-25, 2.6D-13, -7.1D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992907 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.461189D+00 Symmetry=ag + MO Center= 2.7D-11, 2.7D-11, 1.5D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145711 5 As s 2 -0.486989 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.442208D+00 Symmetry=b1u + MO Center= -7.6D-22, -7.4D-22, -1.8D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084298 5 As pz 8 0.433591 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.442208D+00 Symmetry=b3u + MO Center= -2.0D-11, -1.4D-22, -8.7D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084298 5 As px 6 0.433591 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.442207D+00 Symmetry=b2u + MO Center= -1.4D-22, -2.1D-11, -8.5D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084298 5 As py 7 0.433591 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.871859D+00 Symmetry=ag + MO Center= -1.4D-27, -7.7D-28, 3.9D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957805 5 As dzz 18 -0.701155 5 As dxx + 21 -0.256650 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.871859D+00 Symmetry=b2g + MO Center= 1.1D-21, 1.2D-32, -1.5D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717486 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.871858D+00 Symmetry=b3g + MO Center= 1.1D-32, 1.1D-21, -1.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717486 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.871857D+00 Symmetry=b1g + MO Center= -6.0D-22, -6.1D-22, -7.5D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717486 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.871857D+00 Symmetry=ag + MO Center= 7.8D-27, -8.4D-27, -2.4D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957801 5 As dyy 18 -0.701166 5 As dxx + 23 -0.256635 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.857527D-01 Symmetry=ag + MO Center= -4.1D-28, 1.1D-28, 1.2D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.632408 5 As s 5 0.434307 5 As s + 3 -0.410546 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.937811D-01 Symmetry=b1u + MO Center= 1.3D-19, 1.3D-19, 1.5D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.833040 5 As pz 11 -0.327262 5 As pz + 17 -0.294546 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.937702D-01 Symmetry=b3u + MO Center= -1.6D-11, 1.1D-19, -1.3D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.833075 5 As px 9 -0.327272 5 As px + 15 -0.294507 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.937594D-01 Symmetry=b2u + MO Center= 1.1D-19, -1.6D-11, -1.3D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.833110 5 As py 10 -0.327281 5 As py + 16 -0.294467 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.218116D-01 Symmetry=ag + MO Center= -8.2D-09, -8.0D-09, 8.2D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.147602 5 As s 4 -1.735650 5 As s + 24 -0.607215 5 As dxx 27 -0.607263 5 As dyy + 29 -0.607166 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.241320D-01 Symmetry=b1u + MO Center= 2.2D-20, 2.1D-20, -8.2D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.285143 5 As pz 14 1.121974 5 As pz + 11 -0.307364 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.241661D-01 Symmetry=b3u + MO Center= 8.2D-09, 1.7D-20, -1.9D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.285152 5 As px 12 1.121948 5 As px + 9 -0.307354 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.242003D-01 Symmetry=b2u + MO Center= 1.7D-20, 8.0D-09, -1.8D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.285161 5 As py 13 1.121922 5 As py + 10 -0.307344 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.321687D-01 Symmetry=ag + MO Center= -4.1D-26, 2.0D-28, -6.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986433 5 As dzz 24 -0.722085 5 As dxx + 27 -0.264254 5 As dyy 23 -0.238594 5 As dzz + 18 0.174672 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.321701D-01 Symmetry=b2g + MO Center= -3.9D-35, 1.3D-38, 1.6D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768778 5 As dxz 20 -0.427842 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.321776D-01 Symmetry=b3g + MO Center= -1.3D-38, -6.3D-35, 9.1D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768778 5 As dyz 22 -0.427842 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.321852D-01 Symmetry=b1g + MO Center= -4.2D-35, -4.7D-35, -2.5D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768778 5 As dxy 19 -0.427842 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.321866D-01 Symmetry=ag + MO Center= -1.4D-26, 8.3D-26, 8.5D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986382 5 As dyy 24 -0.722116 5 As dxx + 29 -0.264360 5 As dzz 21 -0.238601 5 As dyy + 18 0.174659 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.261445D+00 Symmetry=ag + MO Center= -4.2D-24, -2.2D-26, 2.1D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.405001 5 As s 24 -1.815939 5 As dxx + 27 -1.815945 5 As dyy 29 -1.815934 5 As dzz + 4 0.803315 5 As s 3 -0.605940 5 As s + 2 0.183654 5 As s 18 -0.153859 5 As dxx + 21 -0.153857 5 As dyy 23 -0.153860 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.900360D+01 Symmetry=b2u + MO Center= -9.8D-25, 3.9D-13, -9.4D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992891 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.449956D+00 Symmetry=ag + MO Center= 1.6D-11, 1.6D-11, 2.3D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144555 5 As s 2 -0.487167 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.427553D+00 Symmetry=b1u + MO Center= -4.3D-22, -4.5D-22, -2.0D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084430 5 As pz 8 0.433667 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.427552D+00 Symmetry=b3u + MO Center= -1.5D-11, -3.4D-22, -3.3D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084430 5 As px 6 0.433667 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.427551D+00 Symmetry=b2u + MO Center= -3.2D-22, -1.5D-11, -3.3D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084430 5 As py 7 0.433667 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.860690D+00 Symmetry=ag + MO Center= -1.3D-27, -5.8D-28, 6.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959522 5 As dzz 18 -0.702409 5 As dxx + 21 -0.257113 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.860690D+00 Symmetry=b2g + MO Center= -2.6D-22, 6.1D-34, -4.6D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720563 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.860689D+00 Symmetry=b3g + MO Center= 6.4D-34, -2.7D-22, -4.9D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720563 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.860688D+00 Symmetry=b1g + MO Center= -4.5D-23, -4.4D-23, 2.2D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720563 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.860688D+00 Symmetry=ag + MO Center= -6.1D-29, -1.3D-27, 2.1D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959516 5 As dyy 18 -0.702425 5 As dxx + 23 -0.257091 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.394575D-01 Symmetry=ag + MO Center= -1.1D-09, -1.1D-09, 9.6D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.620271 5 As s 5 0.499428 5 As s + 3 -0.425842 5 As s + + Vector 16 Occ=0.000000D+00 E=-7.161996D-02 Symmetry=b1u + MO Center= 9.3D-20, 8.9D-20, -1.1D-09, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.632698 5 As pz 17 -0.506275 5 As pz + 11 -0.270560 5 As pz + + Vector 17 Occ=0.000000D+00 E=-7.160233D-02 Symmetry=b3u + MO Center= 1.2D-09, 4.1D-20, -1.0D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.632750 5 As px 15 -0.506224 5 As px + 9 -0.270574 5 As px + + Vector 18 Occ=0.000000D+00 E=-7.158469D-02 Symmetry=b2u + MO Center= 4.1D-20, 1.2D-09, -9.5D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.632802 5 As py 16 -0.506173 5 As py + 10 -0.270589 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.426396D-01 Symmetry=ag + MO Center= -2.7D-24, -3.0D-24, 2.2D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.200789 5 As s 4 -1.726624 5 As s + 24 -0.638506 5 As dxx 27 -0.638538 5 As dyy + 29 -0.638474 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.591147D-01 Symmetry=b1u + MO Center= -6.9D-21, -6.5D-21, 1.7D-10, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.245983 5 As pz 17 1.217389 5 As pz + 11 -0.357885 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.591456D-01 Symmetry=b3u + MO Center= -1.4D-10, -2.3D-21, 5.5D-21, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.245956 5 As px 15 1.217410 5 As px + 9 -0.357874 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.591766D-01 Symmetry=b2u + MO Center= -2.3D-21, -1.3D-10, 5.2D-21, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.245930 5 As py 16 1.217432 5 As py + 10 -0.357862 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.131965D-01 Symmetry=ag + MO Center= 1.4D-25, 1.1D-25, 3.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986668 5 As dzz 24 -0.722258 5 As dxx + 27 -0.264335 5 As dyy 23 -0.231598 5 As dzz + 18 0.169548 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.131980D-01 Symmetry=b2g + MO Center= -6.8D-35, -3.5D-36, 2.1D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769205 5 As dxz 20 -0.415295 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.132061D-01 Symmetry=b3g + MO Center= -1.2D-38, -6.8D-35, 3.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769205 5 As dyz 22 -0.415295 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.132142D-01 Symmetry=b1g + MO Center= 2.0D-37, 3.9D-37, -1.1D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769205 5 As dxy 19 -0.415294 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.132156D-01 Symmetry=ag + MO Center= 1.3D-26, 1.7D-26, -3.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986624 5 As dyy 24 -0.722292 5 As dxx + 29 -0.264407 5 As dzz 21 -0.231603 5 As dyy + 18 0.169539 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.289536D+00 Symmetry=ag + MO Center= -7.3D-25, -1.1D-25, 1.0D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.347898 5 As s 24 -1.806588 5 As dxx + 27 -1.806594 5 As dyy 29 -1.806582 5 As dzz + 4 0.828524 5 As s 3 -0.593295 5 As s + 2 0.185282 5 As s 18 -0.156835 5 As dxx + 21 -0.156833 5 As dyy 23 -0.156836 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.986 0.986 0.986 1.000 0.986 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.986 0.986 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.555720 -10.417588 -3.138132 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.555499 -10.417403 -3.138096 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.555942 -10.417773 -3.138169 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.539 -0.072 12.731 + 2 2 15 17 b3g -0.539 -0.072 12.731 + 3 2 15 18 b2g -0.539 -0.072 12.731 + 4 1 18 19 b2g -0.294 0.222 14.029 + 5 1 17 19 b3g -0.294 0.222 14.030 + 6 1 16 19 b1g -0.294 0.222 14.030 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.7 + 2 12 0 0.23E-01 0.31E-01 4.3 + 3 18 0 0.23E-02 0.10E-02 4.3 + 4 24 3 0.20E-03 0.16E-05 4.3 + 5 27 6 0.13E-04 0.48E-08 3.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.328755213362 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.319612953 a.u. 8.6971 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z 0.67944 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09837 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05652 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.17210 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.15431 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.15431 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95265 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.08567 + ---------------------------------------------------------------------------- + Root 2 b3g 0.319626815 a.u. 8.6975 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.67946 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09837 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05652 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.15431 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.12600 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.12599 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.15432 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95265 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.08567 + ---------------------------------------------------------------------------- + Root 3 b2g 0.319640675 a.u. 8.6979 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.67948 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09838 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05651 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.15431 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.15431 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.17213 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95264 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.08567 + ---------------------------------------------------------------------------- + Root 4 b2g 0.383310913 a.u. 10.4304 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.85359 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18619 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99667 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.05769 + ---------------------------------------------------------------------------- + Root 5 b3g 0.383322845 a.u. 10.4307 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X 0.85372 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18625 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99668 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.05763 + ---------------------------------------------------------------------------- + Root 6 b1g 0.383334778 a.u. 10.4311 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.85384 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18631 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99668 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.05756 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.328755213362 + Excitation energy = 0.319612953185 + Excited state energy = -2235.009142260177 + + + Task times cpu: 26.3s wall: 26.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1013.9 + Time prior to 1st pass: 1013.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.4723389468 -2.24D+03 1.59D-02 4.23D-02 1015.0 + 4.51D-03 2.43D-02 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.4917126599 -1.94D-02 2.02D-03 1.59D-03 1016.1 + 2.28D-03 1.04D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.4923595086 -6.47D-04 5.95D-04 1.09D-04 1017.1 + 2.96D-04 1.13D-04 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.4924073437 -4.78D-05 8.32D-05 9.04D-07 1018.2 + 1.33D-04 1.38D-06 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.4924086826 -1.34D-06 8.14D-06 4.92D-09 1019.2 + 1.78D-05 2.54D-08 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.4924087008 -1.82D-08 5.79D-07 7.09D-11 1020.3 + 3.48D-07 1.02D-11 + + + Total DFT energy = -2235.492408700758 + One electron energy = -3111.865573651345 + Coulomb energy = 959.399841873704 + Exchange-Corr. energy = -83.026676923117 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021891 + + Total iterative time = 6.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.882361D+01 Symmetry=b2u + MO Center= 2.4D-28, -9.6D-15, 1.7D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992930 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.378600D+00 Symmetry=ag + MO Center= 5.2D-11, 5.5D-11, -1.5D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145357 5 As s 2 -0.487058 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.375624D+00 Symmetry=b1u + MO Center= 5.3D-22, 5.4D-22, 1.2D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084312 5 As pz 8 0.433532 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.375624D+00 Symmetry=b3u + MO Center= -4.6D-11, 1.5D-22, -2.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084312 5 As px 6 0.433532 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.375623D+00 Symmetry=b2u + MO Center= 1.6D-22, -4.8D-11, -2.2D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084312 5 As py 7 0.433532 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.834880D+00 Symmetry=ag + MO Center= 6.0D-27, 3.0D-27, 9.4D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957610 5 As dzz 18 -0.701014 5 As dxx + 21 -0.256596 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.834880D+00 Symmetry=b2g + MO Center= 1.4D-21, 1.4D-32, -1.7D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717136 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.834879D+00 Symmetry=b3g + MO Center= 1.4D-32, 1.5D-21, -1.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717136 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.834878D+00 Symmetry=b1g + MO Center= -1.9D-22, -1.9D-22, -9.5D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717136 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.834878D+00 Symmetry=ag + MO Center= -5.7D-27, 1.1D-27, 1.3D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957607 5 As dyy 18 -0.701022 5 As dxx + 23 -0.256585 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.754462D-01 Symmetry=ag + MO Center= -2.3D-09, -2.2D-09, 2.3D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.629522 5 As s 5 0.424543 5 As s + 3 -0.408449 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.942300D-01 Symmetry=b1u + MO Center= 2.3D-18, 2.3D-18, -2.2D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.837206 5 As pz 11 -0.328370 5 As pz + 17 -0.289767 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.942190D-01 Symmetry=b3u + MO Center= 2.3D-09, 2.4D-12, -2.2D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.837240 5 As px 9 -0.328379 5 As px + 15 -0.289728 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.942081D-01 Symmetry=b2u + MO Center= 1.8D-17, 2.2D-09, -2.2D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.837273 5 As py 10 -0.328388 5 As py + 16 -0.289689 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.072966D-01 Symmetry=ag + MO Center= 1.9D-09, 1.9D-09, -2.4D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.125620 5 As s 4 -1.742147 5 As s + 24 -0.595393 5 As dxx 27 -0.595446 5 As dyy + 29 -0.595340 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.116769D-01 Symmetry=b1u + MO Center= 1.7D-19, 1.6D-19, 2.4D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.286229 5 As pz 14 1.118869 5 As pz + 11 -0.306134 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.117113D-01 Symmetry=b3u + MO Center= -1.8D-09, 1.1D-19, -1.4D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.286238 5 As px 12 1.118843 5 As px + 9 -0.306124 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.117457D-01 Symmetry=b2u + MO Center= 1.1D-19, -1.9D-09, -1.4D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.286247 5 As py 13 1.118818 5 As py + 10 -0.306114 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.028879D-01 Symmetry=ag + MO Center= -1.9D-12, -2.7D-26, -4.8D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986404 5 As dzz 24 -0.722063 5 As dxx + 27 -0.264243 5 As dyy 23 -0.239376 5 As dzz + 18 0.175245 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.028893D-01 Symmetry=b2g + MO Center= 2.8D-21, 2.5D-30, 2.2D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768724 5 As dxz 20 -0.429244 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.028969D-01 Symmetry=b3g + MO Center= -1.1D-21, -1.0D-30, 1.5D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768724 5 As dyz 22 -0.429244 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.029044D-01 Symmetry=b1g + MO Center= 2.7D-21, -2.4D-12, 6.3D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768724 5 As dxy 19 -0.429243 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.029058D-01 Symmetry=ag + MO Center= -1.8D-12, -3.3D-25, -8.7D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986351 5 As dyy 24 -0.722094 5 As dxx + 29 -0.264355 5 As dzz 21 -0.239383 5 As dyy + 18 0.175231 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.233040D+00 Symmetry=ag + MO Center= -7.8D-13, -3.0D-24, 3.5D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.424990 5 As s 24 -1.819005 5 As dxx + 27 -1.819010 5 As dyy 29 -1.819000 5 As dzz + 4 0.793204 5 As s 3 -0.611499 5 As s + 2 0.182990 5 As s 18 -0.152166 5 As dxx + 21 -0.152165 5 As dyy 23 -0.152168 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.881703D+01 Symmetry=b2u + MO Center= 1.4D-24, -5.3D-13, 1.3D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992917 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.368383D+00 Symmetry=ag + MO Center= 4.8D-28, 5.1D-28, 5.8D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144570 5 As s 2 -0.487264 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.362113D+00 Symmetry=b1u + MO Center= -7.6D-24, -7.5D-24, 2.0D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084595 5 As pz 8 0.433652 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.362111D+00 Symmetry=b3u + MO Center= 1.7D-13, -7.2D-24, -6.6D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084595 5 As px 6 0.433652 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.362110D+00 Symmetry=b2u + MO Center= -7.2D-24, 1.7D-13, -6.5D-24, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084595 5 As py 7 0.433652 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.823180D+00 Symmetry=ag + MO Center= -9.9D-28, -3.5D-28, 1.4D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959529 5 As dzz 18 -0.702414 5 As dxx + 21 -0.257114 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.823180D+00 Symmetry=b2g + MO Center= -8.6D-24, 3.9D-36, -8.5D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720575 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.823179D+00 Symmetry=b3g + MO Center= 3.8D-36, -8.5D-24, -8.4D-24, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720575 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.823178D+00 Symmetry=b1g + MO Center= -9.3D-24, -9.3D-24, 4.6D-36, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720575 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.823178D+00 Symmetry=ag + MO Center= -4.9D-28, 6.2D-28, -2.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959523 5 As dyy 18 -0.702429 5 As dxx + 23 -0.257094 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.236489D-01 Symmetry=ag + MO Center= -1.1D-27, -1.1D-27, -1.1D-27, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636702 5 As s 5 0.473982 5 As s + 3 -0.425383 5 As s + + Vector 16 Occ=0.000000D+00 E=-7.066564D-02 Symmetry=b1u + MO Center= -2.4D-23, -2.4D-23, -4.9D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.680165 5 As pz 17 -0.459065 5 As pz + 11 -0.283839 5 As pz + + Vector 17 Occ=0.000000D+00 E=-7.064861D-02 Symmetry=b3u + MO Center= -4.7D-14, -2.4D-23, -2.3D-23, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.680213 5 As px 15 -0.459016 5 As px + 9 -0.283853 5 As px + + Vector 18 Occ=0.000000D+00 E=-7.063158D-02 Symmetry=b2u + MO Center= -2.4D-23, -4.7D-14, -2.3D-23, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.680262 5 As py 16 -0.458966 5 As py + 10 -0.283866 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.549402D-01 Symmetry=ag + MO Center= -6.8D-28, -4.6D-28, -6.1D-28, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.178807 5 As s 4 -1.727229 5 As s + 24 -0.624357 5 As dxx 27 -0.624394 5 As dyy + 29 -0.624321 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.635425D-01 Symmetry=b1u + MO Center= -6.7D-25, -6.7D-25, -6.5D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.235965 5 As pz 14 1.220718 5 As pz + 11 -0.346935 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.635746D-01 Symmetry=b3u + MO Center= -6.8D-14, -7.4D-25, -7.0D-25, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.235983 5 As px 12 1.220690 5 As px + 9 -0.346924 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.636067D-01 Symmetry=b2u + MO Center= -7.4D-25, -6.8D-14, -7.0D-25, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.236002 5 As py 13 1.220663 5 As py + 10 -0.346912 5 As py + + Vector 23 Occ=0.000000D+00 E= 5.061784D-01 Symmetry=ag + MO Center= -2.6D-29, 7.7D-30, 4.1D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986671 5 As dzz 24 -0.722257 5 As dxx + 27 -0.264331 5 As dyy 23 -0.231570 5 As dzz + 18 0.169527 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 5.061800D-01 Symmetry=b2g + MO Center= 1.7D-38, 8.4D-40, 9.1D-41, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769207 5 As dxz 20 -0.415245 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 5.061885D-01 Symmetry=b3g + MO Center= 2.3D-41, 1.6D-38, -6.1D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769207 5 As dyz 22 -0.415244 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 5.061970D-01 Symmetry=b1g + MO Center= 1.2D-40, 5.7D-39, -4.2D-42, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769207 5 As dxy 19 -0.415244 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 5.061985D-01 Symmetry=ag + MO Center= 1.3D-28, -1.3D-28, 2.7D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986623 5 As dyy 24 -0.722294 5 As dxx + 29 -0.264412 5 As dzz 21 -0.231575 5 As dyy + 18 0.169518 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.279249D+00 Symmetry=ag + MO Center= -7.6D-28, -4.9D-28, 2.9D-28, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.371010 5 As s 24 -1.810355 5 As dxx + 27 -1.810362 5 As dyy 29 -1.810349 5 As dzz + 4 0.811475 5 As s 3 -0.600837 5 As s + 2 0.183339 5 As s 18 -0.153260 5 As dxx + 21 -0.153258 5 As dyy 23 -0.153262 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.991 0.991 0.991 1.000 0.991 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.991 0.991 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.489989 -10.374310 -3.115679 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.489769 -10.374128 -3.115641 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.490209 -10.374493 -3.115716 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.524 -0.071 12.326 + 2 2 15 17 b3g -0.524 -0.071 12.327 + 3 2 15 18 b2g -0.524 -0.071 12.327 + 4 1 18 19 b2g -0.294 0.207 13.647 + 5 1 17 19 b3g -0.294 0.207 13.647 + 6 1 16 19 b1g -0.294 0.207 13.647 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.9 + 2 12 0 0.22E-01 0.33E-01 4.5 + 3 18 0 0.19E-02 0.98E-03 4.5 + 4 24 3 0.14E-03 0.11E-05 4.6 + 5 27 6 0.76E-05 0.26E-08 3.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.492408700758 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.313097970 a.u. 8.5198 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00001 Z -0.65616 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08987 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.05820 + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.05372 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17740 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15906 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15906 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95044 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.07727 + ---------------------------------------------------------------------------- + Root 2 b3g 0.313111459 a.u. 8.5202 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.65617 Y -0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08988 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05820 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15906 + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.05379 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12988 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12986 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15907 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95043 + Occ. 15 beta ag --- Virt. 21 beta b3u 0.07727 + ---------------------------------------------------------------------------- + Root 3 b2g 0.313124946 a.u. 8.5206 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.65618 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08988 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05819 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15906 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15906 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.05386 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17742 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95043 + Occ. 15 beta ag --- Virt. 22 beta b2u 0.07727 + ---------------------------------------------------------------------------- + Root 4 b2g 0.384248282 a.u. 10.4559 eV + = 3.7559 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.85778 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18848 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99690 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.05918 + ---------------------------------------------------------------------------- + Root 5 b3g 0.384259936 a.u. 10.4562 eV + = 3.7559 + ---------------------------------------------------------------------------- + Transition Moments X 0.85790 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18854 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99690 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.05912 + ---------------------------------------------------------------------------- + Root 6 b1g 0.384271592 a.u. 10.4566 eV + = 3.7559 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.85803 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18860 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99691 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.05906 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.492408700758 + Excitation energy = 0.313097970323 + Excited state energy = -2235.179310730436 + + + Task times cpu: 28.1s wall: 28.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1042.1 + Time prior to 1st pass: 1042.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.0034057375 -2.24D+03 2.01D-02 9.35D-02 1043.1 + 7.11D-03 7.80D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.0226419255 -1.92D-02 8.03D-03 3.89D-03 1044.1 + 4.14D-03 1.64D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.0250088666 -2.37D-03 2.33D-03 1.32D-03 1045.2 + 1.16D-03 8.44D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.0257226709 -7.14D-04 1.31D-04 2.62D-06 1046.2 + 6.93D-05 2.05D-06 + d= 0,ls=0.0,diis 5 -2235.0257242887 -1.62D-06 2.54D-06 1.12D-09 1047.2 + 2.91D-06 6.81D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.0257242896 -9.09D-10 4.78D-08 3.82D-13 1048.2 + 2.02D-08 9.04D-14 + + + Total DFT energy = -2235.025724289565 + One electron energy = -3111.047871792088 + Coulomb energy = 958.531981588004 + Exchange-Corr. energy = -82.509834085481 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022774 + + Total iterative time = 6.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.768733D+01 Symmetry=b2u + MO Center= 1.3D-23, -2.7D-12, 1.2D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993032 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.806305D+00 Symmetry=ag + MO Center= 1.3D-10, 1.2D-10, -3.0D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.131635 5 As s 2 -0.488128 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.909211D+00 Symmetry=b1u + MO Center= 2.3D-21, 2.2D-21, 2.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083428 5 As pz 8 0.432958 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.909210D+00 Symmetry=b3u + MO Center= -1.2D-10, 9.4D-22, -1.2D-20, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083428 5 As px 6 0.432958 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.909209D+00 Symmetry=b2u + MO Center= 8.7D-22, -1.1D-10, -1.1D-20, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083428 5 As py 7 0.432958 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.562897D+00 Symmetry=ag + MO Center= -1.4D-26, -7.7D-27, -1.6D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956164 5 As dzz 18 -0.699956 5 As dxx + 21 -0.256208 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.562896D+00 Symmetry=b2g + MO Center= 7.0D-21, 1.6D-31, -8.5D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.714544 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.562896D+00 Symmetry=b3g + MO Center= 1.5D-31, 6.9D-21, -8.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.714544 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.562895D+00 Symmetry=b1g + MO Center= -5.7D-22, -5.7D-22, -3.6D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.714544 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.562895D+00 Symmetry=ag + MO Center= 9.6D-27, -1.6D-26, -2.0D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956161 5 As dyy 18 -0.699963 5 As dxx + 23 -0.256198 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.446475D-01 Symmetry=ag + MO Center= 3.2D-26, 3.3D-26, -2.9D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.652099 5 As s 5 0.420862 5 As s + 3 -0.416158 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.185798D-01 Symmetry=b1u + MO Center= 6.2D-12, 5.4D-12, 3.6D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.825965 5 As pz 11 -0.326872 5 As pz + 17 -0.302625 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.185672D-01 Symmetry=b3u + MO Center= -2.9D-11, 5.8D-12, -4.7D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.826002 5 As px 9 -0.326882 5 As px + 15 -0.302583 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.185547D-01 Symmetry=b2u + MO Center= 6.6D-12, -3.0D-11, -4.7D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.826038 5 As py 10 -0.326892 5 As py + 16 -0.302542 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.510635D-01 Symmetry=ag + MO Center= 1.1D-11, 1.1D-11, -1.7D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.070204 5 As s 4 -1.749928 5 As s + 24 -0.563607 5 As dxx 27 -0.563665 5 As dyy + 29 -0.563550 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.557878D-01 Symmetry=b1u + MO Center= 4.8D-20, 4.8D-20, -2.6D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283267 5 As pz 14 1.127195 5 As pz + 11 -0.310844 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.558229D-01 Symmetry=b3u + MO Center= 2.0D-11, 3.0D-20, -3.7D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283277 5 As px 12 1.127168 5 As px + 9 -0.310833 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.558580D-01 Symmetry=b2u + MO Center= 3.0D-20, 2.0D-11, -3.7D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.283287 5 As py 13 1.127141 5 As py + 10 -0.310823 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.290286D-01 Symmetry=ag + MO Center= -5.3D-12, -6.8D-13, 7.3D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986167 5 As dzz 24 -0.721887 5 As dxx + 27 -0.264177 5 As dyy 23 -0.245086 5 As dzz + 18 0.179425 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.290300D-01 Symmetry=b2g + MO Center= -6.2D-12, 4.7D-23, 4.7D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768296 5 As dxz 20 -0.439484 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.290378D-01 Symmetry=b3g + MO Center= 4.7D-23, -5.4D-12, 4.7D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768296 5 As dyz 22 -0.439484 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.290455D-01 Symmetry=b1g + MO Center= -6.6D-12, -5.8D-12, -3.8D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768296 5 As dxy 19 -0.439483 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.290469D-01 Symmetry=ag + MO Center= -5.1D-12, -8.6D-12, 5.3D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986111 5 As dyy 24 -0.721921 5 As dxx + 29 -0.264293 5 As dzz 21 -0.245094 5 As dyy + 18 0.179411 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.113124D+00 Symmetry=ag + MO Center= -1.7D-12, -1.7D-12, 1.7D-12, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.470745 5 As s 24 -1.825903 5 As dxx + 27 -1.825909 5 As dyy 29 -1.825898 5 As dzz + 4 0.750894 5 As s 3 -0.631332 5 As s + 2 0.179012 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.768335D+01 Symmetry=b2u + MO Center= 1.3D-28, -1.6D-15, 4.6D-31, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993034 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.800528D+00 Symmetry=ag + MO Center= 1.2D-10, 1.1D-10, -1.3D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.131581 5 As s 2 -0.488315 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.902584D+00 Symmetry=b1u + MO Center= 9.5D-22, 9.4D-22, 1.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084003 5 As pz 8 0.433137 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.902583D+00 Symmetry=b3u + MO Center= -1.1D-10, -2.5D-21, -8.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084003 5 As px 6 0.433137 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.902582D+00 Symmetry=b2u + MO Center= -2.4D-21, -1.1D-10, -8.0D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084003 5 As py 7 0.433137 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.552556D+00 Symmetry=ag + MO Center= -2.8D-25, -9.8D-26, -1.7D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957749 5 As dzz 18 -0.701114 5 As dxx + 21 -0.256636 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.552556D+00 Symmetry=b2g + MO Center= 1.5D-21, 5.9D-32, -3.3D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717385 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.552555D+00 Symmetry=b3g + MO Center= 5.7D-32, 1.5D-21, -3.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717386 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.552554D+00 Symmetry=b1g + MO Center= -1.3D-21, -1.3D-21, -1.7D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717386 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.552553D+00 Symmetry=ag + MO Center= -4.9D-26, 7.4D-26, 9.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957745 5 As dyy 18 -0.701126 5 As dxx + 23 -0.256619 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.598793D-01 Symmetry=ag + MO Center= -5.0D-09, -5.1D-09, 5.0D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.652750 5 As s 5 0.487027 5 As s + 3 -0.437742 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.336838D-01 Symmetry=b1u + MO Center= 6.5D-18, 6.5D-18, -5.1D-09, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.779572 5 As pz 17 -0.354420 5 As pz + 11 -0.312859 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.336692D-01 Symmetry=b3u + MO Center= 5.0D-09, 5.1D-18, -6.5D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.779612 5 As px 15 -0.354376 5 As px + 9 -0.312870 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.336546D-01 Symmetry=b2u + MO Center= 5.2D-18, 5.1D-09, -6.5D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.779653 5 As py 16 -0.354331 5 As py + 10 -0.312881 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.049330D-01 Symmetry=ag + MO Center= -4.1D-23, -4.1D-23, 4.4D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090267 5 As s 4 -1.744795 5 As s + 24 -0.575634 5 As dxx 27 -0.575677 5 As dyy + 29 -0.575590 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.091240D-01 Symmetry=b1u + MO Center= 3.0D-19, 3.0D-19, 7.2D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.269937 5 As pz 14 1.159764 5 As pz + 11 -0.323020 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.091582D-01 Symmetry=b3u + MO Center= -6.3D-11, 2.0D-19, -2.5D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.269949 5 As px 12 1.159736 5 As px + 9 -0.323009 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.091925D-01 Symmetry=b2u + MO Center= 1.9D-19, -6.2D-11, -2.4D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.269962 5 As py 13 1.159709 5 As py + 10 -0.322998 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.243178D-01 Symmetry=ag + MO Center= 6.3D-25, 2.2D-25, 1.5D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986425 5 As dzz 24 -0.722074 5 As dxx + 27 -0.264260 5 As dyy 23 -0.238820 5 As dzz + 18 0.174835 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.243193D-01 Symmetry=b2g + MO Center= 7.1D-34, 3.6D-36, -6.8D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768762 5 As dxz 20 -0.428245 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.243279D-01 Symmetry=b3g + MO Center= -2.6D-36, -1.5D-33, -3.8D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768762 5 As dyz 22 -0.428244 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.243365D-01 Symmetry=b1g + MO Center= 4.5D-33, 2.2D-33, -4.4D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768762 5 As dxy 19 -0.428244 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.243380D-01 Symmetry=ag + MO Center= -2.3D-25, -9.1D-25, -1.7D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986373 5 As dyy 24 -0.722114 5 As dxx + 29 -0.264349 5 As dzz 21 -0.238825 5 As dyy + 18 0.174825 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.176355D+00 Symmetry=ag + MO Center= -4.8D-25, 7.4D-26, -1.6D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.445288 5 As s 24 -1.822427 5 As dxx + 27 -1.822434 5 As dyy 29 -1.822420 5 As dzz + 4 0.749942 5 As s 3 -0.624600 5 As s + 2 0.177232 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.597343 -10.486697 -3.110646 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.597108 -10.486499 -3.110609 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.597579 -10.486896 -3.110683 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.460 -0.134 8.876 + 2 2 15 17 b3g -0.460 -0.134 8.877 + 3 2 15 18 b2g -0.460 -0.134 8.877 + 4 1 18 19 b2g -0.219 0.151 10.058 + 5 1 17 19 b3g -0.219 0.151 10.058 + 6 1 16 19 b1g -0.219 0.151 10.059 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.5 + 2 12 0 0.82E-02 0.36E-01 2.8 + 3 18 3 0.13E-03 0.23E-04 2.8 + 4 21 6 0.19E-05 0.36E-08 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.025724289565 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.329011197 a.u. 8.9529 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z 0.63165 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08751 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06317 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.05850 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18314 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16421 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16421 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94982 + ---------------------------------------------------------------------------- + Root 2 b3g 0.329024934 a.u. 8.9532 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.63171 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08753 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06316 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16421 + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.05863 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13409 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13407 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16422 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94981 + ---------------------------------------------------------------------------- + Root 3 b2g 0.329038668 a.u. 8.9536 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.63177 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08755 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06315 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16421 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16421 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.05876 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18317 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94980 + ---------------------------------------------------------------------------- + Root 4 b2g 0.366775689 a.u. 9.9805 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.87521 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18730 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99778 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.06103 + ---------------------------------------------------------------------------- + Root 5 b3g 0.366787984 a.u. 9.9808 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.87537 Y -0.00001 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18737 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99779 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.06092 + ---------------------------------------------------------------------------- + Root 6 b1g 0.366800282 a.u. 9.9811 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.87553 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18745 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99780 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.06080 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.025724289565 + Excitation energy = 0.329011197101 + Excited state energy = -2234.696713092463 + + + Task times cpu: 17.0s wall: 17.0s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1059.1 + Time prior to 1st pass: 1059.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.1648178973 -2.24D+03 2.00D-02 8.34D-02 1060.1 + 6.92D-03 6.78D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.1840969442 -1.93D-02 7.60D-03 3.65D-03 1061.2 + 4.19D-03 1.56D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.1863157622 -2.22D-03 2.19D-03 1.19D-03 1062.2 + 1.14D-03 7.79D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.1869525050 -6.37D-04 1.23D-04 2.19D-06 1063.2 + 7.14D-05 1.62D-06 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.1869538989 -1.39D-06 2.99D-06 1.81D-09 1064.2 + 2.94D-06 1.04D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.1869539002 -1.30D-09 2.96D-08 4.15D-13 1065.3 + 2.21D-08 3.06D-13 + + + Total DFT energy = -2235.186953900175 + One electron energy = -3111.089873938146 + Coulomb energy = 958.576940210134 + Exchange-Corr. energy = -82.674020172163 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022653 + + Total iterative time = 6.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.768114D+01 Symmetry=b2u + MO Center= -3.5D-24, 7.3D-13, -3.5D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993034 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.807842D+00 Symmetry=ag + MO Center= 5.0D-11, 5.0D-11, 2.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132264 5 As s 2 -0.488098 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.908254D+00 Symmetry=b1u + MO Center= -3.9D-21, -3.8D-21, -3.8D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083528 5 As pz 8 0.432984 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.908253D+00 Symmetry=b3u + MO Center= -3.5D-11, 2.3D-22, -3.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083528 5 As px 6 0.432984 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.908252D+00 Symmetry=b2u + MO Center= 2.3D-22, -3.5D-11, -3.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083528 5 As py 7 0.432984 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.560162D+00 Symmetry=ag + MO Center= -2.8D-25, -1.0D-25, -3.3D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956181 5 As dzz 18 -0.699969 5 As dxx + 21 -0.256212 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.560162D+00 Symmetry=b2g + MO Center= 8.1D-21, 1.7D-31, -9.6D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.714574 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.560161D+00 Symmetry=b3g + MO Center= 1.7D-31, 8.1D-21, -9.6D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.714574 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.560161D+00 Symmetry=b1g + MO Center= -1.0D-21, -1.0D-21, -1.1D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.714575 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.560160D+00 Symmetry=ag + MO Center= -2.5D-26, 3.3D-26, 7.1D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956179 5 As dyy 18 -0.699975 5 As dxx + 23 -0.256203 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.432208D-01 Symmetry=ag + MO Center= -8.4D-09, -8.4D-09, 8.5D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649466 5 As s 5 0.416365 5 As s + 3 -0.413852 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.177597D-01 Symmetry=b1u + MO Center= 1.9D-17, 1.9D-17, -8.4D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.827543 5 As pz 11 -0.327124 5 As pz + 17 -0.300827 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.177472D-01 Symmetry=b3u + MO Center= 8.4D-09, 1.6D-17, -1.9D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.827579 5 As px 9 -0.327134 5 As px + 15 -0.300786 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.177347D-01 Symmetry=b2u + MO Center= 1.6D-17, 8.4D-09, -1.9D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.827616 5 As py 10 -0.327143 5 As py + 16 -0.300744 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.550053D-01 Symmetry=ag + MO Center= -1.1D-23, -5.9D-24, 4.2D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.066242 5 As s 4 -1.751674 5 As s + 24 -0.561643 5 As dxx 27 -0.561702 5 As dyy + 29 -0.561583 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.590172D-01 Symmetry=b1u + MO Center= 7.7D-19, 7.7D-19, -3.2D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283690 5 As pz 14 1.126037 5 As pz + 11 -0.310230 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.590522D-01 Symmetry=b3u + MO Center= 2.6D-11, 5.1D-19, -6.2D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283699 5 As px 12 1.126010 5 As px + 9 -0.310219 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.590872D-01 Symmetry=b2u + MO Center= 5.1D-19, 2.6D-11, -6.2D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.283709 5 As py 13 1.125983 5 As py + 10 -0.310209 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.282909D-01 Symmetry=ag + MO Center= 8.4D-25, 2.4D-25, -4.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986170 5 As dzz 24 -0.721889 5 As dxx + 27 -0.264175 5 As dyy 23 -0.245020 5 As dzz + 18 0.179377 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.282923D-01 Symmetry=b2g + MO Center= -1.6D-33, 2.3D-35, -5.9D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768301 5 As dxz 20 -0.439365 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.283000D-01 Symmetry=b3g + MO Center= -2.4D-35, 2.9D-33, -3.8D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768301 5 As dyz 22 -0.439364 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.283077D-01 Symmetry=b1g + MO Center= 2.3D-33, 6.0D-33, -4.3D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768301 5 As dxy 19 -0.439364 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.283092D-01 Symmetry=ag + MO Center= 2.1D-25, -9.5D-25, 2.1D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986113 5 As dyy 24 -0.721922 5 As dxx + 29 -0.264296 5 As dzz 21 -0.245027 5 As dyy + 18 0.179362 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.116311D+00 Symmetry=ag + MO Center= -4.3D-24, -3.7D-24, 1.7D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.474668 5 As s 24 -1.826491 5 As dxx + 27 -1.826497 5 As dyy 29 -1.826486 5 As dzz + 4 0.750728 5 As s 3 -0.631557 5 As s + 2 0.179073 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.767718D+01 Symmetry=b2u + MO Center= -5.2D-24, 8.6D-13, -5.0D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993036 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.802632D+00 Symmetry=ag + MO Center= 5.0D-11, 5.1D-11, 4.8D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.131946 5 As s 2 -0.488295 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.902226D+00 Symmetry=b1u + MO Center= -4.3D-21, -4.3D-21, -4.9D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084103 5 As pz 8 0.433164 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.902225D+00 Symmetry=b3u + MO Center= -4.0D-11, -1.1D-21, -3.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084103 5 As px 6 0.433164 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.902224D+00 Symmetry=b2u + MO Center= -1.1D-21, -4.0D-11, -3.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084103 5 As py 7 0.433164 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.550335D+00 Symmetry=ag + MO Center= 7.3D-27, 1.3D-27, 7.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957852 5 As dzz 18 -0.701189 5 As dxx + 21 -0.256663 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.550334D+00 Symmetry=b2g + MO Center= 2.7D-21, 9.5D-32, -4.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717569 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.550333D+00 Symmetry=b3g + MO Center= 9.4D-32, 2.6D-21, -4.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717569 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.550332D+00 Symmetry=b1g + MO Center= -2.2D-21, -2.2D-21, -2.3D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717570 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.550332D+00 Symmetry=ag + MO Center= 3.2D-27, -1.2D-27, 1.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957848 5 As dyy 18 -0.701200 5 As dxx + 23 -0.256648 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.539479D-01 Symmetry=ag + MO Center= -8.8D-11, -8.8D-11, 8.8D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649593 5 As s 5 0.495147 5 As s + 3 -0.437220 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.291789D-01 Symmetry=b1u + MO Center= 2.1D-19, 2.1D-19, -7.1D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.766758 5 As pz 17 -0.368378 5 As pz + 11 -0.309104 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.291638D-01 Symmetry=b3u + MO Center= 6.8D-11, 1.8D-19, -2.4D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.766800 5 As px 15 -0.368332 5 As px + 9 -0.309116 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.291488D-01 Symmetry=b2u + MO Center= 1.8D-19, 6.8D-11, -2.4D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.766843 5 As py 16 -0.368286 5 As py + 10 -0.309127 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.044940D-01 Symmetry=ag + MO Center= 3.7D-25, 2.2D-25, -2.8D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.108439 5 As s 4 -1.741232 5 As s + 24 -0.585904 5 As dxx 27 -0.585946 5 As dyy + 29 -0.585862 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.066312D-01 Symmetry=b1u + MO Center= 8.9D-21, 8.9D-21, -1.6D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.265959 5 As pz 14 1.168274 5 As pz + 11 -0.326285 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.066653D-01 Symmetry=b3u + MO Center= 9.8D-12, 4.4D-21, -5.8D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.265972 5 As px 12 1.168246 5 As px + 9 -0.326274 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.066994D-01 Symmetry=b2u + MO Center= 4.4D-21, 9.8D-12, -5.8D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.265985 5 As py 13 1.168219 5 As py + 10 -0.326263 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.300630D-01 Symmetry=ag + MO Center= 2.0D-27, 4.5D-27, 2.4D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986441 5 As dzz 24 -0.722085 5 As dxx + 27 -0.264265 5 As dyy 23 -0.238408 5 As dzz + 18 0.174534 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.300646D-01 Symmetry=b2g + MO Center= -4.8D-35, -3.6D-38, 1.4D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768790 5 As dxz 20 -0.427507 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.300734D-01 Symmetry=b3g + MO Center= 3.3D-38, -2.7D-35, -4.8D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768790 5 As dyz 22 -0.427506 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.300821D-01 Symmetry=b1g + MO Center= -4.7D-35, -1.1D-35, -3.1D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768790 5 As dxy 19 -0.427506 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.300837D-01 Symmetry=ag + MO Center= 5.6D-27, 1.6D-27, -3.4D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986388 5 As dyy 24 -0.722126 5 As dxx + 29 -0.264353 5 As dzz 21 -0.238413 5 As dyy + 18 0.174524 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.179296D+00 Symmetry=ag + MO Center= 9.7D-27, 6.4D-26, 3.0D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.428448 5 As s 24 -1.819463 5 As dxx + 27 -1.819470 5 As dyy 29 -1.819455 5 As dzz + 4 0.759700 5 As s 3 -0.622347 5 As s + 2 0.177935 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.586091 -10.471381 -3.114710 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.585856 -10.471184 -3.114672 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.586327 -10.471579 -3.114748 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.454 -0.129 8.837 + 2 2 15 17 b3g -0.454 -0.129 8.838 + 3 2 15 18 b2g -0.454 -0.129 8.838 + 4 1 18 19 b2g -0.218 0.155 10.143 + 5 1 17 19 b3g -0.218 0.155 10.143 + 6 1 16 19 b1g -0.218 0.155 10.143 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.5 + 2 12 0 0.10E-01 0.35E-01 2.9 + 3 18 3 0.14E-03 0.20E-04 3.0 + 4 21 6 0.28E-05 0.35E-08 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.186953900175 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.323276670 a.u. 8.7968 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.63183 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08604 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06235 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.05050 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18189 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16309 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16309 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95117 + ---------------------------------------------------------------------------- + Root 2 b3g 0.323290606 a.u. 8.7972 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.63187 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08605 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06234 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16309 + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.05061 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13317 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13315 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16310 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95116 + ---------------------------------------------------------------------------- + Root 3 b2g 0.323304540 a.u. 8.7976 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.63192 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08607 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.06233 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16309 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16309 + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.05071 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18192 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95115 + ---------------------------------------------------------------------------- + Root 4 b2g 0.367900065 a.u. 10.0111 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y 0.87907 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18953 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99819 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.05349 + ---------------------------------------------------------------------------- + Root 5 b3g 0.367912301 a.u. 10.0114 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X -0.87921 Y -0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18960 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99820 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.05340 + ---------------------------------------------------------------------------- + Root 6 b1g 0.367924539 a.u. 10.0117 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.87936 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18967 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99820 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.05331 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.186953900175 + Excitation energy = 0.323276670019 + Excited state energy = -2234.863677230157 + + + Task times cpu: 17.3s wall: 17.3s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1076.4 + Time prior to 1st pass: 1076.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2267553596 -2.24D+03 1.99D-02 7.95D-02 1077.5 + 6.80D-03 6.42D-02 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.2456351384 -1.89D-02 7.72D-03 3.70D-03 1078.5 + 4.37D-03 1.60D-03 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.2478711734 -2.24D-03 2.26D-03 1.25D-03 1079.5 + 1.20D-03 8.13D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.2485531975 -6.82D-04 1.33D-04 2.34D-06 1080.6 + 6.95D-05 1.63D-06 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.2485547566 -1.56D-06 3.36D-06 2.31D-09 1081.6 + 3.95D-06 1.26D-09 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.2485547582 -1.60D-09 4.21D-08 5.76D-13 1082.6 + 8.61D-08 5.07D-13 + + + Total DFT energy = -2235.248554758167 + One electron energy = -3111.064888680778 + Coulomb energy = 958.551620294686 + Exchange-Corr. energy = -82.735286372074 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022770 + + Total iterative time = 6.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.768017D+01 Symmetry=b2u + MO Center= -2.4D-24, 4.9D-13, -2.4D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993035 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.809824D+00 Symmetry=ag + MO Center= 5.4D-11, 5.3D-11, 2.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132514 5 As s 2 -0.488085 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.909251D+00 Symmetry=b1u + MO Center= -4.1D-21, -4.1D-21, -3.8D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083569 5 As pz 8 0.432995 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.909250D+00 Symmetry=b3u + MO Center= -3.7D-11, 3.4D-22, -4.0D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083569 5 As px 6 0.432995 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.909249D+00 Symmetry=b2u + MO Center= 3.4D-22, -3.7D-11, -4.0D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083569 5 As py 7 0.432995 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.560437D+00 Symmetry=ag + MO Center= -5.3D-25, -1.9D-25, -6.3D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956198 5 As dzz 18 -0.699982 5 As dxx + 21 -0.256216 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.560437D+00 Symmetry=b2g + MO Center= 8.9D-21, 2.0D-31, -1.0D-20, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.714606 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.560436D+00 Symmetry=b3g + MO Center= 2.0D-31, 8.9D-21, -1.0D-20, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.714606 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.560436D+00 Symmetry=b1g + MO Center= -8.1D-22, -8.2D-22, -7.2D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.714606 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.560436D+00 Symmetry=ag + MO Center= -9.3D-27, 1.0D-26, 2.6D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956196 5 As dyy 18 -0.699988 5 As dxx + 23 -0.256208 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.433877D-01 Symmetry=ag + MO Center= 1.5D-25, 1.5D-25, -1.5D-25, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649676 5 As s 3 -0.412916 5 As s + 5 0.413976 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.180295D-01 Symmetry=b1u + MO Center= 8.4D-19, 8.3D-19, 4.0D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.826770 5 As pz 11 -0.326835 5 As pz + 17 -0.301708 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.180171D-01 Symmetry=b3u + MO Center= -4.1D-11, 6.9D-19, -8.4D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.826806 5 As px 9 -0.326845 5 As px + 15 -0.301667 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.180046D-01 Symmetry=b2u + MO Center= 6.9D-19, -4.1D-11, -8.4D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.826843 5 As py 10 -0.326855 5 As py + 16 -0.301625 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.557230D-01 Symmetry=ag + MO Center= -7.1D-25, -6.8D-25, 9.4D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.069084 5 As s 4 -1.750755 5 As s + 24 -0.563110 5 As dxx 27 -0.563171 5 As dyy + 29 -0.563050 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.566255D-01 Symmetry=b1u + MO Center= 7.0D-20, 7.0D-20, -3.1D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283483 5 As pz 14 1.126604 5 As pz + 11 -0.310390 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.566601D-01 Symmetry=b3u + MO Center= 2.5D-11, 4.6D-20, -5.6D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283492 5 As px 12 1.126578 5 As px + 9 -0.310380 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.566947D-01 Symmetry=b2u + MO Center= 4.6D-20, 2.5D-11, -5.6D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.283502 5 As py 13 1.126551 5 As py + 10 -0.310369 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.277542D-01 Symmetry=ag + MO Center= 2.4D-26, -3.8D-27, -6.1D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986174 5 As dzz 24 -0.721891 5 As dxx + 27 -0.264176 5 As dyy 23 -0.244950 5 As dzz + 18 0.179326 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.277556D-01 Symmetry=b2g + MO Center= 3.8D-34, -5.0D-37, -5.5D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768306 5 As dxz 20 -0.439241 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.277634D-01 Symmetry=b3g + MO Center= -5.1D-37, 2.0D-34, -2.8D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768306 5 As dyz 22 -0.439240 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.277712D-01 Symmetry=b1g + MO Center= 9.8D-35, 1.9D-34, 4.1D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768306 5 As dxy 19 -0.439240 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.277726D-01 Symmetry=ag + MO Center= -2.1D-26, 8.7D-26, 3.2D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986116 5 As dyy 24 -0.721925 5 As dxx + 29 -0.264298 5 As dzz 21 -0.244958 5 As dyy + 18 0.179312 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.115560D+00 Symmetry=ag + MO Center= 1.1D-26, 2.5D-25, 5.4D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.472725 5 As s 24 -1.826192 5 As dxx + 27 -1.826197 5 As dyy 29 -1.826186 5 As dzz + 4 0.752705 5 As s 3 -0.630765 5 As s + 2 0.179282 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.767622D+01 Symmetry=b2u + MO Center= -4.2D-24, 6.7D-13, -4.0D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993037 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.804807D+00 Symmetry=ag + MO Center= 5.1D-11, 5.1D-11, 5.4D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132104 5 As s 2 -0.488285 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.903429D+00 Symmetry=b1u + MO Center= -4.2D-21, -4.2D-21, -5.2D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084143 5 As pz 8 0.433174 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.903428D+00 Symmetry=b3u + MO Center= -4.3D-11, -1.5D-21, -3.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084143 5 As px 6 0.433174 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.903427D+00 Symmetry=b2u + MO Center= -1.5D-21, -4.3D-11, -3.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084143 5 As py 7 0.433174 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.550788D+00 Symmetry=ag + MO Center= -7.1D-27, -4.3D-27, -2.0D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957899 5 As dzz 18 -0.701224 5 As dxx + 21 -0.256675 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.550788D+00 Symmetry=b2g + MO Center= 1.2D-21, 7.2D-32, -3.5D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717654 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.550787D+00 Symmetry=b3g + MO Center= 7.1D-32, 1.2D-21, -3.5D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717654 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.550786D+00 Symmetry=b1g + MO Center= -2.0D-21, -2.0D-21, 4.1D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717654 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.550786D+00 Symmetry=ag + MO Center= 3.6D-27, -1.1D-26, -2.1D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957895 5 As dyy 18 -0.701235 5 As dxx + 23 -0.256660 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.526029D-01 Symmetry=ag + MO Center= -8.3D-11, -8.3D-11, 8.2D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.643775 5 As s 5 0.509065 5 As s + 3 -0.438421 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.293674D-01 Symmetry=b1u + MO Center= 9.7D-20, 9.7D-20, -7.1D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.757119 5 As pz 17 -0.378782 5 As pz + 11 -0.306335 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.293522D-01 Symmetry=b3u + MO Center= 6.9D-11, 8.6D-20, -1.2D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.757162 5 As px 15 -0.378736 5 As px + 9 -0.306346 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.293370D-01 Symmetry=b2u + MO Center= 8.5D-20, 6.9D-11, -1.2D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.757205 5 As py 16 -0.378690 5 As py + 10 -0.306358 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.982364D-01 Symmetry=ag + MO Center= -9.6D-26, -1.7D-25, 1.7D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.111583 5 As s 4 -1.742837 5 As s + 24 -0.588407 5 As dxx 27 -0.588447 5 As dyy + 29 -0.588368 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.060264D-01 Symmetry=b1u + MO Center= 3.9D-21, 3.9D-21, -1.2D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.262884 5 As pz 14 1.174544 5 As pz + 11 -0.328753 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.060603D-01 Symmetry=b3u + MO Center= 5.9D-12, 1.5D-21, -2.2D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.262898 5 As px 12 1.174516 5 As px + 9 -0.328741 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.060941D-01 Symmetry=b2u + MO Center= 1.5D-21, 5.9D-12, -2.2D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.262912 5 As py 13 1.174488 5 As py + 10 -0.328730 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.312115D-01 Symmetry=ag + MO Center= 5.5D-27, 3.6D-27, -2.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986448 5 As dzz 24 -0.722090 5 As dxx + 27 -0.264270 5 As dyy 23 -0.238219 5 As dzz + 18 0.174394 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.312131D-01 Symmetry=b2g + MO Center= 2.2D-35, -5.4D-38, -1.1D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768803 5 As dxz 20 -0.427167 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.312218D-01 Symmetry=b3g + MO Center= 4.6D-38, 1.0D-35, 6.9D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768803 5 As dyz 22 -0.427166 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.312305D-01 Symmetry=b1g + MO Center= -2.6D-37, -3.0D-35, 3.1D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768803 5 As dxy 19 -0.427166 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.312321D-01 Symmetry=ag + MO Center= 9.3D-27, -2.7D-27, -2.2D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986396 5 As dyy 24 -0.722131 5 As dxx + 29 -0.264352 5 As dzz 21 -0.238224 5 As dyy + 18 0.174386 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.181608D+00 Symmetry=ag + MO Center= -1.0D-25, 1.8D-26, 1.4D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.423282 5 As s 24 -1.818520 5 As dxx + 27 -1.818528 5 As dyy 29 -1.818513 5 As dzz + 4 0.761725 5 As s 3 -0.621950 5 As s + 2 0.177947 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.602357 -10.479744 -3.122613 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.602121 -10.479546 -3.122575 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.602593 -10.479942 -3.122651 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.453 -0.129 8.796 + 2 2 15 17 b3g -0.453 -0.129 8.796 + 3 2 15 18 b2g -0.453 -0.129 8.797 + 4 1 18 19 b2g -0.218 0.156 10.170 + 5 1 17 19 b3g -0.218 0.156 10.170 + 6 1 16 19 b1g -0.218 0.156 10.170 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.5 + 2 12 0 0.12E-01 0.35E-01 2.8 + 3 18 3 0.14E-03 0.24E-04 2.8 + 4 21 6 0.36E-05 0.34E-08 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.248554758167 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.322295890 a.u. 8.7701 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00008 Y 0.00004 Z -0.63112 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08558 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06232 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18142 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16267 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16267 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95177 + ---------------------------------------------------------------------------- + Root 2 b3g 0.322310109 a.u. 8.7705 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.63115 Y 0.00007 Z 0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08559 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06231 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16266 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13283 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13281 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16268 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95176 + ---------------------------------------------------------------------------- + Root 3 b2g 0.322324326 a.u. 8.7709 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.00007 Y 0.63118 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08561 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06231 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16267 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16267 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18145 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95175 + ---------------------------------------------------------------------------- + Root 4 b2g 0.368987197 a.u. 10.0407 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y 0.88603 Z 0.00001 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.19311 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99851 + ---------------------------------------------------------------------------- + Root 5 b3g 0.368999453 a.u. 10.0410 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X -0.88617 Y -0.00002 Z -0.00003 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.19318 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99851 + ---------------------------------------------------------------------------- + Root 6 b1g 0.369011711 a.u. 10.0413 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00001 Z 0.88631 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.19325 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99852 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.248554758167 + Excitation energy = 0.322295889753 + Excited state energy = -2234.926258868414 + + + Task times cpu: 17.1s wall: 17.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1093.5 + Time prior to 1st pass: 1093.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.6539419190 -2.24D+03 2.52D-02 1.37D-01 1094.9 + 7.04D-03 1.13D-01 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2236.6754349833 -2.15D-02 8.28D-03 7.22D-03 1096.2 + 5.79D-03 5.50D-03 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.6824493655 -7.01D-03 1.45D-03 1.36D-03 1097.6 + 1.68D-03 1.77D-03 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.6830348548 -5.85D-04 2.94D-04 7.89D-06 1098.9 + 8.35D-04 3.75D-05 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2236.6830492737 -1.44D-05 9.09D-05 1.05D-06 1100.3 + 6.89D-05 8.05D-07 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2236.6830495927 -3.19D-07 1.85D-05 2.52D-08 1101.6 + 3.07D-05 2.49D-08 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2236.6830497002 -1.08D-07 9.16D-08 1.64D-12 1103.0 + 1.91D-07 1.87D-12 + + + Total DFT energy = -2236.683049700236 + One electron energy = -3112.582382605287 + Coulomb energy = 960.150607147979 + Exchange-Corr. energy = -84.251274242928 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021039 + + Total iterative time = 9.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.788441D+01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993292 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.867433D+00 Symmetry=ag + MO Center= 4.2D-11, 4.2D-11, 1.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135933 5 As s 2 -0.488304 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.971488D+00 Symmetry=b1u + MO Center= -3.0D-21, -3.0D-21, -3.1D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084921 5 As pz 8 0.432876 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.971487D+00 Symmetry=b3u + MO Center= -2.6D-11, 5.5D-22, -2.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084921 5 As px 6 0.432876 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.971487D+00 Symmetry=b2u + MO Center= 5.5D-22, -2.6D-11, -2.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084921 5 As py 7 0.432876 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.621031D+00 Symmetry=ag + MO Center= -3.0D-25, -1.1D-25, -3.9D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957838 5 As dzz 18 -0.701183 5 As dxx + 21 -0.256654 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.621031D+00 Symmetry=b2g + MO Center= 8.6D-21, 1.4D-31, -9.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717546 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.621030D+00 Symmetry=b3g + MO Center= 1.4D-31, 8.6D-21, -9.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717546 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.621030D+00 Symmetry=b1g + MO Center= 3.7D-22, 3.7D-22, -1.7D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717546 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.621030D+00 Symmetry=ag + MO Center= 2.2D-26, -3.3D-26, -6.9D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957836 5 As dyy 18 -0.701187 5 As dxx + 23 -0.256649 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.477575D-01 Symmetry=ag + MO Center= -8.1D-09, -8.1D-09, 8.3D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666427 5 As s 3 -0.411577 5 As s + 5 0.393505 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.182969D-01 Symmetry=b1u + MO Center= 2.0D-17, 2.0D-17, -8.2D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.856721 5 As pz 11 -0.332485 5 As pz + 17 -0.267139 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.182849D-01 Symmetry=b3u + MO Center= 8.0D-09, 1.7D-17, -2.0D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.856753 5 As px 9 -0.332494 5 As px + 15 -0.267100 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.182729D-01 Symmetry=b2u + MO Center= 1.7D-17, 8.0D-09, -2.0D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.856786 5 As py 10 -0.332503 5 As py + 16 -0.267062 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.695039D-01 Symmetry=ag + MO Center= 2.2D-23, 2.6D-23, -2.7D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.034449 5 As s 4 -1.753826 5 As s + 24 -0.542769 5 As dxx 27 -0.542838 5 As dyy + 29 -0.542701 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.709900D-01 Symmetry=b1u + MO Center= 9.2D-19, 9.2D-19, -7.2D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.291117 5 As pz 14 1.103991 5 As pz + 11 -0.299515 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.710255D-01 Symmetry=b3u + MO Center= 6.0D-11, 6.4D-19, -7.6D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.291125 5 As px 12 1.103966 5 As px + 9 -0.299505 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.710611D-01 Symmetry=b2u + MO Center= 6.4D-19, 6.0D-11, -7.5D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.291133 5 As py 13 1.103940 5 As py + 10 -0.299496 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.255969D-01 Symmetry=ag + MO Center= 1.6D-24, 7.4D-25, 5.5D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986442 5 As dzz 24 -0.722088 5 As dxx + 27 -0.264242 5 As dyy 23 -0.238459 5 As dzz + 18 0.174575 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.255984D-01 Symmetry=b2g + MO Center= 3.3D-37, -4.9D-35, -5.3D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768787 5 As dxz 20 -0.427601 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.256062D-01 Symmetry=b3g + MO Center= 5.9D-35, -3.0D-33, 1.6D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768787 5 As dyz 22 -0.427600 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.256140D-01 Symmetry=b1g + MO Center= -5.3D-33, 4.5D-33, 5.0D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768787 5 As dxy 19 -0.427600 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.256154D-01 Symmetry=ag + MO Center= 6.4D-25, 7.5D-25, -2.2D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986383 5 As dyy 24 -0.722120 5 As dxx + 29 -0.264375 5 As dzz 21 -0.238467 5 As dyy + 18 0.174559 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.116740D+00 Symmetry=ag + MO Center= -4.9D-25, -3.3D-24, 4.8D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.503974 5 As s 24 -1.831440 5 As dxx + 27 -1.831445 5 As dyy 29 -1.831434 5 As dzz + 4 0.730715 5 As s 3 -0.633842 5 As s + 2 0.176103 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.787937D+01 Symmetry=b2u + MO Center= -6.5D-24, 9.3D-13, -6.2D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993294 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.863907D+00 Symmetry=ag + MO Center= -3.0D-28, -3.1D-28, -3.4D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.134794 5 As s 2 -0.488585 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.967040D+00 Symmetry=b1u + MO Center= -5.4D-23, -5.4D-23, 5.0D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085617 5 As pz 8 0.433094 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.967039D+00 Symmetry=b3u + MO Center= 5.2D-13, -5.7D-23, -5.5D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085617 5 As px 6 0.433094 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.967038D+00 Symmetry=b2u + MO Center= -5.7D-23, 5.2D-13, -5.5D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085617 5 As py 7 0.433094 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.611338D+00 Symmetry=ag + MO Center= 4.4D-28, 6.9D-29, 1.8D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959741 5 As dzz 18 -0.702574 5 As dxx + 21 -0.257167 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.611338D+00 Symmetry=b2g + MO Center= -6.3D-23, 7.8D-35, -6.3D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720958 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.611337D+00 Symmetry=b3g + MO Center= 7.8D-35, -6.3D-23, -6.3D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720959 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.611336D+00 Symmetry=b1g + MO Center= -6.5D-23, -6.5D-23, 8.3D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720959 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.611336D+00 Symmetry=ag + MO Center= -4.1D-28, 2.8D-28, -1.6D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959738 5 As dyy 18 -0.702583 5 As dxx + 23 -0.257156 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.455030D-01 Symmetry=ag + MO Center= -1.4D-10, -1.4D-10, 1.5D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615610 5 As s 4 0.581284 5 As s + 3 -0.450581 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.366084D-01 Symmetry=b1u + MO Center= 4.6D-21, 4.6D-21, -1.5D-10, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.695709 5 As pz 17 -0.443231 5 As pz + 11 -0.286521 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.365929D-01 Symmetry=b3u + MO Center= 1.4D-10, 3.7D-21, -4.8D-21, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.695755 5 As px 15 -0.443184 5 As px + 9 -0.286534 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.365774D-01 Symmetry=b2u + MO Center= 3.7D-21, 1.4D-10, -4.8D-21, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.695801 5 As py 16 -0.443136 5 As py + 10 -0.286547 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.638412D-01 Symmetry=ag + MO Center= 7.1D-27, 6.0D-26, 4.5D-26, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.093040 5 As s 4 -1.765176 5 As s + 24 -0.587364 5 As dxx 27 -0.587395 5 As dyy + 29 -0.587333 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.070724D-01 Symmetry=b1u + MO Center= -2.0D-23, -2.0D-23, 1.1D-12, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.241727 5 As pz 14 1.211913 5 As pz + 11 -0.341542 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.071046D-01 Symmetry=b3u + MO Center= -1.1D-12, -1.4D-23, 1.1D-23, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.241744 5 As px 12 1.211887 5 As px + 9 -0.341531 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.071369D-01 Symmetry=b2u + MO Center= -1.4D-23, -1.1D-12, 1.1D-23, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.241761 5 As py 13 1.211860 5 As py + 10 -0.341520 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.248238D-01 Symmetry=ag + MO Center= 1.1D-26, 4.1D-27, 2.9D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986694 5 As dzz 24 -0.722277 5 As dxx + 27 -0.264350 5 As dyy 23 -0.230683 5 As dzz + 18 0.168875 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.248252D-01 Symmetry=b2g + MO Center= -1.1D-36, -5.7D-44, 7.3D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769254 5 As dxz 20 -0.413653 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.248328D-01 Symmetry=b3g + MO Center= 9.3D-38, -1.8D-36, 1.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769254 5 As dyz 22 -0.413652 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.248404D-01 Symmetry=b1g + MO Center= -2.0D-36, -2.6D-36, 8.2D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769254 5 As dxy 19 -0.413652 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.248418D-01 Symmetry=ag + MO Center= -1.7D-26, 1.5D-26, 6.1D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986653 5 As dyy 24 -0.722313 5 As dxx + 29 -0.264407 5 As dzz 21 -0.230686 5 As dyy + 18 0.168870 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.171949D+00 Symmetry=ag + MO Center= -1.9D-26, -2.4D-26, 2.7D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.422668 5 As s 24 -1.819328 5 As dxx + 27 -1.819333 5 As dyy 29 -1.819323 5 As dzz + 4 0.764449 5 As s 3 -0.613141 5 As s + 2 0.177782 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.998 0.990 0.990 0.990 0.998 0.990 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.990 0.990 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7534 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.303097 -10.110217 -3.192880 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.302884 -10.110040 -3.192844 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.303310 -10.110394 -3.192917 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.446 -0.137 8.405 + 2 2 15 17 b3g -0.446 -0.137 8.406 + 3 2 15 18 b2g -0.446 -0.137 8.406 + 4 1 18 19 b2g -0.218 0.170 10.552 + 5 1 17 19 b3g -0.218 0.170 10.552 + 6 1 16 19 b1g -0.218 0.170 10.553 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.6 + 2 12 0 0.16E-01 0.33E-01 2.9 + 3 18 3 0.14E-03 0.15E-03 2.9 + 4 21 6 0.53E-05 0.70E-08 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.683049700236 a.u. + = 3.7534 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.329691524 a.u. 8.9714 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X -0.00006 Y -0.00003 Z 0.65054 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09302 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05366 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18320 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16426 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16427 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95180 + ---------------------------------------------------------------------------- + Root 2 b3g 0.329707426 a.u. 8.9718 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X -0.65056 Y -0.00006 Z -0.00006 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09303 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05365 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16426 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13414 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13411 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16427 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95179 + ---------------------------------------------------------------------------- + Root 3 b2g 0.329723325 a.u. 8.9722 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00006 Y -0.65058 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09304 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05365 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16427 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16427 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18324 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95178 + ---------------------------------------------------------------------------- + Root 4 b2g 0.378519559 a.u. 10.3000 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.86159 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18732 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99902 + ---------------------------------------------------------------------------- + Root 5 b3g 0.378531229 a.u. 10.3004 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.86172 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18739 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99902 + ---------------------------------------------------------------------------- + Root 6 b1g 0.378542900 a.u. 10.3007 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.86186 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18745 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99903 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.683049700236 + Excitation energy = 0.329691524178 + Excited state energy = -2236.353358176058 + + + Task times cpu: 20.8s wall: 20.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1114.3 + Time prior to 1st pass: 1114.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.5969527636 -2.24D+03 2.56D-02 1.46D-01 1115.7 + 8.92D-03 1.21D-01 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2236.6194501715 -2.25D-02 8.94D-03 7.33D-03 1117.0 + 5.63D-03 5.46D-03 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -2236.6239021323 -4.45D-03 1.97D-03 1.68D-03 1118.4 + 1.77D-03 2.29D-03 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.6247598561 -8.58D-04 1.79D-04 3.78D-06 1119.7 + 8.02D-04 3.92D-05 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2236.6247703508 -1.05D-05 7.42D-05 8.94D-07 1121.1 + 5.42D-05 8.39D-07 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2236.6247706503 -2.99D-07 9.72D-06 7.77D-09 1122.5 + 1.64D-05 6.05D-09 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2236.6247706974 -4.71D-08 6.67D-07 4.30D-11 1123.9 + 1.87D-06 9.85D-11 + + + Total DFT energy = -2236.624770697380 + One electron energy = -3112.500253808631 + Coulomb energy = 960.065254008890 + Exchange-Corr. energy = -84.189770897639 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021081 + + Total iterative time = 9.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.788481D+01 Symmetry=b2u + MO Center= -1.1D-28, 8.1D-16, 7.3D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993284 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.868186D+00 Symmetry=ag + MO Center= 3.9D-11, 3.9D-11, 2.0D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136540 5 As s 2 -0.488226 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.973151D+00 Symmetry=b1u + MO Center= -3.0D-21, -3.0D-21, -3.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084845 5 As pz 8 0.432871 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.973150D+00 Symmetry=b3u + MO Center= -2.2D-11, 4.7D-22, -2.0D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084845 5 As px 6 0.432871 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.973149D+00 Symmetry=b2u + MO Center= 4.7D-22, -2.2D-11, -2.0D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084845 5 As py 7 0.432871 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.623521D+00 Symmetry=ag + MO Center= -7.0D-26, -2.5D-26, -9.0D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957747 5 As dzz 18 -0.701116 5 As dxx + 21 -0.256630 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.623521D+00 Symmetry=b2g + MO Center= 8.4D-21, 1.3D-31, -9.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717383 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.623520D+00 Symmetry=b3g + MO Center= 1.3D-31, 8.4D-21, -8.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717383 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.623519D+00 Symmetry=b1g + MO Center= 3.2D-22, 3.2D-22, -1.2D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717383 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.623519D+00 Symmetry=ag + MO Center= -1.9D-26, 2.8D-26, 6.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957745 5 As dyy 18 -0.701121 5 As dxx + 23 -0.256624 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.532428D-01 Symmetry=ag + MO Center= 1.5D-25, 1.5D-25, -1.5D-25, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671383 5 As s 3 -0.411620 5 As s + 5 0.387017 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.227036D-01 Symmetry=b1u + MO Center= 1.1D-18, 1.1D-18, 4.8D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.859378 5 As pz 11 -0.333356 5 As pz + 17 -0.264027 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.226917D-01 Symmetry=b3u + MO Center= -4.7D-11, 9.4D-19, -1.1D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.859410 5 As px 9 -0.333365 5 As px + 15 -0.263989 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.226797D-01 Symmetry=b2u + MO Center= 9.4D-19, -4.7D-11, -1.1D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.859443 5 As py 10 -0.333373 5 As py + 16 -0.263952 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.628864D-01 Symmetry=b1u + MO Center= 1.2D-19, 1.2D-19, -3.6D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.291757 5 As pz 14 1.101925 5 As pz + 11 -0.298821 5 As pz + + Vector 20 Occ=0.000000D+00 E= 1.629215D-01 Symmetry=b3u + MO Center= 3.0D-11, 8.8D-20, -1.0D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.291765 5 As px 12 1.101900 5 As px + 9 -0.298811 5 As px + + Vector 21 Occ=0.000000D+00 E= 1.629566D-01 Symmetry=b2u + MO Center= 8.7D-20, 3.0D-11, -1.0D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.291773 5 As py 13 1.101874 5 As py + 10 -0.298801 5 As py + + Vector 22 Occ=0.000000D+00 E= 1.677025D-01 Symmetry=ag + MO Center= 6.4D-25, 1.5D-25, -2.9D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.036971 5 As s 4 -1.751115 5 As s + 24 -0.543599 5 As dxx 27 -0.543669 5 As dyy + 29 -0.543530 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.216428D-01 Symmetry=ag + MO Center= 3.9D-27, 3.0D-27, -6.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986429 5 As dzz 24 -0.722077 5 As dxx + 27 -0.264237 5 As dyy 23 -0.238823 5 As dzz + 18 0.174842 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.216442D-01 Symmetry=b2g + MO Center= -3.9D-34, 1.3D-36, 1.9D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768762 5 As dxz 20 -0.428255 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.216521D-01 Symmetry=b3g + MO Center= -9.7D-38, -7.5D-34, 1.0D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768762 5 As dyz 22 -0.428254 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.216600D-01 Symmetry=b1g + MO Center= 9.1D-35, -1.9D-34, 1.0D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768762 5 As dxy 19 -0.428254 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.216615D-01 Symmetry=ag + MO Center= -6.0D-26, 2.9D-26, 2.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986368 5 As dyy 24 -0.722111 5 As dxx + 29 -0.264373 5 As dzz 21 -0.238832 5 As dyy + 18 0.174826 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.109711D+00 Symmetry=ag + MO Center= 1.3D-25, -7.3D-25, 8.5D-27, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.502990 5 As s 24 -1.831385 5 As dxx + 27 -1.831390 5 As dyy 29 -1.831379 5 As dzz + 4 0.731225 5 As s 3 -0.633115 5 As s + 2 0.176221 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.787973D+01 Symmetry=b2u + MO Center= -8.5D-24, 1.2D-12, -8.3D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993286 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.864739D+00 Symmetry=ag + MO Center= 3.8D-11, 3.8D-11, 7.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135260 5 As s 2 -0.488517 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.968791D+00 Symmetry=b1u + MO Center= -1.9D-21, -2.0D-21, -6.1D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085548 5 As pz 8 0.433090 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.968790D+00 Symmetry=b3u + MO Center= -4.3D-11, -3.9D-21, -1.4D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085548 5 As px 6 0.433090 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.968789D+00 Symmetry=b2u + MO Center= -3.9D-21, -4.4D-11, -1.4D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085548 5 As py 7 0.433091 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.613814D+00 Symmetry=ag + MO Center= 5.7D-27, -2.6D-27, 1.4D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959661 5 As dzz 18 -0.702516 5 As dxx + 21 -0.257146 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.613814D+00 Symmetry=b2g + MO Center= -4.5D-21, -2.0D-32, 2.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720815 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.613813D+00 Symmetry=b3g + MO Center= -2.0D-32, -4.5D-21, 2.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720815 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.613812D+00 Symmetry=b1g + MO Center= 3.8D-21, 3.9D-21, 1.6D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720815 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.613811D+00 Symmetry=ag + MO Center= -3.2D-27, -3.5D-28, 1.0D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959659 5 As dyy 18 -0.702524 5 As dxx + 23 -0.257134 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.540332D-01 Symmetry=ag + MO Center= -1.6D-10, -1.6D-10, 1.6D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.654849 5 As s 4 0.556037 5 As s + 3 -0.454422 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.496094D-01 Symmetry=b1u + MO Center= 5.1D-19, 5.1D-19, -1.9D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.681754 5 As pz 17 -0.457453 5 As pz + 11 -0.282695 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.495942D-01 Symmetry=b3u + MO Center= 1.8D-10, 3.8D-19, -3.9D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.681800 5 As px 15 -0.457406 5 As px + 9 -0.282708 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.495790D-01 Symmetry=b2u + MO Center= 3.8D-19, 1.8D-10, -3.9D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.681846 5 As py 16 -0.457360 5 As py + 10 -0.282721 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.406484D-01 Symmetry=ag + MO Center= -1.0D-25, -1.0D-25, 1.2D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.082802 5 As s 4 -1.774585 5 As s + 24 -0.585656 5 As dxx 27 -0.585685 5 As dyy + 29 -0.585628 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.042663D-01 Symmetry=b1u + MO Center= -4.4D-21, -4.3D-21, 1.4D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.236559 5 As pz 14 1.219819 5 As pz + 11 -0.344930 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.042981D-01 Symmetry=b3u + MO Center= -1.8D-11, -5.7D-21, 5.8D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.236576 5 As px 12 1.219793 5 As px + 9 -0.344919 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.043299D-01 Symmetry=b2u + MO Center= -5.7D-21, -1.8D-11, 5.8D-21, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.236593 5 As py 13 1.219768 5 As py + 10 -0.344908 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.127017D-01 Symmetry=ag + MO Center= 1.5D-26, 4.0D-27, -1.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986682 5 As dzz 24 -0.722272 5 As dxx + 27 -0.264352 5 As dyy 23 -0.231016 5 As dzz + 18 0.169118 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.127030D-01 Symmetry=b2g + MO Center= -2.3D-34, 4.7D-37, 1.9D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769237 5 As dxz 20 -0.414248 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.127099D-01 Symmetry=b3g + MO Center= 2.6D-37, -1.4D-34, 3.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769237 5 As dyz 22 -0.414248 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.127168D-01 Symmetry=b1g + MO Center= -2.1D-36, -1.4D-34, 2.3D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769237 5 As dxy 19 -0.414247 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.127181D-01 Symmetry=ag + MO Center= -3.3D-27, -8.0D-26, -6.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986645 5 As dyy 24 -0.722304 5 As dxx + 29 -0.264399 5 As dzz 21 -0.231018 5 As dyy + 18 0.169114 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.164357D+00 Symmetry=ag + MO Center= 4.7D-26, -1.8D-26, 6.7D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.423798 5 As s 24 -1.819536 5 As dxx + 27 -1.819540 5 As dyy 29 -1.819532 5 As dzz + 4 0.764420 5 As s 3 -0.613283 5 As s + 2 0.177926 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 0.998 0.988 0.988 0.988 0.988 0.988 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.988 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7553 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.305372 -10.075631 -3.229741 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.305163 -10.075457 -3.229706 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.305581 -10.075805 -3.229776 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.454 -0.150 8.284 + 2 2 15 17 b3g -0.454 -0.150 8.284 + 3 2 15 18 b2g -0.454 -0.150 8.285 + 4 1 18 19 b3u -0.223 0.163 10.492 + 5 1 17 19 b2u -0.223 0.163 10.492 + 6 1 16 19 au -0.223 0.163 10.492 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.6 + 2 12 0 0.28E-01 0.34E-01 2.9 + 3 18 0 0.47E-02 0.99E-03 2.9 + 4 24 5 0.33E-03 0.12E-04 2.9 + 5 25 6 0.76E-04 0.10E-06 1.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.624770697380 a.u. + = 3.7553 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.344402591 a.u. 9.3717 eV + = 3.7613 + ---------------------------------------------------------------------------- + Transition Moments X -0.00015 Y -0.00007 Z 0.66238 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10074 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.05373 + Occ. 16 alpha b1u --- Virt. 22 alpha ag 0.05131 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18750 + Occ. 16 alpha b1u --- Virt. 27 alpha ag 0.05024 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16812 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16813 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94869 + ---------------------------------------------------------------------------- + Root 2 b3g 0.344419181 a.u. 9.3721 eV + = 3.7613 + ---------------------------------------------------------------------------- + Transition Moments X -0.66242 Y -0.00013 Z -0.00015 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10075 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.05372 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16812 + Occ. 17 alpha b3u --- Virt. 22 alpha ag -0.05144 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13729 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13726 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16813 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.94868 + ---------------------------------------------------------------------------- + Root 3 b2g 0.344435767 a.u. 9.3726 eV + = 3.7613 + ---------------------------------------------------------------------------- + Transition Moments X -0.00013 Y 0.66246 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.10077 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u -0.05372 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16813 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16813 + Occ. 18 alpha b2u --- Virt. 22 alpha ag 0.05156 + Occ. 18 alpha b2u --- Virt. 23 alpha ag 0.05025 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18754 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94867 + ---------------------------------------------------------------------------- + Root 4 b2u 0.378722561 a.u. 10.3056 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00224 XY 0.00000 XZ 1.73413 + Transition Moments YY -0.00222 YZ -0.00004 ZZ 0.00446 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 20 alpha b3u 0.70459 + Occ. 17 alpha b3u --- Virt. 19 alpha b1u 0.70942 + ---------------------------------------------------------------------------- + Root 5 au 0.378722603 a.u. 10.3056 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -1.00472 XY 0.00000 XZ -0.00386 + Transition Moments YY -0.99568 YZ 0.00001 ZZ 2.00336 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 19 alpha b1u 0.81653 + Occ. 17 alpha b3u --- Virt. 20 alpha b3u -0.40987 + Occ. 18 alpha b2u --- Virt. 21 alpha b2u -0.40620 + ---------------------------------------------------------------------------- + Root 6 b3u 0.378734137 a.u. 10.3059 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00004 + Transition Moments YY 0.00001 YZ 1.73405 ZZ -0.00002 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 21 alpha b2u 0.70216 + Occ. 18 alpha b2u --- Virt. 19 alpha b1u 0.71183 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.624770697380 + Excitation energy = 0.344402590645 + Excited state energy = -2236.280368106735 + + + Task times cpu: 23.2s wall: 23.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1137.5 + Time prior to 1st pass: 1137.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.4714472340 -2.24D+03 2.56D-02 1.48D-01 1138.8 + 8.13D-03 1.23D-01 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2236.4939961624 -2.25D-02 8.66D-03 7.15D-03 1140.2 + 5.54D-03 5.33D-03 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.4988342483 -4.84D-03 1.79D-03 1.56D-03 1141.6 + 1.66D-03 2.05D-03 + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.4995773178 -7.43D-04 2.23D-04 4.65D-06 1142.9 + 7.41D-04 3.80D-05 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2236.4995882665 -1.09D-05 7.29D-05 9.22D-07 1144.3 + 6.61D-05 8.56D-07 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2236.4995885831 -3.17D-07 1.17D-05 1.05D-08 1145.7 + 2.17D-05 1.22D-08 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2236.4995886443 -6.12D-08 2.62D-07 5.71D-12 1147.1 + 6.29D-07 1.08D-11 + + + Total DFT energy = -2236.499588644260 + One electron energy = -3112.522828529225 + Coulomb energy = 960.087559435125 + Exchange-Corr. energy = -84.064319550161 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000020951 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.787487D+01 Symmetry=b2u + MO Center= -9.7D-28, 2.2D-14, -5.4D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993264 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.867288D+00 Symmetry=ag + MO Center= -4.0D-30, -5.0D-30, -2.6D-30, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137255 5 As s 2 -0.488161 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.971850D+00 Symmetry=b1u + MO Center= -1.5D-27, -1.5D-27, 2.1D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084819 5 As pz 8 0.432904 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.971849D+00 Symmetry=b3u + MO Center= 2.8D-15, -1.6D-27, -1.4D-27, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084819 5 As px 6 0.432904 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.971848D+00 Symmetry=b2u + MO Center= -1.6D-27, 2.8D-15, -1.4D-27, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084819 5 As py 7 0.432904 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.622127D+00 Symmetry=ag + MO Center= -8.5D-31, 2.4D-31, -1.3D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957721 5 As dzz 18 -0.701097 5 As dxx + 21 -0.256623 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.622127D+00 Symmetry=b2g + MO Center= -1.4D-27, 1.2D-41, -2.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717337 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.622127D+00 Symmetry=b3g + MO Center= 1.2D-41, -1.4D-27, -2.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717337 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.622126D+00 Symmetry=b1g + MO Center= -2.1D-27, -2.1D-27, 1.2D-41, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717337 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.622126D+00 Symmetry=ag + MO Center= 1.2D-30, -5.6D-31, 5.6D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957719 5 As dyy 18 -0.701102 5 As dxx + 23 -0.256617 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.526958D-01 Symmetry=ag + MO Center= -8.0D-11, -8.0D-11, 8.3D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.670085 5 As s 3 -0.412167 5 As s + 5 0.388673 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.223149D-01 Symmetry=b1u + MO Center= 1.8D-21, 1.8D-21, -8.3D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.859392 5 As pz 11 -0.333406 5 As pz + 17 -0.264011 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.223029D-01 Symmetry=b3u + MO Center= 8.0D-11, 1.5D-21, -1.8D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.859424 5 As px 9 -0.333415 5 As px + 15 -0.263973 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.222909D-01 Symmetry=b2u + MO Center= 1.5D-21, 8.0D-11, -1.8D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.859457 5 As py 10 -0.333424 5 As py + 16 -0.263935 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.655413D-01 Symmetry=b1u + MO Center= 7.4D-23, 7.4D-23, -3.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.291760 5 As pz 14 1.101914 5 As pz + 11 -0.298856 5 As pz + + Vector 20 Occ=0.000000D+00 E= 1.655767D-01 Symmetry=b3u + MO Center= 2.7D-13, 5.1D-23, -6.1D-23, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.291768 5 As px 12 1.101889 5 As px + 9 -0.298846 5 As px + + Vector 21 Occ=0.000000D+00 E= 1.656120D-01 Symmetry=b2u + MO Center= 5.1D-23, 2.7D-13, -6.1D-23, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.291776 5 As py 13 1.101864 5 As py + 10 -0.298837 5 As py + + Vector 22 Occ=0.000000D+00 E= 1.672846D-01 Symmetry=ag + MO Center= -4.1D-26, -4.4D-26, 6.4D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.035278 5 As s 4 -1.752007 5 As s + 24 -0.542825 5 As dxx 27 -0.542894 5 As dyy + 29 -0.542756 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.219839D-01 Symmetry=ag + MO Center= -5.6D-27, 2.0D-28, 8.3D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986425 5 As dzz 24 -0.722075 5 As dxx + 27 -0.264236 5 As dyy 23 -0.238928 5 As dzz + 18 0.174918 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.219853D-01 Symmetry=b2g + MO Center= 1.8D-37, -6.5D-39, -5.5D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768755 5 As dxz 20 -0.428441 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.219932D-01 Symmetry=b3g + MO Center= -6.4D-39, 1.1D-36, -7.3D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768755 5 As dyz 22 -0.428441 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.220011D-01 Symmetry=b1g + MO Center= 8.7D-37, 7.8D-37, 6.2D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768755 5 As dxy 19 -0.428440 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.220025D-01 Symmetry=ag + MO Center= 3.1D-27, 1.2D-27, -2.2D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986365 5 As dyy 24 -0.722108 5 As dxx + 29 -0.264371 5 As dzz 21 -0.238936 5 As dyy + 18 0.174902 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.111220D+00 Symmetry=ag + MO Center= -1.3D-26, -3.3D-26, -4.8D-27, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.503909 5 As s 24 -1.831387 5 As dxx + 27 -1.831393 5 As dyy 29 -1.831382 5 As dzz + 4 0.730102 5 As s 3 -0.634409 5 As s + 2 0.176059 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.786984D+01 Symmetry=b2u + MO Center= -1.7D-23, 2.4D-12, -1.5D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993266 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.863686D+00 Symmetry=ag + MO Center= 1.3D-13, 1.3D-13, 1.0D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136020 5 As s 2 -0.488443 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.967347D+00 Symmetry=b1u + MO Center= -4.9D-23, -4.9D-23, -4.2D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085506 5 As pz 8 0.433119 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.967346D+00 Symmetry=b3u + MO Center= 3.5D-13, -5.7D-23, -5.4D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085506 5 As px 6 0.433119 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.967345D+00 Symmetry=b2u + MO Center= -5.7D-23, 3.5D-13, -5.4D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085506 5 As py 7 0.433119 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.612434D+00 Symmetry=ag + MO Center= -2.9D-28, -3.1D-29, 2.1D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959590 5 As dzz 18 -0.702463 5 As dxx + 21 -0.257127 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.612434D+00 Symmetry=b2g + MO Center= -6.0D-23, 8.7D-35, -5.9D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720686 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.612433D+00 Symmetry=b3g + MO Center= 8.7D-35, -6.0D-23, -5.9D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720686 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.612432D+00 Symmetry=b1g + MO Center= -6.3D-23, -6.3D-23, 9.9D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720687 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.612432D+00 Symmetry=ag + MO Center= -2.3D-28, 1.3D-28, 6.5D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959587 5 As dyy 18 -0.702472 5 As dxx + 23 -0.257115 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.555010D-01 Symmetry=ag + MO Center= -2.0D-10, -2.0D-10, 2.1D-10, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636468 5 As s 4 0.567519 5 As s + 3 -0.451038 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.492503D-01 Symmetry=b1u + MO Center= 6.8D-21, 6.8D-21, -2.1D-10, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.687300 5 As pz 17 -0.451819 5 As pz + 11 -0.284339 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.492350D-01 Symmetry=b3u + MO Center= 2.0D-10, 5.3D-21, -6.7D-21, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.687346 5 As px 15 -0.451772 5 As px + 9 -0.284352 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.492197D-01 Symmetry=b2u + MO Center= 5.3D-21, 2.0D-10, -6.7D-21, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.687393 5 As py 16 -0.451724 5 As py + 10 -0.284365 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.435603D-01 Symmetry=ag + MO Center= -3.7D-09, -3.7D-09, 4.0D-09, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.106376 5 As s 4 -1.765170 5 As s + 24 -0.596690 5 As dxx 27 -0.596719 5 As dyy + 29 -0.596660 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.996923D-01 Symmetry=b1u + MO Center= -2.0D-20, -2.0D-20, -4.0D-09, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.238629 5 As pz 14 1.216703 5 As pz + 11 -0.343708 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.997244D-01 Symmetry=b3u + MO Center= 3.7D-09, -1.6D-20, 1.8D-20, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.238646 5 As px 12 1.216677 5 As px + 9 -0.343697 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.997564D-01 Symmetry=b2u + MO Center= -1.6D-20, 3.7D-09, 1.8D-20, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.238663 5 As py 13 1.216651 5 As py + 10 -0.343686 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.127589D-01 Symmetry=ag + MO Center= 1.2D-26, 4.0D-27, -2.7D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986674 5 As dzz 24 -0.722264 5 As dxx + 27 -0.264347 5 As dyy 23 -0.231313 5 As dzz + 18 0.169337 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.127602D-01 Symmetry=b2g + MO Center= 1.8D-34, 3.9D-36, 1.7D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769221 5 As dxz 20 -0.414783 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.127674D-01 Symmetry=b3g + MO Center= 2.9D-38, 1.8D-34, 5.5D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769221 5 As dyz 22 -0.414782 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.127746D-01 Symmetry=b1g + MO Center= -2.2D-34, -1.6D-34, 1.3D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769221 5 As dxy 19 -0.414782 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.127759D-01 Symmetry=ag + MO Center= -2.8D-26, 4.5D-26, 8.8D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986635 5 As dyy 24 -0.722299 5 As dxx + 29 -0.264400 5 As dzz 21 -0.231316 5 As dyy + 18 0.169332 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.160010D+00 Symmetry=ag + MO Center= 2.4D-24, -6.8D-24, 2.8D-24, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.406825 5 As s 24 -1.816208 5 As dxx + 27 -1.816212 5 As dyy 29 -1.816203 5 As dzz + 4 0.773983 5 As s 3 -0.613364 5 As s + 2 0.178684 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 0.998 0.989 0.989 0.989 0.989 0.989 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.989 0.998 1.000 1.000 1.000 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.291347 -10.077069 -3.214278 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.291137 -10.076894 -3.214243 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.291557 -10.077243 -3.214314 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.456 -0.149 8.334 + 2 2 15 17 b3g -0.456 -0.149 8.334 + 3 2 15 18 b2g -0.456 -0.149 8.334 + 4 1 18 19 b3u -0.222 0.166 10.553 + 5 1 17 19 b2u -0.222 0.166 10.554 + 6 1 16 19 au -0.222 0.166 10.554 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.6 + 2 12 0 0.25E-01 0.33E-01 2.9 + 3 18 0 0.36E-02 0.81E-03 2.9 + 4 24 5 0.22E-03 0.11E-04 2.9 + 5 25 6 0.92E-04 0.61E-07 1.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.499588644260 a.u. + = 3.7544 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.340618072 a.u. 9.2687 eV + = 3.7595 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.65828 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09840 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u 0.05329 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18538 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16622 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16623 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95025 + ---------------------------------------------------------------------------- + Root 2 b3g 0.340634205 a.u. 9.2691 eV + = 3.7595 + ---------------------------------------------------------------------------- + Transition Moments X -0.65831 Y -0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09841 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u 0.05329 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16622 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13573 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13571 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16623 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95024 + ---------------------------------------------------------------------------- + Root 3 b2g 0.340650334 a.u. 9.2696 eV + = 3.7595 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y -0.65834 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09843 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.05328 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16623 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16623 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18542 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.95023 + ---------------------------------------------------------------------------- + Root 4 b2u 0.379518845 a.u. 10.3272 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00222 XY 0.00000 XZ -1.73382 + Transition Moments YY 0.00220 YZ 0.00003 ZZ -0.00443 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 20 alpha b3u -0.70501 + Occ. 17 alpha b3u --- Virt. 19 alpha b1u -0.70900 + ---------------------------------------------------------------------------- + Root 5 au 0.379518879 a.u. 10.3272 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -1.00355 XY 0.00000 XZ -0.00383 + Transition Moments YY -0.99638 YZ 0.00001 ZZ 2.00305 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 19 alpha b1u 0.81654 + Occ. 17 alpha b3u --- Virt. 20 alpha b3u -0.40949 + Occ. 18 alpha b2u --- Virt. 21 alpha b2u -0.40657 + ---------------------------------------------------------------------------- + Root 6 b3u 0.379530662 a.u. 10.3276 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00001 XY 0.00000 XZ -0.00003 + Transition Moments YY -0.00001 YZ -1.73375 ZZ 0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 21 alpha b2u -0.70301 + Occ. 18 alpha b2u --- Virt. 19 alpha b1u -0.71099 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.499588644260 + Excitation energy = 0.340618072165 + Excited state energy = -2236.158970572095 + + + Task times cpu: 23.2s wall: 23.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1160.6 + Time prior to 1st pass: 1160.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.5426583267 -2.24D+03 2.54D-02 1.58D-01 1162.0 + 1.97D-02 1.41D-01 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2236.5674403984 -2.48D-02 8.73D-03 7.19D-03 1163.3 + 4.49D-03 3.67D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.5695139841 -2.07D-03 1.75D-03 1.38D-03 1164.7 + 1.74D-03 1.72D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.5701580499 -6.44D-04 1.72D-04 2.08D-06 1166.1 + 1.43D-03 5.36D-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2236.5701711498 -1.31D-05 6.20D-05 1.83D-06 1167.5 + 4.49D-04 8.18D-06 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + Resetting Diis + d= 0,ls=0.0,diis 6 -2236.5701749120 -3.76D-06 7.68D-06 1.75D-08 1168.8 + 8.96D-05 3.33D-07 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2236.5701751151 -2.03D-07 5.81D-07 1.29D-10 1170.2 + 5.89D-06 9.25D-10 + + + Total DFT energy = -2236.570175115069 + One electron energy = -3112.610040499523 + Coulomb energy = 960.180793312007 + Exchange-Corr. energy = -84.140927927553 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021210 + + Total iterative time = 9.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.787335D+01 Symmetry=b2u + MO Center= -1.8D-25, 4.7D-14, -1.8D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993280 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.866096D+00 Symmetry=ag + MO Center= 4.5D-11, 4.5D-11, 1.6D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137356 5 As s 2 -0.488119 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.972941D+00 Symmetry=b1u + MO Center= -2.4D-21, -2.4D-21, -2.6D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084754 5 As pz 8 0.432850 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.972940D+00 Symmetry=b3u + MO Center= -3.0D-11, 3.7D-22, -2.7D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084754 5 As px 6 0.432850 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.972939D+00 Symmetry=b2u + MO Center= 3.7D-22, -3.0D-11, -2.7D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084754 5 As py 7 0.432850 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.622222D+00 Symmetry=ag + MO Center= -3.4D-26, -1.1D-26, -3.3D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957648 5 As dzz 18 -0.701045 5 As dxx + 21 -0.256602 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.622222D+00 Symmetry=b2g + MO Center= 7.2D-21, 1.2D-31, -8.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717206 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.622221D+00 Symmetry=b3g + MO Center= 1.2D-31, 7.2D-21, -8.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717206 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.622220D+00 Symmetry=b1g + MO Center= -4.4D-22, -4.4D-22, -2.9D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717206 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.622220D+00 Symmetry=ag + MO Center= -2.8D-26, 3.8D-26, 6.6D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957647 5 As dyy 18 -0.701048 5 As dxx + 23 -0.256599 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.543575D-01 Symmetry=ag + MO Center= -6.5D-09, -6.5D-09, 6.5D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.666594 5 As s 3 -0.413767 5 As s + 5 0.396753 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.246358D-01 Symmetry=b1u + MO Center= 1.2D-17, 1.2D-17, -6.5D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.857967 5 As pz 11 -0.333141 5 As pz + 17 -0.265681 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.246239D-01 Symmetry=b3u + MO Center= 6.5D-09, 1.0D-17, -1.2D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.857999 5 As px 9 -0.333149 5 As px + 15 -0.265643 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.246120D-01 Symmetry=b2u + MO Center= 1.0D-17, 6.5D-09, -1.2D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.858032 5 As py 10 -0.333158 5 As py + 16 -0.265605 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.617464D-01 Symmetry=ag + MO Center= 2.7D-24, 1.9D-24, 4.9D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.026842 5 As s 4 -1.755947 5 As s + 24 -0.538720 5 As dxx 27 -0.538787 5 As dyy + 29 -0.538654 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.680301D-01 Symmetry=b1u + MO Center= 6.6D-19, 6.6D-19, -7.1D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.291418 5 As pz 14 1.103025 5 As pz + 11 -0.299391 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.680656D-01 Symmetry=b3u + MO Center= 5.8D-11, 4.5D-19, -5.4D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.291426 5 As px 12 1.103000 5 As px + 9 -0.299381 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.681011D-01 Symmetry=b2u + MO Center= 4.5D-19, 5.8D-11, -5.4D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.291434 5 As py 13 1.102975 5 As py + 10 -0.299371 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.201901D-01 Symmetry=ag + MO Center= -2.1D-25, -2.1D-25, -9.6D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986412 5 As dzz 24 -0.722068 5 As dxx + 27 -0.264235 5 As dyy 23 -0.239220 5 As dzz + 18 0.175132 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.201915D-01 Symmetry=b2g + MO Center= 5.5D-35, -8.4D-35, -6.8D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768735 5 As dxz 20 -0.428965 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.201992D-01 Symmetry=b3g + MO Center= 6.5D-35, 8.4D-34, 4.4D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768735 5 As dyz 22 -0.428965 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.202069D-01 Symmetry=b1g + MO Center= -5.9D-33, -4.4D-36, 7.8D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768735 5 As dxy 19 -0.428964 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.202083D-01 Symmetry=ag + MO Center= 2.2D-26, -6.3D-26, -8.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986355 5 As dyy 24 -0.722098 5 As dxx + 29 -0.264366 5 As dzz 21 -0.239228 5 As dyy + 18 0.175116 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.113190D+00 Symmetry=ag + MO Center= 2.6D-24, 1.9D-24, -3.7D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.509240 5 As s 24 -1.832077 5 As dxx + 27 -1.832083 5 As dyy 29 -1.832072 5 As dzz + 4 0.725274 5 As s 3 -0.637048 5 As s + 2 0.175569 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.786862D+01 Symmetry=b2u + MO Center= -6.6D-25, 1.0D-13, -6.6D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993282 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.861916D+00 Symmetry=ag + MO Center= 3.9D-11, 3.9D-11, 7.1D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136429 5 As s 2 -0.488399 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.967825D+00 Symmetry=b1u + MO Center= -4.7D-22, -4.7D-22, -4.9D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085464 5 As pz 8 0.433072 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.967824D+00 Symmetry=b3u + MO Center= -4.8D-11, -5.1D-21, -4.6D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085465 5 As px 6 0.433072 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.967823D+00 Symmetry=b2u + MO Center= -5.1D-21, -4.8D-11, -4.6D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085465 5 As py 7 0.433072 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.611985D+00 Symmetry=ag + MO Center= 4.2D-27, 5.1D-28, 4.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959659 5 As dzz 18 -0.702514 5 As dxx + 21 -0.257145 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.611985D+00 Symmetry=b2g + MO Center= -3.9D-21, -1.5D-32, 2.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720810 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.611984D+00 Symmetry=b3g + MO Center= -1.5D-32, -3.9D-21, 2.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720811 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.611983D+00 Symmetry=b1g + MO Center= 6.7D-21, 6.7D-21, 2.5D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720811 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.611983D+00 Symmetry=ag + MO Center= 8.5D-27, -2.8D-27, 7.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959656 5 As dyy 18 -0.702522 5 As dxx + 23 -0.257134 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.438591D-01 Symmetry=ag + MO Center= -6.2D-10, -6.2D-10, 6.7D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.732119 5 As s 4 0.577032 5 As s + 3 -0.454195 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.433538D-01 Symmetry=b1u + MO Center= 1.1D-18, 1.1D-18, -7.6D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.568640 5 As pz 17 -0.567413 5 As pz + 11 -0.250502 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.433349D-01 Symmetry=b3u + MO Center= 6.9D-10, 8.6D-19, -9.1D-19, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.568702 5 As px 15 -0.567355 5 As px + 9 -0.250520 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.433159D-01 Symmetry=b2u + MO Center= 8.6D-19, 6.9D-10, -9.1D-19, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.568764 5 As py 16 -0.567296 5 As py + 10 -0.250538 5 As py + + Vector 19 Occ=0.000000D+00 E= 9.111750D-02 Symmetry=ag + MO Center= 9.3D-25, 7.9D-25, -4.6D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.289465 5 As s 4 -1.712887 5 As s + 24 -0.699776 5 As dxx 27 -0.699794 5 As dyy + 29 -0.699758 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.543965D-01 Symmetry=b1u + MO Center= -4.1D-20, -4.1D-20, 6.0D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.276479 5 As pz 17 1.190119 5 As pz + 11 -0.369220 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.544277D-01 Symmetry=b3u + MO Center= -6.0D-11, -4.8D-20, 5.0D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.276451 5 As px 15 1.190147 5 As px + 9 -0.369208 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.544589D-01 Symmetry=b2u + MO Center= -4.8D-20, -6.0D-11, 5.0D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.276423 5 As py 16 1.190175 5 As py + 10 -0.369195 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.493029D-01 Symmetry=ag + MO Center= 3.6D-26, -5.7D-27, 1.4D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986687 5 As dzz 24 -0.722263 5 As dxx + 27 -0.264355 5 As dyy 23 -0.231027 5 As dzz + 18 0.169125 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.493044D-01 Symmetry=b2g + MO Center= -5.3D-35, 1.6D-36, -4.5D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769236 5 As dxz 20 -0.414268 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.493128D-01 Symmetry=b3g + MO Center= -1.6D-36, -2.8D-34, -4.6D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769236 5 As dyz 22 -0.414267 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.493211D-01 Symmetry=b1g + MO Center= 3.7D-34, 2.7D-34, 4.0D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769236 5 As dxy 19 -0.414267 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.493226D-01 Symmetry=ag + MO Center= -1.6D-25, 8.1D-26, 2.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986640 5 As dyy 24 -0.722312 5 As dxx + 29 -0.264396 5 As dzz 21 -0.231028 5 As dyy + 18 0.169123 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.157309D+00 Symmetry=ag + MO Center= -3.7D-25, -5.2D-25, 3.1D-25, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.217531 5 As s 24 -1.779762 5 As dxx + 27 -1.779770 5 As dyy 29 -1.779754 5 As dzz + 4 0.858212 5 As s 3 -0.595062 5 As s + 2 0.183539 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.997 0.971 0.971 0.971 0.994 0.971 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.971 0.971 1.000 1.000 1.000 1.000 1.000 0.996 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.324081 -10.097607 -3.226475 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.323868 -10.097433 -3.226436 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.324294 -10.097781 -3.226514 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.444 -0.143 8.177 + 2 2 15 17 b3g -0.444 -0.143 8.178 + 3 2 15 18 b2g -0.444 -0.143 8.178 + 4 1 18 19 b2g -0.225 0.162 10.513 + 5 1 17 19 b3g -0.225 0.162 10.514 + 6 1 16 19 b1g -0.225 0.162 10.514 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.6 + 2 12 0 0.30E-01 0.37E-01 2.9 + 3 18 3 0.21E-02 0.23E-02 2.9 + 4 21 6 0.41E-04 0.23E-05 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.570175115069 a.u. + = 3.7562 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.321142877 a.u. 8.7387 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.00044 Y -0.00022 Z -0.65694 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.09240 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.05693 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.18764 + Occ. 16 alpha b1u --- Virt. 27 alpha ag -0.05028 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.16825 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.16825 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.93332 + Occ. 15 beta ag --- Virt. 20 beta b1u -0.16957 + ---------------------------------------------------------------------------- + Root 2 b3g 0.321157961 a.u. 8.7392 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.65695 Y 0.00038 Z 0.00044 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.09240 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05692 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16825 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13739 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13736 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16825 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.93331 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.16957 + ---------------------------------------------------------------------------- + Root 3 b2g 0.321173041 a.u. 8.7396 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.00038 Y -0.65696 Z 0.00022 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.09241 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05692 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16825 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16825 + Occ. 18 alpha b2u --- Virt. 23 alpha ag -0.05029 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18767 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.93331 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.16956 + ---------------------------------------------------------------------------- + Root 4 b2g 0.378265500 a.u. 10.2931 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y -0.85248 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18326 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99864 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.05019 + ---------------------------------------------------------------------------- + Root 5 b3g 0.378276877 a.u. 10.2934 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X -0.85261 Y -0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18333 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99864 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.05012 + ---------------------------------------------------------------------------- + Root 6 b1g 0.378288256 a.u. 10.2938 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.85274 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18339 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99864 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.05005 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.570175115069 + Excitation energy = 0.321142877252 + Excited state energy = -2236.249032237817 + + + Task times cpu: 20.8s wall: 20.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1181.5 + Time prior to 1st pass: 1181.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2236.5565734365 -2.24D+03 2.53D-02 1.51D-01 1182.8 + 2.86D-02 1.39D-01 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2236.5818005729 -2.52D-02 8.84D-03 7.00D-03 1184.2 + 1.37D-02 5.51D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2236.5828439754 -1.04D-03 1.74D-03 1.05D-03 1185.5 + 4.31D-03 1.79D-03 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2236.5835397469 -6.96D-04 1.69D-04 4.00D-06 1186.9 + 8.46D-04 4.62D-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2236.5835492616 -9.51D-06 1.58D-05 1.98D-07 1188.3 + 1.24D-04 5.94D-07 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2236.5835493131 -5.16D-08 6.99D-06 1.06D-08 1189.7 + 4.30D-05 9.30D-08 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2236.5835493909 -7.78D-08 1.24D-06 3.03D-10 1191.1 + 1.89D-06 3.71D-10 + + + Total DFT energy = -2236.583549390887 + One electron energy = -3112.562656030464 + Coulomb energy = 960.134879593169 + Exchange-Corr. energy = -84.155772953591 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021410 + + Total iterative time = 9.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.787251D+01 Symmetry=b2u + MO Center= -9.6D-28, 2.0D-14, -5.9D-28, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993289 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.868488D+00 Symmetry=ag + MO Center= -4.9D-30, -4.3D-30, -3.0D-30, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137998 5 As s 2 -0.488098 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.974114D+00 Symmetry=b1u + MO Center= -1.9D-27, -1.9D-27, 2.5D-15, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084870 5 As pz 8 0.432868 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.974113D+00 Symmetry=b3u + MO Center= 3.1D-15, -2.0D-27, -1.8D-27, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084870 5 As px 6 0.432869 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.974112D+00 Symmetry=b2u + MO Center= -2.0D-27, 3.1D-15, -1.8D-27, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084870 5 As py 7 0.432869 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.621631D+00 Symmetry=ag + MO Center= -8.1D-31, -3.5D-31, 1.7D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957738 5 As dzz 18 -0.701112 5 As dxx + 21 -0.256626 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.621631D+00 Symmetry=b2g + MO Center= -1.8D-27, 1.7D-41, -2.8D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.717369 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.621630D+00 Symmetry=b3g + MO Center= 1.7D-41, -1.8D-27, -2.8D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.717369 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.621629D+00 Symmetry=b1g + MO Center= -2.6D-27, -2.6D-27, 1.7D-41, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.717369 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.621629D+00 Symmetry=ag + MO Center= 1.2D-30, -2.4D-30, 7.6D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957738 5 As dyy 18 -0.701114 5 As dxx + 23 -0.256624 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.511837D-01 Symmetry=ag + MO Center= -6.8D-09, -6.9D-09, 7.0D-09, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.667287 5 As s 3 -0.411482 5 As s + 5 0.390604 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.215601D-01 Symmetry=b1u + MO Center= 1.3D-17, 1.3D-17, -6.9D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.858979 5 As pz 11 -0.333191 5 As pz + 17 -0.264495 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.215483D-01 Symmetry=b3u + MO Center= 6.8D-09, 1.1D-17, -1.3D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.859011 5 As px 9 -0.333200 5 As px + 15 -0.264457 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.215364D-01 Symmetry=b2u + MO Center= 1.1D-17, 6.9D-09, -1.3D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.859043 5 As py 10 -0.333209 5 As py + 16 -0.264420 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.682895D-01 Symmetry=ag + MO Center= 2.8D-24, -1.2D-24, -1.9D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.026759 5 As s 4 -1.755613 5 As s + 24 -0.538524 5 As dxx 27 -0.538593 5 As dyy + 29 -0.538455 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.688431D-01 Symmetry=b1u + MO Center= 5.6D-19, 5.7D-19, -3.3D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.291661 5 As pz 14 1.102236 5 As pz + 11 -0.298912 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.688780D-01 Symmetry=b3u + MO Center= 2.6D-11, 3.7D-19, -4.5D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.291669 5 As px 12 1.102211 5 As px + 9 -0.298903 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.689129D-01 Symmetry=b2u + MO Center= 3.7D-19, 2.7D-11, -4.6D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.291677 5 As py 13 1.102186 5 As py + 10 -0.298893 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.224012D-01 Symmetry=ag + MO Center= 5.2D-25, 2.7D-25, -1.9D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986427 5 As dzz 24 -0.722078 5 As dxx + 27 -0.264236 5 As dyy 23 -0.238855 5 As dzz + 18 0.174865 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.224026D-01 Symmetry=b2g + MO Center= 1.5D-33, 7.0D-38, -8.3D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768760 5 As dxz 20 -0.428311 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.224104D-01 Symmetry=b3g + MO Center= 5.9D-38, 3.7D-33, -2.2D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768760 5 As dyz 22 -0.428311 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.224181D-01 Symmetry=b1g + MO Center= 4.5D-33, 7.1D-33, -1.0D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768760 5 As dxy 19 -0.428310 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.224195D-01 Symmetry=ag + MO Center= 7.5D-25, -1.5D-25, -2.7D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986368 5 As dyy 24 -0.722108 5 As dxx + 29 -0.264372 5 As dzz 21 -0.238863 5 As dyy + 18 0.174849 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.116697D+00 Symmetry=ag + MO Center= -2.1D-24, -1.0D-24, 2.5D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.510271 5 As s 24 -1.832304 5 As dxx + 27 -1.832310 5 As dyy 29 -1.832299 5 As dzz + 4 0.726423 5 As s 3 -0.636200 5 As s + 2 0.175776 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.786766D+01 Symmetry=b2u + MO Center= -1.6D-23, 2.2D-12, -1.5D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993291 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.865106D+00 Symmetry=ag + MO Center= 1.2D-11, 1.2D-11, 1.2D-10, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136802 5 As s 2 -0.488384 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.969811D+00 Symmetry=b1u + MO Center= -1.2D-21, -1.2D-21, -8.9D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085573 5 As pz 8 0.433087 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.969810D+00 Symmetry=b3u + MO Center= -2.5D-11, -2.9D-21, -3.9D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085573 5 As px 6 0.433087 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.969809D+00 Symmetry=b2u + MO Center= -2.9D-21, -2.5D-11, -3.9D-22, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085573 5 As py 7 0.433087 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.612101D+00 Symmetry=ag + MO Center= 9.6D-29, 1.8D-27, -2.9D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959802 5 As dzz 18 -0.702620 5 As dxx + 21 -0.257182 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.612101D+00 Symmetry=b2g + MO Center= -7.2D-21, -4.4D-32, 4.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721068 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.612100D+00 Symmetry=b3g + MO Center= -4.3D-32, -7.1D-21, 4.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721068 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.612099D+00 Symmetry=b1g + MO Center= 9.3D-21, 9.3D-21, 3.1D-31, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721068 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.612099D+00 Symmetry=ag + MO Center= 1.9D-26, -2.3D-26, -1.0D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959800 5 As dyy 18 -0.702626 5 As dxx + 23 -0.257174 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.387865D-01 Symmetry=ag + MO Center= -7.0D-10, -7.1D-10, 7.7D-10, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.782734 5 As s 4 0.550367 5 As s + 3 -0.458971 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.442292D-01 Symmetry=b1u + MO Center= 2.0D-18, 2.0D-18, -8.7D-10, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.592147 5 As pz 14 0.541853 5 As pz + 11 -0.242566 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.442100D-01 Symmetry=b3u + MO Center= 7.8D-10, 1.6D-18, -1.7D-18, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.592089 5 As px 12 0.541917 5 As px + 9 -0.242584 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.441907D-01 Symmetry=b2u + MO Center= 1.6D-18, 7.9D-10, -1.7D-18, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.592031 5 As py 13 0.541980 5 As py + 10 -0.242602 5 As py + + Vector 19 Occ=0.000000D+00 E= 8.092835D-02 Symmetry=ag + MO Center= -1.3D-08, -1.3D-08, 1.4D-08, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.277426 5 As s 4 -1.722209 5 As s + 24 -0.697917 5 As dxx 27 -0.697934 5 As dyy + 29 -0.697901 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.591188D-01 Symmetry=b1u + MO Center= -1.3D-18, -1.3D-18, -1.4D-08, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.288076 5 As pz 17 1.178008 5 As pz + 11 -0.374168 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.591496D-01 Symmetry=b3u + MO Center= 1.3D-08, -1.0D-18, 1.2D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.288050 5 As px 15 1.178037 5 As px + 9 -0.374156 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.591804D-01 Symmetry=b2u + MO Center= -1.0D-18, 1.3D-08, 1.2D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.288023 5 As py 16 1.178066 5 As py + 10 -0.374144 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.521246D-01 Symmetry=ag + MO Center= -1.9D-26, -1.6D-26, 2.5D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986702 5 As dzz 24 -0.722277 5 As dxx + 27 -0.264366 5 As dyy 23 -0.230430 5 As dzz + 18 0.168687 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.521261D-01 Symmetry=b2g + MO Center= -2.7D-34, -2.6D-35, 6.8D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769268 5 As dxz 20 -0.413196 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.521339D-01 Symmetry=b3g + MO Center= 1.5D-35, -2.7D-34, 3.6D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769268 5 As dyz 22 -0.413196 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.521417D-01 Symmetry=b1g + MO Center= -3.6D-33, -5.0D-33, -9.4D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769268 5 As dxy 19 -0.413195 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.521432D-01 Symmetry=ag + MO Center= 3.2D-25, -1.6D-25, 2.2D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986660 5 As dyy 24 -0.722324 5 As dxx + 29 -0.264395 5 As dzz 21 -0.230430 5 As dyy + 18 0.168686 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.160754D+00 Symmetry=ag + MO Center= -4.2D-24, -1.2D-23, -2.2D-24, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.217965 5 As s 24 -1.780265 5 As dxx + 27 -1.780272 5 As dyy 29 -1.780258 5 As dzz + 4 0.858987 5 As s 3 -0.591706 5 As s + 2 0.183726 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 0.996 0.965 0.965 0.965 0.993 0.965 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.965 0.965 1.000 1.000 1.000 1.000 1.000 0.995 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7587 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.352956 -10.084935 -3.268021 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.352745 -10.084762 -3.267983 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.353167 -10.085107 -3.268060 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.439 -0.144 8.015 + 2 2 15 17 b3g -0.439 -0.144 8.016 + 3 2 15 18 b2g -0.439 -0.144 8.016 + 4 1 18 19 b2g -0.222 0.168 10.608 + 5 1 17 19 b3g -0.222 0.168 10.608 + 6 1 16 19 b1g -0.222 0.168 10.608 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.6 + 2 12 0 0.40E-01 0.40E-01 2.9 + 3 18 3 0.12E-02 0.20E-02 2.9 + 4 21 6 0.11E-04 0.43E-06 2.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2236.583549390887 a.u. + = 3.7587 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.326108561 a.u. 8.8739 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X 0.00039 Y 0.00020 Z 0.65904 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09443 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05742 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.05710 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.19226 + Occ. 16 alpha b1u --- Virt. 27 alpha ag 0.05152 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.17239 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.17239 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.92592 + Occ. 15 beta ag --- Virt. 20 beta b1u 0.19199 + ---------------------------------------------------------------------------- + Root 2 b3g 0.326124420 a.u. 8.8743 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X -0.65905 Y 0.00034 Z 0.00039 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09443 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.05741 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.17238 + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.05719 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.14077 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.14074 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.17239 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.92591 + Occ. 15 beta ag --- Virt. 21 beta b3u -0.19198 + ---------------------------------------------------------------------------- + Root 3 b2g 0.326140276 a.u. 8.8747 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X -0.00034 Y -0.65905 Z 0.00020 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09444 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.05741 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.17239 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.17239 + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.05728 + Occ. 18 alpha b2u --- Virt. 23 alpha ag -0.05152 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.19229 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.92591 + Occ. 15 beta ag --- Virt. 22 beta b2u -0.19198 + ---------------------------------------------------------------------------- + Root 4 b2g 0.381523619 a.u. 10.3818 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.85412 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18555 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99822 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.05499 + ---------------------------------------------------------------------------- + Root 5 b3g 0.381534827 a.u. 10.3821 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.85425 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18562 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99823 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.05491 + ---------------------------------------------------------------------------- + Root 6 b1g 0.381546037 a.u. 10.3824 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.85439 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18568 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99823 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.05484 + + Target root = 1 + Target symmetry = none + Ground state energy = -2236.583549390887 + Excitation energy = 0.326108560896 + Excited state energy = -2236.257440829992 + + + Task times cpu: 20.9s wall: 20.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1202.3 + Time prior to 1st pass: 1202.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3825320815 -2.24D+03 2.47D-02 2.03D-01 1203.6 + 7.85D-03 1.79D-01 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.4055054612 -2.30D-02 8.94D-03 6.52D-03 1204.9 + 5.60D-03 4.07D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.4135437031 -8.04D-03 1.67D-03 1.57D-03 1206.2 + 1.66D-03 1.59D-03 + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.4141492120 -6.06D-04 3.56D-04 9.54D-06 1207.6 + 8.53D-04 2.43D-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.4141655515 -1.63D-05 1.19D-04 1.33D-06 1208.9 + 6.70D-05 5.34D-07 + d= 0,ls=0.0,diis 6 -2235.4141659434 -3.92D-07 2.31D-05 2.99D-08 1210.2 + 3.49D-05 2.64D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -2235.4141660943 -1.51D-07 4.21D-06 1.51D-09 1211.6 + 5.50D-06 1.08D-09 + + + Total DFT energy = -2235.414166094326 + One electron energy = -3112.041205952493 + Coulomb energy = 959.571266237520 + Exchange-Corr. energy = -82.944226379354 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000021240 + + Total iterative time = 9.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.775928D+01 Symmetry=b2u + MO Center= 3.5D-24, -9.3D-13, 3.1D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992964 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.850069D+00 Symmetry=ag + MO Center= 7.1D-11, 6.3D-11, 1.5D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136707 5 As s 2 -0.488047 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.959427D+00 Symmetry=b1u + MO Center= -2.3D-21, -2.2D-21, -2.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083756 5 As pz 8 0.433201 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.959426D+00 Symmetry=b3u + MO Center= -5.7D-11, 1.3D-21, -5.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083756 5 As px 6 0.433201 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.959425D+00 Symmetry=b2u + MO Center= 1.1D-21, -4.9D-11, -4.7D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083756 5 As py 7 0.433201 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.618681D+00 Symmetry=ag + MO Center= -1.4D-26, -3.5D-27, -5.8D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956704 5 As dzz 18 -0.700351 5 As dxx + 21 -0.256353 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.618681D+00 Symmetry=b2g + MO Center= 6.9D-21, 1.4D-31, -8.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.715512 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.618680D+00 Symmetry=b3g + MO Center= 1.4D-31, 6.8D-21, -7.8D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.715512 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.618679D+00 Symmetry=b1g + MO Center= 7.9D-22, 7.9D-22, -7.3D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.715512 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.618679D+00 Symmetry=ag + MO Center= 1.8D-26, -2.1D-26, -3.6D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956701 5 As dyy 18 -0.700359 5 As dxx + 23 -0.256343 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.831168D-01 Symmetry=ag + MO Center= 3.6D-26, 3.4D-26, -3.2D-26, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.661074 5 As s 3 -0.414746 5 As s + 5 0.398862 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.547666D-01 Symmetry=b1u + MO Center= 6.1D-19, 6.1D-19, 3.5D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.847879 5 As pz 11 -0.332273 5 As pz + 17 -0.277439 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.547545D-01 Symmetry=b3u + MO Center= -3.6D-11, 5.1D-19, -6.1D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.847912 5 As px 9 -0.332282 5 As px + 15 -0.277400 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.547424D-01 Symmetry=b2u + MO Center= 5.0D-19, -3.5D-11, -6.0D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847946 5 As py 10 -0.332291 5 As py + 16 -0.277361 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.256794D-01 Symmetry=ag + MO Center= -1.9D-09, -2.0D-09, 2.0D-09, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.057197 5 As s 4 -1.749538 5 As s + 24 -0.555424 5 As dxx 27 -0.555487 5 As dyy + 29 -0.555362 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.316296D-01 Symmetry=b1u + MO Center= 6.9D-20, 6.8D-20, -2.0D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.288946 5 As pz 14 1.110805 5 As pz + 11 -0.303887 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.316652D-01 Symmetry=b3u + MO Center= 2.0D-09, 4.8D-20, -5.7D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.288954 5 As px 12 1.110779 5 As px + 9 -0.303877 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.317009D-01 Symmetry=b2u + MO Center= 4.8D-20, 2.0D-09, -5.7D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.288963 5 As py 13 1.110753 5 As py + 10 -0.303867 5 As py + + Vector 23 Occ=0.000000D+00 E= 2.907365D-01 Symmetry=ag + MO Center= -1.2D-26, 3.0D-27, 1.5D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986261 5 As dzz 24 -0.721954 5 As dxx + 27 -0.264198 5 As dyy 23 -0.242970 5 As dzz + 18 0.177877 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 2.907379D-01 Symmetry=b2g + MO Center= -3.8D-34, 1.2D-40, -2.9D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768462 5 As dxz 20 -0.435689 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 2.907457D-01 Symmetry=b3g + MO Center= -2.7D-38, -4.7D-34, 8.8D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768462 5 As dyz 22 -0.435689 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 2.907534D-01 Symmetry=b1g + MO Center= -1.3D-34, -2.3D-34, -8.4D-40, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768462 5 As dxy 19 -0.435688 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 2.907549D-01 Symmetry=ag + MO Center= -2.3D-26, 4.0D-26, -1.1D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986202 5 As dyy 24 -0.721989 5 As dxx + 29 -0.264322 5 As dzz 21 -0.242978 5 As dyy + 18 0.177862 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.079996D+00 Symmetry=ag + MO Center= 1.4D-24, 3.2D-25, 1.4D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.483668 5 As s 24 -1.827493 5 As dxx + 27 -1.827499 5 As dyy 29 -1.827487 5 As dzz + 4 0.742049 5 As s 3 -0.637200 5 As s + 2 0.178130 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.775469D+01 Symmetry=b2u + MO Center= 3.6D-24, -6.0D-13, 3.3D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992966 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.845137D+00 Symmetry=ag + MO Center= 7.8D-11, 7.1D-11, 4.2D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.136146 5 As s 2 -0.488339 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.953461D+00 Symmetry=b1u + MO Center= -4.5D-21, -4.4D-21, -4.5D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084557 5 As pz 8 0.433452 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.953460D+00 Symmetry=b3u + MO Center= -6.6D-11, -8.1D-22, -6.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084557 5 As px 6 0.433452 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.953458D+00 Symmetry=b2u + MO Center= -7.2D-22, -5.9D-11, -5.8D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084557 5 As py 7 0.433453 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.607188D+00 Symmetry=ag + MO Center= -9.4D-27, -5.9D-27, -1.5D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958894 5 As dzz 18 -0.701952 5 As dxx + 21 -0.256942 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.607188D+00 Symmetry=b2g + MO Center= 3.9D-21, 1.4D-31, -6.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719439 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.607187D+00 Symmetry=b3g + MO Center= 1.4D-31, 3.9D-21, -6.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719439 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.607186D+00 Symmetry=b1g + MO Center= -1.7D-21, -1.7D-21, -3.2D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719439 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.607186D+00 Symmetry=ag + MO Center= -1.6D-26, 2.4D-26, 1.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958890 5 As dyy 18 -0.701964 5 As dxx + 23 -0.256926 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.645521D-01 Symmetry=ag + MO Center= -4.0D-11, -4.0D-11, 3.8D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641115 5 As s 5 0.511935 5 As s + 3 -0.449789 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.403376D-01 Symmetry=b1u + MO Center= 3.4D-19, 3.4D-19, -1.4D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.767043 5 As pz 17 -0.368069 5 As pz + 11 -0.308320 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.403231D-01 Symmetry=b3u + MO Center= 1.3D-11, 2.9D-19, -3.7D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.767084 5 As px 15 -0.368024 5 As px + 9 -0.308332 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.403086D-01 Symmetry=b2u + MO Center= 2.9D-19, 1.4D-11, -3.7D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.767126 5 As py 16 -0.367979 5 As py + 10 -0.308343 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.947098D-01 Symmetry=ag + MO Center= 1.3D-25, -2.7D-26, 1.5D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.060912 5 As s 4 -1.753849 5 As s + 24 -0.561550 5 As dxx 27 -0.561592 5 As dyy + 29 -0.561508 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.019043D-01 Symmetry=b1u + MO Center= 1.4D-20, 1.3D-20, -2.1D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.266047 5 As pz 14 1.168084 5 As pz + 11 -0.325506 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.019383D-01 Symmetry=b3u + MO Center= 1.4D-11, 7.4D-21, -9.5D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.266060 5 As px 12 1.168057 5 As px + 9 -0.325495 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.019723D-01 Symmetry=b2u + MO Center= 7.4D-21, 1.4D-11, -9.5D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.266073 5 As py 13 1.168029 5 As py + 10 -0.325484 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.165981D-01 Symmetry=ag + MO Center= -3.2D-26, -1.2D-26, -3.7D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986588 5 As dzz 24 -0.722198 5 As dxx + 27 -0.264307 5 As dyy 23 -0.234180 5 As dzz + 18 0.171438 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.165996D-01 Symmetry=b2g + MO Center= -1.3D-34, -3.6D-39, 2.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769059 5 As dxz 20 -0.419926 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.166077D-01 Symmetry=b3g + MO Center= 3.7D-39, -4.6D-35, 7.0D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769059 5 As dyz 22 -0.419925 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.166158D-01 Symmetry=b1g + MO Center= -4.6D-35, 9.4D-35, -1.9D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769059 5 As dxy 19 -0.419924 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.166172D-01 Symmetry=ag + MO Center= 2.0D-26, -2.4D-26, 1.2D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986541 5 As dyy 24 -0.722232 5 As dxx + 29 -0.264391 5 As dzz 21 -0.234185 5 As dyy + 18 0.171429 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.159721D+00 Symmetry=ag + MO Center= -1.1D-26, -8.3D-26, 3.9D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.467539 5 As s 24 -1.826696 5 As dxx + 27 -1.826701 5 As dyy 29 -1.826690 5 As dzz + 4 0.734373 5 As s 3 -0.624537 5 As s + 2 0.175830 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 1.000 0.997 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.336963 -10.223175 -3.113788 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.336746 -10.222993 -3.113753 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.337180 -10.223356 -3.113824 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.465 -0.140 8.822 + 2 2 15 17 b3g -0.465 -0.140 8.823 + 3 2 15 18 b2g -0.465 -0.140 8.823 + 4 1 18 19 b2g -0.255 0.126 10.352 + 5 1 17 19 b3g -0.255 0.126 10.352 + 6 1 16 19 b1g -0.255 0.126 10.352 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.5 + 2 12 0 0.10E-01 0.39E-01 2.8 + 3 18 3 0.18E-03 0.38E-04 2.8 + 4 21 6 0.44E-05 0.62E-08 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.414166094326 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.324995942 a.u. 8.8436 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z 0.56071 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06812 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.05764 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.19366 + Occ. 16 alpha b1u --- Virt. 27 alpha ag 0.05189 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.17365 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.17365 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94632 + ---------------------------------------------------------------------------- + Root 2 b3g 0.325010296 a.u. 8.8440 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.56073 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06813 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.05763 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.17365 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.14180 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.14177 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.17366 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94632 + ---------------------------------------------------------------------------- + Root 3 b2g 0.325024648 a.u. 8.8444 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.56075 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06813 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.05762 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.17365 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.17365 + Occ. 18 alpha b2u --- Virt. 23 alpha ag 0.05190 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.19370 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94631 + ---------------------------------------------------------------------------- + Root 4 b2g 0.374632507 a.u. 10.1943 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y 0.88207 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19432 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99913 + ---------------------------------------------------------------------------- + Root 5 b3g 0.374644514 a.u. 10.1946 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X -0.88219 Y -0.00003 Z -0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19438 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99913 + ---------------------------------------------------------------------------- + Root 6 b1g 0.374656522 a.u. 10.1949 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.00002 Z -0.88232 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19444 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99913 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.414166094326 + Excitation energy = 0.324995941798 + Excited state energy = -2235.089170152528 + + + Task times cpu: 20.2s wall: 20.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1222.5 + Time prior to 1st pass: 1222.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2240.0086795111 -2.24D+03 1.84D-02 5.68D-02 1223.5 + 6.04D-03 4.26D-02 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2240.0218939821 -1.32D-02 7.48D-03 3.84D-03 1224.4 + 4.03D-03 1.83D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2240.0242435960 -2.35D-03 2.04D-03 1.12D-03 1225.4 + 1.04D-03 7.68D-04 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2240.0248345686 -5.91D-04 1.41D-04 2.31D-06 1226.3 + 6.84D-05 1.01D-06 + d= 0,ls=0.0,diis 5 -2240.0248363846 -1.82D-06 2.01D-06 4.26D-10 1227.3 + 2.55D-06 4.90D-10 + d= 0,ls=0.0,diis 6 -2240.0248363852 -5.34D-10 1.48D-07 1.81D-12 1228.2 + 5.36D-08 2.18D-13 + + + Total DFT energy = -2240.024836385172 + One electron energy = -3111.195929708944 + Coulomb energy = 958.704565738830 + Exchange-Corr. energy = -87.533472415058 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000023534 + + Total iterative time = 5.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.778192D+01 Symmetry=b2u + MO Center= 9.0D-24, -1.6D-12, 8.8D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993366 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.873345D+00 Symmetry=ag + MO Center= 9.1D-11, 9.4D-11, 2.0D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.133217 5 As s 2 -0.488009 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.950534D+00 Symmetry=b1u + MO Center= -1.5D-21, -1.5D-21, -1.8D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084789 5 As pz 8 0.432685 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.950533D+00 Symmetry=b3u + MO Center= -8.3D-11, -2.1D-21, -6.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084789 5 As px 6 0.432685 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.950532D+00 Symmetry=b2u + MO Center= -2.1D-21, -8.6D-11, -6.8D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084789 5 As py 7 0.432685 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.582244D+00 Symmetry=ag + MO Center= -4.2D-25, -1.5D-25, -2.9D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.956993 5 As dzz 18 -0.700562 5 As dxx + 21 -0.256431 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.582243D+00 Symmetry=b2g + MO Center= 2.0D-21, 6.7D-32, -4.1D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716031 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.582243D+00 Symmetry=b3g + MO Center= 6.4D-32, 2.0D-21, -4.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716031 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.582242D+00 Symmetry=b1g + MO Center= -1.7D-21, -1.7D-21, 2.1D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716031 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.582242D+00 Symmetry=ag + MO Center= -8.3D-26, 1.2D-25, 1.4D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.956990 5 As dyy 18 -0.700571 5 As dxx + 23 -0.256419 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.433692D-01 Symmetry=ag + MO Center= 5.1D-26, 5.0D-26, -4.2D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647188 5 As s 5 0.435796 5 As s + 3 -0.410146 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.185496D-01 Symmetry=b1u + MO Center= 1.3D-19, 1.3D-19, 1.5D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.816382 5 As pz 11 -0.321745 5 As pz + 17 -0.313491 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.185369D-01 Symmetry=b3u + MO Center= -1.8D-11, 1.2D-19, -1.6D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.816419 5 As px 9 -0.321755 5 As px + 15 -0.313449 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.185242D-01 Symmetry=b2u + MO Center= 1.2D-19, -1.8D-11, -1.6D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.816456 5 As py 10 -0.321766 5 As py + 16 -0.313407 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.441866D-01 Symmetry=ag + MO Center= -2.2D-25, -3.7D-25, 4.5D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.078805 5 As s 4 -1.751008 5 As s + 24 -0.568922 5 As dxx 27 -0.568976 5 As dyy + 29 -0.568869 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.547931D-01 Symmetry=b1u + MO Center= 1.3D-20, 1.3D-20, -1.6D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.280652 5 As pz 14 1.134148 5 As pz + 11 -0.311493 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.548284D-01 Symmetry=b3u + MO Center= 1.0D-11, 6.2D-21, -8.5D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.280663 5 As px 12 1.134121 5 As px + 9 -0.311483 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.548637D-01 Symmetry=b2u + MO Center= 6.2D-21, 1.0D-11, -8.4D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.280673 5 As py 13 1.134094 5 As py + 10 -0.311472 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.292084D-01 Symmetry=ag + MO Center= -6.6D-28, -7.1D-27, -9.8D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986306 5 As dzz 24 -0.721990 5 As dxx + 27 -0.264219 5 As dyy 23 -0.241829 5 As dzz + 18 0.177040 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.292098D-01 Symmetry=b2g + MO Center= -2.2D-35, 1.1D-37, 6.8D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768548 5 As dxz 20 -0.433642 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.292175D-01 Symmetry=b3g + MO Center= -3.4D-37, 3.3D-36, -2.2D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768548 5 As dyz 22 -0.433642 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.292252D-01 Symmetry=b1g + MO Center= 1.2D-37, 3.4D-35, 2.4D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768548 5 As dxy 19 -0.433641 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.292266D-01 Symmetry=ag + MO Center= -8.5D-27, 8.0D-27, -3.0D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986253 5 As dyy 24 -0.722023 5 As dxx + 29 -0.264327 5 As dzz 21 -0.241836 5 As dyy + 18 0.177027 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.116002D+00 Symmetry=ag + MO Center= 6.1D-27, -9.3D-26, -1.3D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.462623 5 As s 24 -1.825510 5 As dxx + 27 -1.825515 5 As dyy 29 -1.825504 5 As dzz + 4 0.759028 5 As s 3 -0.618933 5 As s + 2 0.178025 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.777828D+01 Symmetry=b2u + MO Center= 8.0D-29, -9.1D-16, -8.2D-30, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993368 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.869285D+00 Symmetry=ag + MO Center= 8.9D-11, 9.3D-11, 2.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.132749 5 As s 2 -0.488233 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.945415D+00 Symmetry=b1u + MO Center= -2.1D-21, -2.1D-21, -2.7D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.085401 5 As pz 8 0.432875 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.945414D+00 Symmetry=b3u + MO Center= -8.2D-11, -2.7D-21, -6.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085401 5 As px 6 0.432875 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.945412D+00 Symmetry=b2u + MO Center= -2.8D-21, -8.6D-11, -6.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.085401 5 As py 7 0.432875 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.572722D+00 Symmetry=ag + MO Center= -3.0D-25, -1.1D-25, -1.2D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958521 5 As dzz 18 -0.701677 5 As dxx + 21 -0.256843 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.572722D+00 Symmetry=b2g + MO Center= 9.6D-22, 5.9D-32, -3.2D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718767 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.572721D+00 Symmetry=b3g + MO Center= 5.6D-32, 9.4D-22, -3.1D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718768 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.572720D+00 Symmetry=b1g + MO Center= -1.6D-21, -1.6D-21, 5.0D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718768 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.572719D+00 Symmetry=ag + MO Center= -8.2D-26, 1.0D-25, 8.1D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958516 5 As dyy 18 -0.701691 5 As dxx + 23 -0.256825 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.643831D-01 Symmetry=ag + MO Center= 2.2D-26, 2.5D-26, -1.8D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.627969 5 As s 5 0.507715 5 As s + 3 -0.425646 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.455761D-01 Symmetry=b1u + MO Center= 7.6D-20, 7.6D-20, 1.0D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.749816 5 As pz 17 -0.386610 5 As pz + 11 -0.302126 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.455611D-01 Symmetry=b3u + MO Center= -1.3D-11, 6.7D-20, -1.0D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.749860 5 As px 15 -0.386563 5 As px + 9 -0.302139 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.455461D-01 Symmetry=b2u + MO Center= 6.7D-20, -1.3D-11, -1.0D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.749904 5 As py 16 -0.386516 5 As py + 10 -0.302151 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.881396D-01 Symmetry=ag + MO Center= -1.6D-25, -1.4D-25, 7.7D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.113667 5 As s 4 -1.747150 5 As s + 24 -0.591167 5 As dxx 27 -0.591208 5 As dyy + 29 -0.591126 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.928395D-01 Symmetry=b1u + MO Center= 2.7D-21, 2.7D-21, -1.2D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.260506 5 As pz 14 1.179207 5 As pz + 11 -0.328543 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.928735D-01 Symmetry=b3u + MO Center= 6.6D-12, 9.6D-22, -1.4D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.260520 5 As px 12 1.179179 5 As px + 9 -0.328532 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.929074D-01 Symmetry=b2u + MO Center= 9.6D-22, 6.6D-12, -1.4D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.260535 5 As py 13 1.179151 5 As py + 10 -0.328521 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.092021D-01 Symmetry=ag + MO Center= -1.9D-26, 2.5D-27, -2.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986538 5 As dzz 24 -0.722158 5 As dxx + 27 -0.264292 5 As dyy 23 -0.235707 5 As dzz + 18 0.172556 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.092036D-01 Symmetry=b2g + MO Center= 3.3D-37, -1.8D-38, -6.5D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768966 5 As dxz 20 -0.422664 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.092120D-01 Symmetry=b3g + MO Center= 3.4D-37, 4.8D-35, -3.6D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768966 5 As dyz 22 -0.422663 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.092203D-01 Symmetry=b1g + MO Center= -1.1D-35, 6.6D-37, 1.3D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768966 5 As dxy 19 -0.422663 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.092218D-01 Symmetry=ag + MO Center= 6.2D-27, 9.4D-27, -5.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986487 5 As dyy 24 -0.722196 5 As dxx + 29 -0.264379 5 As dzz 21 -0.235713 5 As dyy + 18 0.172547 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.167086D+00 Symmetry=ag + MO Center= -1.0D-25, 2.3D-25, -2.1D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.423460 5 As s 24 -1.819340 5 As dxx + 27 -1.819346 5 As dyy 29 -1.819333 5 As dzz + 4 0.773786 5 As s 3 -0.610920 5 As s + 2 0.178442 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.734892 -10.597849 -3.137043 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.734650 -10.597644 -3.137006 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.735134 -10.598053 -3.137081 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.464 -0.146 8.675 + 2 2 15 17 b3g -0.464 -0.146 8.676 + 3 2 15 18 b2g -0.464 -0.146 8.676 + 4 1 18 19 b2g -0.219 0.144 9.870 + 5 1 17 19 b3g -0.219 0.144 9.870 + 6 1 16 19 b1g -0.219 0.144 9.871 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 2.3 + 2 12 0 0.79E-02 0.33E-01 2.6 + 3 18 3 0.10E-03 0.45E-04 2.7 + 4 21 6 0.33E-05 0.36E-08 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2240.024836385172 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.325817457 a.u. 8.8659 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.65051 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09192 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06181 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.17659 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.15834 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.15835 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.95440 + ---------------------------------------------------------------------------- + Root 2 b3g 0.325831410 a.u. 8.8663 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.65056 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09194 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06180 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.15834 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.12930 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.12928 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.15835 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.95439 + ---------------------------------------------------------------------------- + Root 3 b2g 0.325845360 a.u. 8.8667 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.65062 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.09195 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06179 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.15834 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.15835 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.17663 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95438 + ---------------------------------------------------------------------------- + Root 4 b2g 0.362056430 a.u. 9.8521 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.88099 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18734 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99858 + ---------------------------------------------------------------------------- + Root 5 b3g 0.362069288 a.u. 9.8524 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.88115 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18741 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99858 + ---------------------------------------------------------------------------- + Root 6 b1g 0.362082148 a.u. 9.8528 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.88130 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18748 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99859 + + Target root = 1 + Target symmetry = none + Ground state energy = -2240.024836385172 + Excitation energy = 0.325817456875 + Excited state energy = -2239.699018928296 + + + Task times cpu: 15.9s wall: 16.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1238.4 + Time prior to 1st pass: 1238.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2244.2672051976 -2.24D+03 2.15D-02 1.11D-01 1239.4 + 8.32D-03 1.00D-01 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2244.2822205117 -1.50D-02 9.54D-03 8.12D-03 1240.3 + 5.25D-03 4.67D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2244.2864593921 -4.24D-03 2.57D-03 1.85D-03 1241.3 + 1.33D-03 1.30D-03 + + !! scf_movecs_sym_adapt: 1 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2244.2873964643 -9.37D-04 1.53D-04 2.74D-06 1242.2 + 7.18D-05 1.08D-06 + d= 0,ls=0.0,diis 5 -2244.2873986021 -2.14D-06 3.71D-06 1.40D-09 1243.2 + 4.86D-06 1.57D-09 + d= 0,ls=0.0,diis 6 -2244.2873986039 -1.76D-09 3.31D-07 8.95D-12 1244.1 + 7.97D-08 7.61D-13 + + + Total DFT energy = -2244.287398603904 + One electron energy = -3112.554684467745 + Coulomb energy = 960.139570779438 + Exchange-Corr. energy = -91.872284915597 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022263 + + Total iterative time = 5.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.803419D+01 Symmetry=b2u + MO Center= 7.7D-24, -1.4D-12, 7.7D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993902 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.938869D+00 Symmetry=ag + MO Center= 1.5D-27, 1.6D-27, 1.7D-27, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129496 5 As s 2 -0.488443 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.014052D+00 Symmetry=b1u + MO Center= -3.7D-23, -3.8D-23, 4.2D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.086185 5 As pz 8 0.431989 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.014051D+00 Symmetry=b3u + MO Center= 3.9D-13, -3.6D-23, -3.5D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.086185 5 As px 6 0.431989 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.014050D+00 Symmetry=b2u + MO Center= -3.6D-23, 3.9D-13, -3.5D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.086185 5 As py 7 0.431989 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.633752D+00 Symmetry=ag + MO Center= -5.2D-27, -1.8D-27, 7.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958292 5 As dzz 18 -0.701513 5 As dxx + 21 -0.256779 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.633752D+00 Symmetry=b2g + MO Center= -4.7D-23, 4.8D-35, -4.5D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718359 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.633751D+00 Symmetry=b3g + MO Center= 4.8D-35, -4.7D-23, -4.5D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718359 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.633750D+00 Symmetry=b1g + MO Center= -4.6D-23, -4.6D-23, 5.1D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718359 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.633750D+00 Symmetry=ag + MO Center= -2.9D-27, 4.0D-27, -1.0D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958289 5 As dyy 18 -0.701522 5 As dxx + 23 -0.256767 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.513202D-01 Symmetry=ag + MO Center= -1.9D-27, -1.8D-27, -2.0D-27, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657605 5 As s 5 0.433969 5 As s + 3 -0.406325 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.242816D-01 Symmetry=b1u + MO Center= -1.2D-22, -1.2D-22, -1.4D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.828710 5 As pz 11 -0.322543 5 As pz + 17 -0.299491 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.242692D-01 Symmetry=b3u + MO Center= -1.2D-13, -1.4D-22, -1.1D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.828746 5 As px 9 -0.322553 5 As px + 15 -0.299450 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.242568D-01 Symmetry=b2u + MO Center= -1.4D-22, -1.2D-13, -1.1D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.828782 5 As py 10 -0.322563 5 As py + 16 -0.299408 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.427915D-01 Symmetry=ag + MO Center= 4.1D-27, 4.1D-27, 3.0D-27, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.065923 5 As s 4 -1.751981 5 As s + 24 -0.561088 5 As dxx 27 -0.561144 5 As dyy + 29 -0.561033 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.526628D-01 Symmetry=b1u + MO Center= 9.6D-24, 9.5D-24, -1.2D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283992 5 As pz 14 1.125149 5 As pz + 11 -0.305824 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.526985D-01 Symmetry=b3u + MO Center= -1.4D-13, 1.4D-23, 1.1D-23, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284002 5 As px 12 1.125123 5 As px + 9 -0.305814 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.527341D-01 Symmetry=b2u + MO Center= 1.4D-23, -1.4D-13, 1.1D-23, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.284012 5 As py 13 1.125096 5 As py + 10 -0.305803 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.230386D-01 Symmetry=ag + MO Center= -3.5D-28, 4.6D-29, -8.2D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986507 5 As dzz 24 -0.722137 5 As dxx + 27 -0.264271 5 As dyy 23 -0.236630 5 As dzz + 18 0.173234 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.230400D-01 Symmetry=b2g + MO Center= -4.7D-38, -4.6D-40, 2.1D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768907 5 As dxz 20 -0.424321 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.230476D-01 Symmetry=b3g + MO Center= 9.9D-42, -1.1D-38, 2.3D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768907 5 As dyz 22 -0.424320 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.230553D-01 Symmetry=b1g + MO Center= -4.7D-38, -2.5D-39, -1.3D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768907 5 As dxy 19 -0.424320 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.230567D-01 Symmetry=ag + MO Center= 4.9D-28, -6.3D-28, 1.3D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986453 5 As dyy 24 -0.722170 5 As dxx + 29 -0.264382 5 As dzz 21 -0.236637 5 As dyy + 18 0.173222 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.105893D+00 Symmetry=ag + MO Center= 1.2D-25, -4.7D-25, 3.0D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.474811 5 As s 24 -1.828458 5 As dxx + 27 -1.828464 5 As dyy 29 -1.828453 5 As dzz + 4 0.751212 5 As s 3 -0.612198 5 As s + 2 0.175947 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.803028D+01 Symmetry=b2u + MO Center= 7.3D-24, -1.2D-12, 7.2D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993904 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.934211D+00 Symmetry=ag + MO Center= 8.7D-11, 8.2D-11, 3.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.129253 5 As s 2 -0.488696 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.008131D+00 Symmetry=b1u + MO Center= -2.6D-21, -2.6D-21, -3.5D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.086912 5 As pz 8 0.432215 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.008130D+00 Symmetry=b3u + MO Center= -8.0D-11, -3.1D-21, -5.8D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.086912 5 As px 6 0.432215 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.008129D+00 Symmetry=b2u + MO Center= -3.0D-21, -7.6D-11, -5.4D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.086912 5 As py 7 0.432215 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.622476D+00 Symmetry=ag + MO Center= -1.9D-25, -7.3D-26, -3.8D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.960050 5 As dzz 18 -0.702797 5 As dxx + 21 -0.257254 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.622476D+00 Symmetry=b2g + MO Center= 3.8D-22, 4.7D-32, -2.5D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.721510 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.622475D+00 Symmetry=b3g + MO Center= 4.6D-32, 3.7D-22, -2.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.721510 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.622474D+00 Symmetry=b1g + MO Center= -1.6D-21, -1.6D-21, 1.1D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.721511 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.622474D+00 Symmetry=ag + MO Center= -6.2D-26, 8.1D-26, 4.7D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.960045 5 As dyy 18 -0.702811 5 As dxx + 23 -0.257234 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.503918D-01 Symmetry=ag + MO Center= -1.3D-26, -1.6D-26, 1.0D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648907 5 As s 5 0.506898 5 As s + 3 -0.425901 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.263084D-01 Symmetry=b1u + MO Center= 5.2D-20, 5.1D-20, 7.9D-12, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.764858 5 As pz 17 -0.370425 5 As pz + 11 -0.303622 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.262935D-01 Symmetry=b3u + MO Center= -1.2D-11, 4.7D-20, -7.4D-20, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.764900 5 As px 15 -0.370379 5 As px + 9 -0.303633 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.262786D-01 Symmetry=b2u + MO Center= 4.7D-20, -1.2D-11, -7.4D-20, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.764942 5 As py 16 -0.370333 5 As py + 10 -0.303645 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.088703D-01 Symmetry=b1u + MO Center= 2.8D-21, 2.8D-21, -1.1D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.265349 5 As pz 14 1.169475 5 As pz + 11 -0.322176 5 As pz + + Vector 20 Occ=0.000000D+00 E= 2.089043D-01 Symmetry=b3u + MO Center= 5.3D-12, 8.9D-22, -1.4D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.265362 5 As px 12 1.169448 5 As px + 9 -0.322165 5 As px + + Vector 21 Occ=0.000000D+00 E= 2.089384D-01 Symmetry=b2u + MO Center= 8.8D-22, 5.3D-12, -1.4D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.265376 5 As py 13 1.169420 5 As py + 10 -0.322154 5 As py + + Vector 22 Occ=0.000000D+00 E= 2.090509D-01 Symmetry=ag + MO Center= -8.8D-26, -8.8D-26, 1.5D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.102869 5 As s 4 -1.744627 5 As s + 24 -0.583340 5 As dxx 27 -0.583382 5 As dyy + 29 -0.583298 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 4.301485D-01 Symmetry=ag + MO Center= 1.3D-26, -1.6D-27, -1.9D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986736 5 As dzz 24 -0.722302 5 As dxx + 27 -0.264344 5 As dyy 23 -0.229398 5 As dzz + 18 0.167938 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.301500D-01 Symmetry=b2g + MO Center= 9.9D-37, 1.3D-37, 2.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769320 5 As dxz 20 -0.411350 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.301586D-01 Symmetry=b3g + MO Center= -1.8D-37, 5.8D-35, 2.4D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769320 5 As dyz 22 -0.411350 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.301671D-01 Symmetry=b1g + MO Center= -2.1D-35, -2.7D-36, -1.1D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769320 5 As dxy 19 -0.411349 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.301687D-01 Symmetry=ag + MO Center= 1.5D-26, -1.1D-26, -4.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986684 5 As dyy 24 -0.722342 5 As dxx + 29 -0.264432 5 As dzz 21 -0.229403 5 As dyy + 18 0.167928 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.176384D+00 Symmetry=ag + MO Center= -1.7D-25, -8.1D-26, -1.2D-25, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.433960 5 As s 24 -1.822113 5 As dxx + 27 -1.822121 5 As dyy 29 -1.822106 5 As dzz + 4 0.761764 5 As s 3 -0.604011 5 As s + 2 0.175439 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 22 19 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 20 21 23 24 25 26 27 28 29 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.536324 -10.435651 -3.100673 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.536090 -10.435454 -3.100636 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.536558 -10.435847 -3.100711 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.450 -0.126 8.819 + 2 2 15 17 b3g -0.450 -0.126 8.819 + 3 2 15 18 b2g -0.450 -0.126 8.820 + 4 1 18 19 b2g -0.224 0.143 9.988 + 5 1 17 19 b3g -0.224 0.143 9.988 + 6 1 16 19 b1g -0.224 0.143 9.989 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.4 + 2 12 0 0.81E-02 0.36E-01 2.7 + 3 18 3 0.13E-03 0.34E-04 2.7 + 4 21 6 0.59E-05 0.43E-08 1.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2244.287398603904 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.318164338 a.u. 8.6577 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.60695 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07814 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06148 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18316 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16423 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16423 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95161 + ---------------------------------------------------------------------------- + Root 2 b3g 0.318178022 a.u. 8.6581 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.60698 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07815 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06148 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16422 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13410 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13408 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16423 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95161 + ---------------------------------------------------------------------------- + Root 3 b2g 0.318191705 a.u. 8.6584 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.60700 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07816 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06147 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16423 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16423 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18319 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95160 + ---------------------------------------------------------------------------- + Root 4 b2g 0.364938007 a.u. 9.9305 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.87594 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18667 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99884 + ---------------------------------------------------------------------------- + Root 5 b3g 0.364950557 a.u. 9.9308 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X -0.87607 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18673 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99885 + ---------------------------------------------------------------------------- + Root 6 b1g 0.364963108 a.u. 9.9312 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.87621 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18680 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.99885 + + Target root = 1 + Target symmetry = none + Ground state energy = -2244.287398603904 + Excitation energy = 0.318164337804 + Excited state energy = -2243.969234266100 + + + Task times cpu: 16.2s wall: 16.2s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1254.6 + Time prior to 1st pass: 1254.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.5476397211 -2.24D+03 1.99D-02 5.75D-02 1255.7 + 6.07D-03 4.40D-02 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.5639608357 -1.63D-02 7.53D-03 4.28D-03 1256.7 + 4.24D-03 2.20D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.5665155835 -2.55D-03 2.04D-03 1.12D-03 1257.7 + 1.05D-03 8.02D-04 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.5670924662 -5.77D-04 1.21D-04 1.56D-06 1258.7 + 5.27D-05 9.55D-07 + d= 0,ls=0.0,diis 5 -2235.5670936442 -1.18D-06 4.80D-06 4.55D-09 1259.7 + 5.05D-06 2.69D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.5670936474 -3.17D-09 7.82D-08 9.96D-13 1260.7 + 4.77D-08 2.41D-13 + + + Total DFT energy = -2235.567093647375 + One electron energy = -3111.449682126006 + Coulomb energy = 958.960720242429 + Exchange-Corr. energy = -83.078131763798 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022548 + + Total iterative time = 6.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.771022D+01 Symmetry=b2u + MO Center= 1.1D-23, -2.6D-12, 1.1D-23, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993077 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.856189D+00 Symmetry=ag + MO Center= 1.2D-10, 1.2D-10, -2.8D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.141037 5 As s 2 -0.487550 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.942454D+00 Symmetry=b1u + MO Center= 1.9D-21, 1.9D-21, 2.1D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084476 5 As pz 8 0.433196 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.942453D+00 Symmetry=b3u + MO Center= -1.1D-10, 1.2D-21, -1.1D-20, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084476 5 As px 6 0.433196 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.942452D+00 Symmetry=b2u + MO Center= 1.1D-21, -1.0D-10, -9.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084476 5 As py 7 0.433196 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.583591D+00 Symmetry=ag + MO Center= -1.0D-26, 1.1D-27, 1.1D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957004 5 As dzz 18 -0.700570 5 As dxx + 21 -0.256434 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.583591D+00 Symmetry=b2g + MO Center= 6.9D-21, 1.4D-31, -8.1D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716049 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.583590D+00 Symmetry=b3g + MO Center= 1.3D-31, 6.8D-21, -8.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716049 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.583589D+00 Symmetry=b1g + MO Center= -2.5D-22, -2.5D-22, -6.8D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716050 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.583589D+00 Symmetry=ag + MO Center= -8.4D-27, 9.9D-27, 1.7D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957001 5 As dyy 18 -0.700579 5 As dxx + 23 -0.256422 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.450644D-01 Symmetry=ag + MO Center= 6.8D-26, 6.1D-26, -6.3D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648366 5 As s 3 -0.402700 5 As s + 5 0.404137 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.207241D-01 Symmetry=b1u + MO Center= 6.5D-19, 6.5D-19, 3.5D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.827884 5 As pz 11 -0.325448 5 As pz + 17 -0.300439 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.207117D-01 Symmetry=b3u + MO Center= -3.5D-11, 5.3D-19, -6.5D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.827920 5 As px 9 -0.325458 5 As px + 15 -0.300398 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.206993D-01 Symmetry=b2u + MO Center= 5.3D-19, -3.5D-11, -6.5D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.827957 5 As py 10 -0.325468 5 As py + 16 -0.300357 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.539579D-01 Symmetry=ag + MO Center= -1.6D-26, 2.2D-25, -3.8D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.099839 5 As s 4 -1.743987 5 As s + 24 -0.579480 5 As dxx 27 -0.579541 5 As dyy + 29 -0.579420 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.547044D-01 Symmetry=b1u + MO Center= 5.4D-20, 5.4D-20, -2.8D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283778 5 As pz 14 1.125782 5 As pz + 11 -0.308682 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.547393D-01 Symmetry=b3u + MO Center= 2.2D-11, 3.6D-20, -4.3D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283788 5 As px 12 1.125755 5 As px + 9 -0.308671 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.547742D-01 Symmetry=b2u + MO Center= 3.6D-20, 2.2D-11, -4.3D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.283797 5 As py 13 1.125728 5 As py + 10 -0.308661 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.227238D-01 Symmetry=ag + MO Center= -4.5D-26, -8.9D-27, 1.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986312 5 As dzz 24 -0.721988 5 As dxx + 27 -0.264212 5 As dyy 23 -0.241787 5 As dzz + 18 0.177011 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.227252D-01 Symmetry=b2g + MO Center= 3.6D-37, -8.7D-39, 1.9D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768551 5 As dxz 20 -0.433568 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.227331D-01 Symmetry=b3g + MO Center= 5.2D-39, -1.8D-34, 2.6D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768551 5 As dyz 22 -0.433568 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.227409D-01 Symmetry=b1g + MO Center= -3.1D-34, -1.7D-34, 4.3D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768551 5 As dxy 19 -0.433567 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.227424D-01 Symmetry=ag + MO Center= 4.6D-26, -9.0D-26, -2.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986250 5 As dyy 24 -0.722027 5 As dxx + 29 -0.264335 5 As dzz 21 -0.241795 5 As dyy + 18 0.176996 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.117739D+00 Symmetry=ag + MO Center= 1.1D-25, 9.1D-26, 6.3D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.446416 5 As s 24 -1.820751 5 As dxx + 27 -1.820757 5 As dyy 29 -1.820745 5 As dzz + 4 0.769987 5 As s 3 -0.630781 5 As s + 2 0.179830 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.770587D+01 Symmetry=b2u + MO Center= 1.3D-28, -1.5D-15, 1.1D-29, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993080 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.851297D+00 Symmetry=ag + MO Center= 1.3D-10, 1.2D-10, 7.0D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.139866 5 As s 2 -0.487695 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.936964D+00 Symmetry=b1u + MO Center= 4.3D-23, 4.3D-23, 5.3D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084868 5 As pz 8 0.433315 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.936962D+00 Symmetry=b3u + MO Center= -1.2D-10, -3.8D-21, -9.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084868 5 As px 6 0.433315 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.936961D+00 Symmetry=b2u + MO Center= -3.6D-21, -1.1D-10, -8.9D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084869 5 As py 7 0.433315 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.575429D+00 Symmetry=ag + MO Center= -3.0D-25, -1.1D-25, -1.4D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958568 5 As dzz 18 -0.701712 5 As dxx + 21 -0.256855 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.575428D+00 Symmetry=b2g + MO Center= 1.2D-21, 7.1D-32, -3.5D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718852 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.575427D+00 Symmetry=b3g + MO Center= 6.9D-32, 1.2D-21, -3.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718852 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.575426D+00 Symmetry=b1g + MO Center= -1.8D-21, -1.8D-21, 2.8D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718853 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.575426D+00 Symmetry=ag + MO Center= -8.3D-26, 9.8D-26, 9.9D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958563 5 As dyy 18 -0.701725 5 As dxx + 23 -0.256838 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.550754D-01 Symmetry=ag + MO Center= -1.5D-25, -1.4D-25, 1.1D-25, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638233 5 As s 5 0.501274 5 As s + 3 -0.436028 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.323563D-01 Symmetry=b1u + MO Center= 8.9D-20, 8.9D-20, 1.1D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.765039 5 As pz 17 -0.370239 5 As pz + 11 -0.307244 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.323417D-01 Symmetry=b3u + MO Center= -1.5D-11, 7.9D-20, -1.2D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.765081 5 As px 15 -0.370193 5 As px + 9 -0.307255 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.323270D-01 Symmetry=b2u + MO Center= 7.9D-20, -1.5D-11, -1.2D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.765123 5 As py 16 -0.370148 5 As py + 10 -0.307267 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.030233D-01 Symmetry=ag + MO Center= -2.2D-25, -2.3D-25, 2.7D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.090689 5 As s 4 -1.748926 5 As s + 24 -0.577550 5 As dxx 27 -0.577593 5 As dyy + 29 -0.577507 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.106798D-01 Symmetry=b1u + MO Center= 4.3D-21, 4.3D-21, -1.3D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.265413 5 As pz 14 1.169394 5 As pz + 11 -0.325502 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.107138D-01 Symmetry=b3u + MO Center= 7.0D-12, 1.6D-21, -2.3D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.265427 5 As px 12 1.169367 5 As px + 9 -0.325491 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.107477D-01 Symmetry=b2u + MO Center= 1.6D-21, 7.0D-12, -2.4D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.265440 5 As py 13 1.169339 5 As py + 10 -0.325480 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.233541D-01 Symmetry=ag + MO Center= 2.0D-26, 5.5D-27, 9.2D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986544 5 As dzz 24 -0.722164 5 As dxx + 27 -0.264293 5 As dyy 23 -0.235515 5 As dzz + 18 0.172416 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.233556D-01 Symmetry=b2g + MO Center= -4.8D-35, -1.5D-36, 1.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768978 5 As dxz 20 -0.422319 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.233639D-01 Symmetry=b3g + MO Center= -1.1D-36, -1.3D-36, -4.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768978 5 As dyz 22 -0.422318 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.233722D-01 Symmetry=b1g + MO Center= 5.3D-35, -6.1D-37, -7.7D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768978 5 As dxy 19 -0.422318 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.233737D-01 Symmetry=ag + MO Center= 3.9D-28, 1.2D-26, -1.1D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986494 5 As dyy 24 -0.722201 5 As dxx + 29 -0.264381 5 As dzz 21 -0.235520 5 As dyy + 18 0.172406 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.178124D+00 Symmetry=ag + MO Center= -2.3D-25, -4.1D-25, 9.3D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.442922 5 As s 24 -1.822004 5 As dxx + 27 -1.822010 5 As dyy 29 -1.821998 5 As dzz + 4 0.754053 5 As s 3 -0.622029 5 As s + 2 0.176818 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.584919 -10.463410 -3.121509 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.584685 -10.463213 -3.121472 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.585153 -10.463608 -3.121545 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.455 -0.132 8.782 + 2 2 15 17 b3g -0.455 -0.132 8.782 + 3 2 15 18 b2g -0.455 -0.132 8.782 + 4 1 18 19 b2g -0.221 0.154 10.195 + 5 1 17 19 b3g -0.221 0.154 10.195 + 6 1 16 19 b1g -0.221 0.154 10.196 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 2.4 + 2 12 0 0.91E-02 0.37E-01 2.7 + 3 18 3 0.15E-03 0.64E-04 2.7 + 4 21 6 0.28E-05 0.43E-08 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.567093647375 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.333704086 a.u. 9.0806 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.59349 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07836 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06163 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.05110 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.19289 + Occ. 16 alpha b1u --- Virt. 27 alpha ag 0.05168 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.17295 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.17296 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94467 + ---------------------------------------------------------------------------- + Root 2 b3g 0.333718219 a.u. 9.0809 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.59355 Y -0.00001 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07838 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06162 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.17295 + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.05123 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.14123 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.14121 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.17296 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.94466 + ---------------------------------------------------------------------------- + Root 3 b2g 0.333732349 a.u. 9.0813 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.59360 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07840 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06161 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.17295 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.17296 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.05136 + Occ. 18 alpha b2u --- Virt. 23 alpha ag 0.05170 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.19293 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94465 + ---------------------------------------------------------------------------- + Root 4 b2g 0.371137553 a.u. 10.0992 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.88277 Z 0.00001 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.19281 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99816 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.05293 + ---------------------------------------------------------------------------- + Root 5 b3g 0.371149875 a.u. 10.0995 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X -0.88293 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.19289 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.99817 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.05281 + ---------------------------------------------------------------------------- + Root 6 b1g 0.371162200 a.u. 10.0998 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.88308 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.19296 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99818 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.05270 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.567093647375 + Excitation energy = 0.333704086131 + Excited state energy = -2235.233389561244 + + + Task times cpu: 16.7s wall: 16.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1271.3 + Time prior to 1st pass: 1271.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2998369870 -2.24D+03 1.66D-02 3.58D-02 1272.3 + 4.82D-03 2.09D-02 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.3168774701 -1.70D-02 3.44D-03 2.02D-03 1273.3 + 2.75D-03 1.25D-03 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.3179278363 -1.05D-03 8.22D-04 2.27D-04 1274.3 + 4.17D-04 2.07D-04 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.3180251344 -9.73D-05 4.30D-05 3.81D-07 1275.3 + 6.70D-05 3.13D-07 + d= 0,ls=0.0,diis 5 -2235.3180254445 -3.10D-07 2.54D-06 3.77D-09 1276.3 + 1.13D-05 9.00D-09 + d= 0,ls=0.0,diis 6 -2235.3180254502 -5.72D-09 2.25D-07 8.91D-12 1277.3 + 1.65D-07 1.34D-12 + + + Total DFT energy = -2235.318025450199 + One electron energy = -3111.516687441822 + Coulomb energy = 959.034186261990 + Exchange-Corr. energy = -82.835524270367 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022587 + + Total iterative time = 6.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.832976D+01 Symmetry=b2u + MO Center= 6.4D-24, -1.9D-12, 6.3D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992988 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.170925D+00 Symmetry=ag + MO Center= 8.0D-11, 7.8D-11, -1.2D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.149174 5 As s 2 -0.486618 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.196743D+00 Symmetry=b1u + MO Center= 4.5D-22, 4.5D-22, 7.2D-12, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084459 5 As pz 8 0.433427 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.196742D+00 Symmetry=b3u + MO Center= -7.0D-11, 9.7D-23, -4.8D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084459 5 As px 6 0.433427 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.196741D+00 Symmetry=b2u + MO Center= 9.4D-23, -6.8D-11, -4.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084459 5 As py 7 0.433427 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.725244D+00 Symmetry=ag + MO Center= -2.6D-25, -9.4D-26, -2.9D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957314 5 As dzz 18 -0.700796 5 As dxx + 21 -0.256517 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.725244D+00 Symmetry=b2g + MO Center= 3.3D-21, 5.1D-32, -4.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716605 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.725243D+00 Symmetry=b3g + MO Center= 5.0D-32, 3.3D-21, -4.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716605 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.725242D+00 Symmetry=b1g + MO Center= -5.9D-22, -5.8D-22, -5.5D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716605 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.725242D+00 Symmetry=ag + MO Center= 2.6D-27, -5.0D-27, 7.7D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957310 5 As dyy 18 -0.700806 5 As dxx + 23 -0.256505 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.189157D-01 Symmetry=ag + MO Center= -3.9D-09, -4.0D-09, 4.1D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635258 5 As s 5 0.419918 5 As s + 3 -0.405437 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.615376D-01 Symmetry=b1u + MO Center= 5.2D-18, 5.3D-18, -4.1D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.828169 5 As pz 11 -0.325594 5 As pz + 17 -0.300114 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.615260D-01 Symmetry=b3u + MO Center= 3.9D-09, 4.1D-18, -5.0D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.828205 5 As px 9 -0.325603 5 As px + 15 -0.300074 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.615143D-01 Symmetry=b2u + MO Center= 4.2D-18, 4.0D-09, -5.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.828240 5 As py 10 -0.325613 5 As py + 16 -0.300033 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.840150D-01 Symmetry=ag + MO Center= -2.4D-24, -4.9D-24, 4.2D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.125234 5 As s 4 -1.740894 5 As s + 24 -0.594605 5 As dxx 27 -0.594660 5 As dyy + 29 -0.594550 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.865115D-01 Symmetry=b1u + MO Center= 2.9D-19, 2.9D-19, -3.5D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283854 5 As pz 14 1.125573 5 As pz + 11 -0.308578 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.865459D-01 Symmetry=b3u + MO Center= 2.8D-11, 2.0D-19, -2.4D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283863 5 As px 12 1.125546 5 As px + 9 -0.308568 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.865803D-01 Symmetry=b2u + MO Center= 1.9D-19, 2.8D-11, -2.4D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.283873 5 As py 13 1.125520 5 As py + 10 -0.308557 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.718750D-01 Symmetry=ag + MO Center= 3.3D-25, 2.4D-25, 1.3D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986359 5 As dzz 24 -0.722027 5 As dxx + 27 -0.264229 5 As dyy 23 -0.240558 5 As dzz + 18 0.176110 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.718765D-01 Symmetry=b2g + MO Center= 1.8D-33, -6.7D-36, -2.2D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768640 5 As dxz 20 -0.431364 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.718841D-01 Symmetry=b3g + MO Center= 6.3D-36, 7.0D-34, 4.1D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768640 5 As dyz 22 -0.431364 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.718918D-01 Symmetry=b1g + MO Center= 2.2D-33, 1.5D-33, -5.5D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768640 5 As dxy 19 -0.431363 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.718932D-01 Symmetry=ag + MO Center= -3.0D-25, -5.2D-25, 1.8D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986303 5 As dyy 24 -0.722062 5 As dxx + 29 -0.264344 5 As dzz 21 -0.240566 5 As dyy + 18 0.176097 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.186658D+00 Symmetry=ag + MO Center= -2.9D-25, 4.4D-25, 5.7D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.424127 5 As s 24 -1.817782 5 As dxx + 27 -1.817787 5 As dyy 29 -1.817776 5 As dzz + 4 0.788614 5 As s 3 -0.619411 5 As s + 2 0.181672 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.832428D+01 Symmetry=b2u + MO Center= 7.0D-24, -1.7D-12, 6.9D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992982 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.162587D+00 Symmetry=ag + MO Center= 7.5D-11, 7.3D-11, 1.8D-12, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.148161 5 As s 2 -0.486770 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.186296D+00 Symmetry=b1u + MO Center= -7.0D-23, -7.0D-23, -6.6D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084711 5 As pz 8 0.433520 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.186295D+00 Symmetry=b3u + MO Center= -6.9D-11, -1.8D-21, -3.4D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084711 5 As px 6 0.433520 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.186293D+00 Symmetry=b2u + MO Center= -1.7D-21, -6.7D-11, -3.3D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084711 5 As py 7 0.433520 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.715269D+00 Symmetry=ag + MO Center= -4.4D-26, -1.6D-26, -1.7D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958972 5 As dzz 18 -0.702008 5 As dxx + 21 -0.256965 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.715269D+00 Symmetry=b2g + MO Center= 4.5D-22, 1.7D-32, -1.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719578 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.715268D+00 Symmetry=b3g + MO Center= 1.7D-32, 4.5D-22, -1.4D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719578 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.715267D+00 Symmetry=b1g + MO Center= -9.2D-22, -9.1D-22, 1.5D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719578 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.715267D+00 Symmetry=ag + MO Center= -1.7D-26, 1.5D-26, 1.5D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958967 5 As dyy 18 -0.702022 5 As dxx + 23 -0.256946 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.987551D-01 Symmetry=ag + MO Center= -2.1D-26, -1.8D-26, 1.5D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636449 5 As s 5 0.483204 5 As s + 3 -0.430090 5 As s + + Vector 16 Occ=0.000000D+00 E=-9.897055D-02 Symmetry=b1u + MO Center= 4.4D-20, 4.4D-20, 7.8D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.720477 5 As pz 17 -0.417611 5 As pz + 11 -0.295050 5 As pz + + Vector 17 Occ=0.000000D+00 E=-9.895474D-02 Symmetry=b3u + MO Center= -9.8D-12, 3.8D-20, -5.5D-20, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.720522 5 As px 15 -0.417564 5 As px + 9 -0.295063 5 As px + + Vector 18 Occ=0.000000D+00 E=-9.893892D-02 Symmetry=b2u + MO Center= 3.8D-20, -9.9D-12, -5.6D-20, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.720568 5 As py 16 -0.417517 5 As py + 10 -0.295076 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.314767D-01 Symmetry=ag + MO Center= -1.3D-25, -1.3D-25, 2.3D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.134599 5 As s 4 -1.738747 5 As s + 24 -0.600703 5 As dxx 27 -0.600742 5 As dyy + 29 -0.600664 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.419368D-01 Symmetry=b1u + MO Center= 3.3D-22, 3.3D-22, -8.7D-12, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.250580 5 As pz 14 1.197366 5 As pz + 11 -0.337090 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.419698D-01 Symmetry=b3u + MO Center= 4.5D-12, 1.2D-22, -1.8D-22, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.250596 5 As px 12 1.197339 5 As px + 9 -0.337078 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.420027D-01 Symmetry=b2u + MO Center= 1.2D-22, 4.6D-12, -1.8D-22, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.250611 5 As py 13 1.197312 5 As py + 10 -0.337067 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.680855D-01 Symmetry=ag + MO Center= -8.0D-27, 3.7D-27, 4.1D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986599 5 As dzz 24 -0.722205 5 As dxx + 27 -0.264310 5 As dyy 23 -0.233863 5 As dzz + 18 0.171206 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.680870D-01 Symmetry=b2g + MO Center= -1.8D-35, -5.2D-37, 1.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769077 5 As dxz 20 -0.419356 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.680953D-01 Symmetry=b3g + MO Center= 7.6D-37, -4.1D-37, 1.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769077 5 As dyz 22 -0.419355 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.681036D-01 Symmetry=b1g + MO Center= -2.0D-35, -2.6D-35, 2.0D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769077 5 As dxy 19 -0.419355 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.681051D-01 Symmetry=ag + MO Center= -7.6D-27, 2.4D-26, 3.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986550 5 As dyy 24 -0.722241 5 As dxx + 29 -0.264393 5 As dzz 21 -0.233868 5 As dyy + 18 0.171196 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.236617D+00 Symmetry=ag + MO Center= -2.2D-25, -3.4D-26, -9.1D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.407997 5 As s 24 -1.816392 5 As dxx + 27 -1.816398 5 As dyy 29 -1.816385 5 As dzz + 4 0.783554 5 As s 3 -0.611427 5 As s + 2 0.179927 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.996 0.996 1.000 0.996 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.996 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.592136 -10.472798 -3.119337 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.591906 -10.472606 -3.119301 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.592365 -10.472991 -3.119374 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.499 -0.099 10.879 + 2 2 15 17 b3g -0.499 -0.099 10.879 + 3 2 15 18 b2g -0.499 -0.099 10.880 + 4 1 18 19 b2g -0.262 0.184 12.123 + 5 1 17 19 b3g -0.262 0.184 12.124 + 6 1 16 19 b1g -0.262 0.184 12.124 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.7 + 2 12 0 0.18E-01 0.34E-01 4.3 + 3 18 0 0.95E-03 0.56E-03 4.3 + 4 24 6 0.58E-04 0.40E-06 4.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.318025450199 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.324160275 a.u. 8.8209 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z 0.62637 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08479 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06100 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.05794 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18604 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16681 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16681 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94845 + ---------------------------------------------------------------------------- + Root 2 b3g 0.324173960 a.u. 8.8212 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.62640 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08480 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06099 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16680 + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.05804 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13621 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13619 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16681 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94844 + ---------------------------------------------------------------------------- + Root 3 b2g 0.324187643 a.u. 8.8216 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.62643 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08481 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u 0.06099 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16681 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16681 + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.05813 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18607 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.94843 + ---------------------------------------------------------------------------- + Root 4 b2g 0.377287045 a.u. 10.2665 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.86914 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19000 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99727 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.06186 + ---------------------------------------------------------------------------- + Root 5 b3g 0.377299099 a.u. 10.2668 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.86928 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19007 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99727 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.06178 + ---------------------------------------------------------------------------- + Root 6 b1g 0.377311153 a.u. 10.2672 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.86942 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19014 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99728 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.06169 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.318025450199 + Excitation energy = 0.324160274877 + Excited state energy = -2234.993865175322 + + + Task times cpu: 23.6s wall: 23.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1294.9 + Time prior to 1st pass: 1294.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12795524 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2239.5222570216 -2.24D+03 2.04D-02 3.52D-02 1295.9 + 6.23D-03 2.36D-02 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2239.5371162904 -1.49D-02 6.89D-03 6.06D-03 1296.9 + 4.15D-03 3.64D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2239.5407053027 -3.59D-03 1.14D-03 4.62D-04 1297.9 + 6.03D-04 3.99D-04 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2239.5409153909 -2.10D-04 1.17D-04 1.24D-06 1298.9 + 5.21D-05 5.30D-07 + d= 0,ls=0.0,diis 5 -2239.5409164623 -1.07D-06 5.96D-06 7.29D-09 1299.9 + 5.79D-06 4.57D-09 + d= 0,ls=0.0,diis 6 -2239.5409164673 -4.94D-09 7.38D-08 1.01D-12 1300.9 + 3.64D-08 8.17D-14 + + + Total DFT energy = -2239.540916467279 + One electron energy = -3112.220183397782 + Coulomb energy = 959.783366556694 + Exchange-Corr. energy = -87.104099626191 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022086 + + Total iterative time = 6.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.783856D+01 Symmetry=b2u + MO Center= -3.2D-24, 7.1D-13, -3.3D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993431 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.937285D+00 Symmetry=ag + MO Center= -6.0D-28, -5.9D-28, -5.7D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.146749 5 As s 2 -0.487108 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.001197D+00 Symmetry=b1u + MO Center= -2.5D-23, -2.5D-23, 3.4D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.086031 5 As pz 8 0.432939 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.001196D+00 Symmetry=b3u + MO Center= 3.4D-13, -2.6D-23, -2.5D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.086031 5 As px 6 0.432939 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.001195D+00 Symmetry=b2u + MO Center= -2.6D-23, 3.4D-13, -2.5D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.086031 5 As py 7 0.432939 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.620015D+00 Symmetry=ag + MO Center= -1.4D-27, -5.1D-28, 1.9D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958136 5 As dzz 18 -0.701399 5 As dxx + 21 -0.256737 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.620015D+00 Symmetry=b2g + MO Center= -3.3D-23, 2.6D-35, -3.0D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.718080 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.620014D+00 Symmetry=b3g + MO Center= 2.6D-35, -3.3D-23, -3.0D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.718080 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.620013D+00 Symmetry=b1g + MO Center= -3.1D-23, -3.1D-23, 2.8D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.718080 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.620013D+00 Symmetry=ag + MO Center= -7.9D-30, 2.3D-29, -4.2D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958133 5 As dyy 18 -0.701408 5 As dxx + 23 -0.256725 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.496492D-01 Symmetry=ag + MO Center= -7.4D-09, -7.4D-09, 7.3D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.647993 5 As s 5 0.398582 5 As s + 3 -0.391970 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.256718D-01 Symmetry=b1u + MO Center= 1.4D-17, 1.4D-17, -7.3D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.831538 5 As pz 11 -0.323552 5 As pz + 17 -0.296260 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.256595D-01 Symmetry=b3u + MO Center= 7.4D-09, 1.1D-17, -1.4D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.831574 5 As px 9 -0.323561 5 As px + 15 -0.296219 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.256472D-01 Symmetry=b2u + MO Center= 1.1D-17, 7.4D-09, -1.4D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.831610 5 As py 10 -0.323571 5 As py + 16 -0.296178 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.524605D-01 Symmetry=ag + MO Center= -1.9D-23, -2.1D-23, 2.4D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.106139 5 As s 4 -1.743645 5 As s + 24 -0.582779 5 As dxx 27 -0.582842 5 As dyy + 29 -0.582716 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.533429D-01 Symmetry=b1u + MO Center= 6.0D-19, 6.0D-19, 8.2D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.284742 5 As pz 14 1.123063 5 As pz + 11 -0.305242 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.533779D-01 Symmetry=b3u + MO Center= -7.6D-13, 3.9D-19, -4.8D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284752 5 As px 12 1.123037 5 As px + 9 -0.305232 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.534129D-01 Symmetry=b2u + MO Center= 3.9D-19, -6.9D-13, -4.8D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.284761 5 As py 13 1.123010 5 As py + 10 -0.305222 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.149990D-01 Symmetry=ag + MO Center= -7.0D-25, -9.1D-26, -5.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986489 5 As dzz 24 -0.722117 5 As dxx + 27 -0.264257 5 As dyy 23 -0.237260 5 As dzz + 18 0.173696 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.150005D-01 Symmetry=b2g + MO Center= 3.0D-33, 2.0D-35, 8.9D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768866 5 As dxz 20 -0.425450 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.150083D-01 Symmetry=b3g + MO Center= -2.0D-39, -2.9D-35, 3.8D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768866 5 As dyz 22 -0.425450 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.150162D-01 Symmetry=b1g + MO Center= -1.5D-33, -3.7D-33, 1.7D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768866 5 As dxy 19 -0.425449 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.150176D-01 Symmetry=ag + MO Center= -2.9D-25, 3.8D-25, -2.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986425 5 As dyy 24 -0.722157 5 As dxx + 29 -0.264384 5 As dzz 21 -0.237268 5 As dyy + 18 0.173682 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.116822D+00 Symmetry=ag + MO Center= 3.9D-26, -6.2D-25, 1.7D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.441815 5 As s 24 -1.820109 5 As dxx + 27 -1.820115 5 As dyy 29 -1.820102 5 As dzz + 4 0.776464 5 As s 3 -0.624105 5 As s + 2 0.178714 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.783416D+01 Symmetry=b2u + MO Center= -6.2D-24, 8.3D-13, -6.1D-24, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993435 5 As py + + Vector 6 Occ=1.000000D+00 E=-6.933345D+00 Symmetry=ag + MO Center= 5.6D-11, 5.6D-11, 6.2D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.144903 5 As s 2 -0.487254 5 As s + + Vector 7 Occ=1.000000D+00 E=-4.996692D+00 Symmetry=b1u + MO Center= -5.1D-21, -5.0D-21, -5.9D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.086362 5 As pz 8 0.433037 5 As pz + + Vector 8 Occ=1.000000D+00 E=-4.996691D+00 Symmetry=b3u + MO Center= -4.7D-11, -2.3D-21, -4.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.086362 5 As px 6 0.433037 5 As px + + Vector 9 Occ=1.000000D+00 E=-4.996690D+00 Symmetry=b2u + MO Center= -2.3D-21, -4.7D-11, -4.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.086362 5 As py 7 0.433037 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.612976D+00 Symmetry=ag + MO Center= -1.5D-25, -5.5D-26, -6.4D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959716 5 As dzz 18 -0.702553 5 As dxx + 21 -0.257163 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.612976D+00 Symmetry=b2g + MO Center= 1.1D-21, 8.5D-32, -3.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.720912 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.612975D+00 Symmetry=b3g + MO Center= 8.4D-32, 1.1D-21, -3.9D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.720912 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.612974D+00 Symmetry=b1g + MO Center= -2.6D-21, -2.6D-21, 1.3D-32, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.720912 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.612973D+00 Symmetry=ag + MO Center= -5.2D-26, 7.0D-26, 3.2D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959712 5 As dyy 18 -0.702566 5 As dxx + 23 -0.257146 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.526122D-01 Symmetry=ag + MO Center= 2.3D-25, 2.3D-25, -1.7D-25, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.631557 5 As s 5 0.515655 5 As s + 3 -0.430323 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.319751D-01 Symmetry=b1u + MO Center= 1.1D-19, 1.1D-19, 1.2D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.751370 5 As pz 17 -0.384943 5 As pz + 11 -0.300805 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.319601D-01 Symmetry=b3u + MO Center= -1.6D-11, 9.8D-20, -1.4D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.751414 5 As px 15 -0.384896 5 As px + 9 -0.300817 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.319451D-01 Symmetry=b2u + MO Center= 9.8D-20, -1.6D-11, -1.5D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.751457 5 As py 16 -0.384849 5 As py + 10 -0.300829 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.989107D-01 Symmetry=ag + MO Center= -1.7D-25, -2.8D-25, 5.6D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.103982 5 As s 4 -1.748250 5 As s + 24 -0.585721 5 As dxx 27 -0.585762 5 As dyy + 29 -0.585680 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.071858D-01 Symmetry=b1u + MO Center= 3.9D-21, 3.9D-21, -1.5D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.261011 5 As pz 14 1.178199 5 As pz + 11 -0.326580 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.072196D-01 Symmetry=b3u + MO Center= 7.5D-12, 1.4D-21, -2.1D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.261026 5 As px 12 1.178171 5 As px + 9 -0.326569 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.072534D-01 Symmetry=b2u + MO Center= 1.4D-21, 7.5D-12, -2.1D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.261040 5 As py 13 1.178143 5 As py + 10 -0.326558 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.230923D-01 Symmetry=ag + MO Center= -1.7D-26, -1.2D-26, -9.6D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986696 5 As dzz 24 -0.722274 5 As dxx + 27 -0.264334 5 As dyy 23 -0.230790 5 As dzz + 18 0.168957 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.230938D-01 Symmetry=b2g + MO Center= -2.8D-36, 1.7D-36, -9.4D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769249 5 As dxz 20 -0.413847 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.231022D-01 Symmetry=b3g + MO Center= 3.9D-37, -9.4D-37, -1.3D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769249 5 As dyz 22 -0.413847 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.231105D-01 Symmetry=b1g + MO Center= 6.4D-35, 6.4D-35, 8.9D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769249 5 As dxy 19 -0.413846 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.231120D-01 Symmetry=ag + MO Center= 5.9D-27, 1.9D-27, -4.4D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986645 5 As dyy 24 -0.722312 5 As dxx + 29 -0.264421 5 As dzz 21 -0.230796 5 As dyy + 18 0.168948 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.176580D+00 Symmetry=ag + MO Center= -3.6D-25, -1.4D-25, -4.6D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.429941 5 As s 24 -1.820185 5 As dxx + 27 -1.820191 5 As dyy 29 -1.820178 5 As dzz + 4 0.763802 5 As s 3 -0.613205 5 As s + 2 0.175953 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.537123 -10.414842 -3.122281 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.536891 -10.414647 -3.122244 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.537356 -10.415037 -3.122318 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26209871 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.453 -0.132 8.725 + 2 2 15 17 b3g -0.453 -0.132 8.725 + 3 2 15 18 b2g -0.453 -0.132 8.726 + 4 1 18 19 b2g -0.226 0.152 10.289 + 5 1 17 19 b3g -0.226 0.152 10.289 + 6 1 16 19 b1g -0.226 0.152 10.290 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 2.4 + 2 12 0 0.11E-01 0.38E-01 2.7 + 3 18 3 0.12E-03 0.12E-03 2.7 + 4 21 6 0.34E-05 0.37E-08 1.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2239.540916467279 a.u. + = 3.7509 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.328712005 a.u. 8.9447 eV + = 3.7514 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.57641 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07281 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u 0.06020 + Occ. 16 alpha b1u --- Virt. 23 alpha ag 0.19658 + Occ. 16 alpha b1u --- Virt. 27 alpha ag -0.05267 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g 0.17626 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g 0.17627 + Occ. 15 beta ag --- Virt. 16 beta b1u -0.94350 + ---------------------------------------------------------------------------- + Root 2 b3g 0.328726204 a.u. 8.9451 eV + = 3.7514 + ---------------------------------------------------------------------------- + Transition Moments X 0.57644 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07282 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u -0.06019 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.17626 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.14393 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.14391 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.17627 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94349 + ---------------------------------------------------------------------------- + Root 3 b2g 0.328740401 a.u. 8.9455 eV + = 3.7514 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.57648 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07283 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06018 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.17627 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.17627 + Occ. 18 alpha b2u --- Virt. 23 alpha ag 0.05269 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.19662 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94348 + ---------------------------------------------------------------------------- + Root 4 b2g 0.373300621 a.u. 10.1580 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.87885 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19222 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99846 + ---------------------------------------------------------------------------- + Root 5 b3g 0.373312910 a.u. 10.1584 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.87899 Y 0.00000 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19229 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99846 + ---------------------------------------------------------------------------- + Root 6 b1g 0.373325201 a.u. 10.1587 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z -0.87914 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19236 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99847 + + Target root = 1 + Target symmetry = none + Ground state energy = -2239.540916467279 + Excitation energy = 0.328712004600 + Excited state energy = -2239.212204462679 + + + Task times cpu: 16.6s wall: 16.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1311.0 + Time prior to 1st pass: 1311.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799336 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.1378985348 -2.24D+03 1.92D-02 5.81D-02 1311.8 + 5.57D-03 4.19D-02 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.1546290821 -1.67D-02 6.59D-03 3.60D-03 1312.5 + 3.82D-03 1.80D-03 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.1567737839 -2.14D-03 1.71D-03 8.22D-04 1313.3 + 8.81D-04 5.99D-04 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.1571837641 -4.10D-04 9.31D-05 8.78D-07 1314.0 + 3.14D-05 2.52D-07 + d= 0,ls=0.0,diis 5 -2235.1571844229 -6.59D-07 2.89D-06 2.21D-09 1314.7 + 4.59D-06 2.16D-09 + + + Total DFT energy = -2235.157184422860 + One electron energy = -3111.470516180805 + Coulomb energy = 958.981735933880 + Exchange-Corr. energy = -82.668404175934 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022561 + + Total iterative time = 3.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.829533D+01 Symmetry=b2u + MO Center= -2.9D-25, 7.9D-14, -2.9D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992961 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.094798D+00 Symmetry=ag + MO Center= -4.7D-28, -4.7D-28, -4.7D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140859 5 As s 2 -0.487435 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.134768D+00 Symmetry=b1u + MO Center= -1.6D-23, -1.6D-23, 2.7D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084041 5 As pz 8 0.433349 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.134767D+00 Symmetry=b3u + MO Center= 2.7D-13, -1.7D-23, -1.6D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084041 5 As px 6 0.433349 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.134767D+00 Symmetry=b2u + MO Center= -1.7D-23, 2.8D-13, -1.6D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084041 5 As py 7 0.433349 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.675629D+00 Symmetry=ag + MO Center= 1.3D-28, 2.4D-29, -9.6D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957097 5 As dzz 18 -0.700639 5 As dxx + 21 -0.256458 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.675629D+00 Symmetry=b2g + MO Center= -2.0D-23, 1.3D-35, -2.0D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716217 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.675628D+00 Symmetry=b3g + MO Center= 1.3D-35, -2.0D-23, -2.0D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716217 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.675628D+00 Symmetry=b1g + MO Center= -2.0D-23, -2.0D-23, 1.4D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716217 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.675628D+00 Symmetry=ag + MO Center= -1.0D-29, 9.9D-29, 2.7D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957094 5 As dyy 18 -0.700647 5 As dxx + 23 -0.256448 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.749257D-01 Symmetry=ag + MO Center= -6.7D-09, -6.1D-09, 6.1D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.648789 5 As s 3 -0.410249 5 As s + 5 0.405496 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.292767D-01 Symmetry=b1u + MO Center= 1.1D-17, 9.7D-18, -6.2D-09, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.827768 5 As pz 11 -0.326231 5 As pz + 17 -0.300572 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.292646D-01 Symmetry=b3u + MO Center= 6.7D-09, 9.8D-18, -1.2D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.827804 5 As px 9 -0.326241 5 As px + 15 -0.300531 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.292526D-01 Symmetry=b2u + MO Center= 8.9D-18, 6.1D-09, -9.6D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.827840 5 As py 10 -0.326251 5 As py + 16 -0.300490 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.578797D-01 Symmetry=ag + MO Center= 1.0D-24, -9.2D-25, 4.8D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.097128 5 As s 4 -1.744069 5 As s + 24 -0.577839 5 As dxx 27 -0.577896 5 As dyy + 29 -0.577783 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.624259D-01 Symmetry=b1u + MO Center= 4.5D-19, 4.0D-19, 6.3D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.283748 5 As pz 14 1.125871 5 As pz + 11 -0.309367 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.624608D-01 Symmetry=b3u + MO Center= -5.3D-12, 3.1D-19, -3.8D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.283758 5 As px 12 1.125844 5 As px + 9 -0.309357 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.624956D-01 Symmetry=b2u + MO Center= 3.0D-19, -5.0D-12, -3.2D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.283767 5 As py 13 1.125818 5 As py + 10 -0.309346 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.399588D-01 Symmetry=ag + MO Center= 8.0D-25, 1.8D-25, 2.7D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986324 5 As dzz 24 -0.722002 5 As dxx + 27 -0.264219 5 As dyy 23 -0.241417 5 As dzz + 18 0.176739 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.399602D-01 Symmetry=b2g + MO Center= 2.3D-33, -2.9D-37, 1.5D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768578 5 As dxz 20 -0.432904 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.399678D-01 Symmetry=b3g + MO Center= 1.3D-37, 3.0D-35, -2.6D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768578 5 As dyz 22 -0.432903 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.399755D-01 Symmetry=b1g + MO Center= 1.1D-33, -3.0D-33, -1.6D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768578 5 As dxy 19 -0.432903 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.399769D-01 Symmetry=ag + MO Center= 3.3D-25, 2.7D-25, 1.3D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986268 5 As dyy 24 -0.722036 5 As dxx + 29 -0.264336 5 As dzz 21 -0.241424 5 As dyy + 18 0.176725 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.147358D+00 Symmetry=ag + MO Center= -1.6D-24, 2.6D-24, -2.5D-24, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.450390 5 As s 24 -1.822751 5 As dxx + 27 -1.822757 5 As dyy 29 -1.822745 5 As dzz + 4 0.770737 5 As s 3 -0.622713 5 As s + 2 0.180670 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.828986D+01 Symmetry=b2u + MO Center= -6.2D-30, 7.9D-17, 5.9D-31, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992954 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.086560D+00 Symmetry=ag + MO Center= 3.9D-11, 3.7D-11, 3.2D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.140238 5 As s 2 -0.487625 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.124307D+00 Symmetry=b1u + MO Center= -1.8D-21, -1.6D-21, -3.2D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084458 5 As pz 8 0.433497 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.124306D+00 Symmetry=b3u + MO Center= -3.2D-11, -6.6D-22, -1.8D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084458 5 As px 6 0.433497 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.124305D+00 Symmetry=b2u + MO Center= -6.4D-22, -3.1D-11, -1.6D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084458 5 As py 7 0.433497 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.664785D+00 Symmetry=ag + MO Center= -1.4D-26, -4.3D-27, -5.7D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958802 5 As dzz 18 -0.701884 5 As dxx + 21 -0.256919 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.664785D+00 Symmetry=b2g + MO Center= 9.1D-22, 2.3D-32, -2.1D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719273 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.664784D+00 Symmetry=b3g + MO Center= 2.1D-32, 8.1D-22, -1.7D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719273 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.664783D+00 Symmetry=b1g + MO Center= -1.0D-21, -1.2D-21, 1.2D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719273 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.664783D+00 Symmetry=ag + MO Center= -1.4D-26, 1.4D-26, 2.6D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958798 5 As dyy 18 -0.701897 5 As dxx + 23 -0.256901 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-4.619662D-01 Symmetry=ag + MO Center= 3.5D-26, 3.3D-26, -2.5D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.640576 5 As s 5 0.482792 5 As s + 3 -0.430833 5 As s + + Vector 16 Occ=0.000000D+00 E=-1.239160D-01 Symmetry=b1u + MO Center= 9.6D-20, 8.6D-20, 1.2D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.747431 5 As pz 17 -0.389158 5 As pz + 11 -0.303010 5 As pz + + Vector 17 Occ=0.000000D+00 E=-1.239006D-01 Symmetry=b3u + MO Center= -1.5D-11, 9.3D-20, -1.2D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.747474 5 As px 15 -0.389113 5 As px + 9 -0.303022 5 As px + + Vector 18 Occ=0.000000D+00 E=-1.238852D-01 Symmetry=b2u + MO Center= 8.4D-20, -1.3D-11, -1.0D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.747517 5 As py 16 -0.389067 5 As py + 10 -0.303034 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.099460D-01 Symmetry=ag + MO Center= -1.4D-25, -1.6D-25, 1.1D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.117638 5 As s 4 -1.742084 5 As s + 24 -0.591237 5 As dxx 27 -0.591277 5 As dyy + 29 -0.591196 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.198855D-01 Symmetry=b1u + MO Center= 2.8D-21, 2.5D-21, -1.2D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.259725 5 As pz 14 1.180730 5 As pz + 11 -0.330777 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.199192D-01 Symmetry=b3u + MO Center= 7.9D-12, 1.4D-21, -1.9D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.259739 5 As px 12 1.180703 5 As px + 9 -0.330766 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.199528D-01 Symmetry=b2u + MO Center= 1.3D-21, 7.4D-12, -1.6D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.259753 5 As py 13 1.180676 5 As py + 10 -0.330755 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.384180D-01 Symmetry=ag + MO Center= -1.6D-27, 5.2D-27, 8.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986577 5 As dzz 24 -0.722187 5 As dxx + 27 -0.264303 5 As dyy 23 -0.234558 5 As dzz + 18 0.171715 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.384195D-01 Symmetry=b2g + MO Center= 2.2D-35, 1.6D-36, -4.7D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769036 5 As dxz 20 -0.420603 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.384281D-01 Symmetry=b3g + MO Center= -1.4D-36, -2.5D-35, -4.5D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769036 5 As dyz 22 -0.420603 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.384367D-01 Symmetry=b1g + MO Center= -1.3D-35, 4.1D-37, -2.6D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769036 5 As dxy 19 -0.420602 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.384382D-01 Symmetry=ag + MO Center= 3.3D-29, 1.3D-28, -9.2D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986526 5 As dyy 24 -0.722225 5 As dxx + 29 -0.264388 5 As dzz 21 -0.234563 5 As dyy + 18 0.171706 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.206378D+00 Symmetry=ag + MO Center= -2.4D-26, -1.6D-26, 4.1D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.422642 5 As s 24 -1.818810 5 As dxx + 27 -1.818816 5 As dyy 29 -1.818803 5 As dzz + 4 0.772363 5 As s 3 -0.616409 5 As s + 2 0.179334 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.578064 -10.461374 -3.116690 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.577832 -10.461180 -3.116652 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.578296 -10.461569 -3.116727 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26213683 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.462 -0.124 9.199 + 2 2 15 17 b3g -0.462 -0.124 9.199 + 3 2 15 18 b2g -0.462 -0.124 9.200 + 4 1 18 19 b2g -0.229 0.158 10.534 + 5 1 17 19 b3g -0.229 0.158 10.535 + 6 1 16 19 b1g -0.229 0.158 10.535 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.2 + 2 12 0 0.13E-01 0.34E-01 3.8 + 3 18 3 0.19E-03 0.15E-03 3.8 + 4 21 6 0.50E-05 0.63E-08 2.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.157184422860 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.320770315 a.u. 8.7286 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z 0.63449 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08609 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06235 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18055 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16189 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16189 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.95212 + ---------------------------------------------------------------------------- + Root 2 b3g 0.320784210 a.u. 8.7290 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.63452 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08610 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06235 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16189 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13219 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13217 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16190 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.95211 + ---------------------------------------------------------------------------- + Root 3 b2g 0.320798102 a.u. 8.7294 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.63454 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08611 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06234 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16189 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16189 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18058 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.95210 + ---------------------------------------------------------------------------- + Root 4 b2g 0.373854577 a.u. 10.1731 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y -0.88299 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19432 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag -0.99831 + ---------------------------------------------------------------------------- + Root 5 b3g 0.373866757 a.u. 10.1734 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.88313 Y 0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19439 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99831 + ---------------------------------------------------------------------------- + Root 6 b1g 0.373878939 a.u. 10.1738 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.88326 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19445 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99831 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.157184422860 + Excitation energy = 0.320770315127 + Excited state energy = -2234.836414107733 + + + Task times cpu: 17.4s wall: 17.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1328.4 + Time prior to 1st pass: 1328.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799336 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.3722297762 -2.24D+03 1.61D-02 5.10D-02 1329.2 + 4.52D-03 3.51D-02 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.3907958119 -1.86D-02 2.34D-03 1.43D-03 1329.9 + 2.58D-03 9.74D-04 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.3914618483 -6.66D-04 7.23D-04 1.68D-04 1330.6 + 3.58D-04 1.54D-04 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.3915328997 -7.11D-05 5.87D-05 9.15D-07 1331.4 + 1.18D-04 1.09D-06 + d= 0,ls=0.0,diis 5 -2235.3915337746 -8.75D-07 5.30D-06 5.94D-09 1332.1 + 1.73D-05 1.90D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -2235.3915337876 -1.29D-08 4.45D-07 4.31D-11 1332.8 + 2.64D-07 2.13D-12 + + + Total DFT energy = -2235.391533787560 + One electron energy = -3111.476795212337 + Coulomb energy = 958.990241289693 + Exchange-Corr. energy = -82.904979864916 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022250 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.796153D+01 Symmetry=b2u + MO Center= 1.1D-29, -1.2D-16, -6.4D-30, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992887 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.125065D+00 Symmetry=ag + MO Center= 3.4D-13, 3.4D-13, 1.2D-13, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.139014 5 As s 2 -0.487583 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.185597D+00 Symmetry=b1u + MO Center= -1.1D-25, -1.1D-25, -1.7D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.083782 5 As pz 8 0.433420 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.185597D+00 Symmetry=b3u + MO Center= -2.5D-13, 1.8D-26, -1.6D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.083782 5 As px 6 0.433420 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.185596D+00 Symmetry=b2u + MO Center= 1.8D-26, -2.5D-13, -1.6D-25, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.083782 5 As py 7 0.433420 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.754038D+00 Symmetry=ag + MO Center= -5.5D-29, -2.3D-29, -5.4D-29, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957339 5 As dzz 18 -0.700814 5 As dxx + 21 -0.256525 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.754038D+00 Symmetry=b2g + MO Center= 2.8D-25, 3.9D-38, -3.3D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716650 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.754038D+00 Symmetry=b3g + MO Center= 3.9D-38, 2.8D-25, -3.3D-25, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716650 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.754037D+00 Symmetry=b1g + MO Center= -2.0D-26, -2.0D-26, -8.1D-41, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716650 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.754037D+00 Symmetry=ag + MO Center= -5.0D-29, 5.2D-29, -4.3D-30, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957335 5 As dyy 18 -0.700825 5 As dxx + 23 -0.256511 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.465842D-01 Symmetry=ag + MO Center= -4.5D-09, -4.5D-09, 4.4D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.629317 5 As s 5 0.419030 5 As s + 3 -0.401845 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.792353D-01 Symmetry=b1u + MO Center= 5.1D-18, 5.2D-18, -4.4D-09, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.833260 5 As pz 11 -0.328367 5 As pz + 17 -0.294294 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.792240D-01 Symmetry=b3u + MO Center= 4.4D-09, 4.2D-18, -5.2D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.833295 5 As px 9 -0.328377 5 As px + 15 -0.294254 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.792128D-01 Symmetry=b2u + MO Center= 4.3D-18, 4.5D-09, -5.3D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.833330 5 As py 10 -0.328386 5 As py + 16 -0.294214 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.977824D-01 Symmetry=b1u + MO Center= 2.3D-19, 2.3D-19, -2.6D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.285202 5 As pz 14 1.121812 5 As pz + 11 -0.308000 5 As pz + + Vector 20 Occ=0.000000D+00 E= 1.978167D-01 Symmetry=b3u + MO Center= 2.1D-11, 1.5D-19, -1.8D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.285211 5 As px 12 1.121787 5 As px + 9 -0.307990 5 As px + + Vector 21 Occ=0.000000D+00 E= 1.978510D-01 Symmetry=b2u + MO Center= 1.5D-19, 2.1D-11, -1.8D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.285220 5 As py 13 1.121761 5 As py + 10 -0.307980 5 As py + + Vector 22 Occ=0.000000D+00 E= 1.979639D-01 Symmetry=ag + MO Center= -4.4D-24, -3.3D-24, 7.1D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.144300 5 As s 4 -1.737742 5 As s + 24 -0.605502 5 As dxx 27 -0.605557 5 As dyy + 29 -0.605447 5 As dzz + + Vector 23 Occ=0.000000D+00 E= 3.856171D-01 Symmetry=ag + MO Center= -5.2D-26, -1.7D-26, -7.7D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986364 5 As dzz 24 -0.722029 5 As dxx + 27 -0.264230 5 As dyy 23 -0.240457 5 As dzz + 18 0.176037 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.856185D-01 Symmetry=b2g + MO Center= 7.7D-34, 2.4D-39, 7.7D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768648 5 As dxz 20 -0.431183 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.856262D-01 Symmetry=b3g + MO Center= 1.0D-37, 7.0D-34, -1.1D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768648 5 As dyz 22 -0.431183 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.856339D-01 Symmetry=b1g + MO Center= 2.0D-33, -2.7D-33, 2.7D-39, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768648 5 As dxy 19 -0.431183 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.856353D-01 Symmetry=ag + MO Center= 2.5D-26, -1.6D-26, -1.1D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986306 5 As dyy 24 -0.722066 5 As dxx + 29 -0.264346 5 As dzz 21 -0.240465 5 As dyy + 18 0.176023 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.209362D+00 Symmetry=ag + MO Center= -1.4D-24, 4.1D-26, 4.2D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.408739 5 As s 24 -1.815539 5 As dxx + 27 -1.815545 5 As dyy 29 -1.815534 5 As dzz + 4 0.804031 5 As s 3 -0.613460 5 As s + 2 0.184773 5 As s 18 -0.151593 5 As dxx + 21 -0.151592 5 As dyy 23 -0.151595 5 As dzz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.795717D+01 Symmetry=b2u + MO Center= -7.2D-25, 1.7D-13, -6.6D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992886 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.119133D+00 Symmetry=ag + MO Center= 7.8D-28, 7.7D-28, 7.8D-28, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.137971 5 As s 2 -0.487776 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.177358D+00 Symmetry=b1u + MO Center= -1.9D-23, -1.9D-23, 3.1D-13, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084032 5 As pz 8 0.433501 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.177357D+00 Symmetry=b3u + MO Center= 3.1D-13, -2.1D-23, -1.9D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084032 5 As px 6 0.433501 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.177355D+00 Symmetry=b2u + MO Center= -2.1D-23, 3.1D-13, -1.9D-23, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084032 5 As py 7 0.433501 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.745112D+00 Symmetry=ag + MO Center= -2.3D-27, -8.6D-28, 3.3D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.959170 5 As dzz 18 -0.702152 5 As dxx + 21 -0.257018 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.745112D+00 Symmetry=b2g + MO Center= -2.2D-23, 1.6D-35, -2.2D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719933 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.745111D+00 Symmetry=b3g + MO Center= 1.6D-35, -2.2D-23, -2.2D-23, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719933 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.745110D+00 Symmetry=b1g + MO Center= -2.4D-23, -2.4D-23, 1.9D-35, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719933 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.745110D+00 Symmetry=ag + MO Center= -1.0D-27, 1.5D-27, -3.6D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.959165 5 As dyy 18 -0.702167 5 As dxx + 23 -0.256999 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.095060D-01 Symmetry=ag + MO Center= -2.9D-09, -2.9D-09, 2.7D-09, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.628157 5 As s 5 0.491790 5 As s + 3 -0.429526 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.434199D-02 Symmetry=b1u + MO Center= 1.6D-18, 1.6D-18, -2.8D-09, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.694826 5 As pz 17 -0.444137 5 As pz + 11 -0.289047 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.432567D-02 Symmetry=b3u + MO Center= 3.0D-09, 1.3D-18, -1.7D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.694873 5 As px 15 -0.444089 5 As px + 9 -0.289060 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.430935D-02 Symmetry=b2u + MO Center= 1.3D-18, 3.0D-09, -1.7D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.694921 5 As py 16 -0.444040 5 As py + 10 -0.289074 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.425682D-01 Symmetry=ag + MO Center= -1.9D-24, -1.2D-24, -1.2D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.151884 5 As s 4 -1.737090 5 As s + 24 -0.611054 5 As dxx 27 -0.611091 5 As dyy + 29 -0.611017 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.547459D-01 Symmetry=b1u + MO Center= -1.2D-20, -1.2D-20, 1.2D-10, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.241409 5 As pz 14 1.212436 5 As pz + 11 -0.344381 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.547782D-01 Symmetry=b3u + MO Center= -8.8D-11, -6.3D-21, 8.4D-21, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.241426 5 As px 12 1.212409 5 As px + 9 -0.344370 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.548105D-01 Symmetry=b2u + MO Center= -6.4D-21, -9.0D-11, 8.5D-21, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.241443 5 As py 13 1.212381 5 As py + 10 -0.344358 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.868905D-01 Symmetry=ag + MO Center= -1.1D-25, -4.5D-26, -1.5D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986625 5 As dzz 24 -0.722224 5 As dxx + 27 -0.264319 5 As dyy 23 -0.233049 5 As dzz + 18 0.170610 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.868920D-01 Symmetry=b2g + MO Center= 9.3D-34, -4.1D-36, -1.9D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769124 5 As dxz 20 -0.417897 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.869002D-01 Symmetry=b3g + MO Center= -8.3D-36, 1.9D-34, 1.0D-33, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769124 5 As dyz 22 -0.417897 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.869083D-01 Symmetry=b1g + MO Center= -1.9D-34, -1.8D-34, -6.4D-36, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769124 5 As dxy 19 -0.417896 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.869098D-01 Symmetry=ag + MO Center= -2.8D-26, 9.1D-26, -2.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986577 5 As dyy 24 -0.722260 5 As dxx + 29 -0.264399 5 As dzz 21 -0.233054 5 As dyy + 18 0.170601 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.256381D+00 Symmetry=ag + MO Center= -5.1D-26, -6.9D-25, 7.5D-25, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.392813 5 As s 24 -1.814500 5 As dxx + 27 -1.814506 5 As dyy 29 -1.814494 5 As dzz + 4 0.798227 5 As s 3 -0.603797 5 As s + 2 0.182924 5 As s 18 -0.152757 5 As dxx + 21 -0.152756 5 As dyy 23 -0.152759 5 As dzz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 20 21 + overlap 1.000 1.000 1.000 1.000 1.000 0.993 0.993 0.993 0.993 0.993 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 22 19 23 24 25 26 27 28 29 + overlap 0.993 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.554229 -10.423749 -3.130480 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.554005 -10.423562 -3.130443 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.554453 -10.423937 -3.130516 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26213683 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.510 -0.084 11.569 + 2 2 15 17 b3g -0.510 -0.084 11.570 + 3 2 15 18 b2g -0.510 -0.084 11.570 + 4 1 18 19 b3u -0.279 0.198 12.980 + 5 1 17 19 b2u -0.279 0.198 12.980 + 6 1 16 19 au -0.279 0.198 12.980 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.1 + 2 12 0 0.48E-01 0.34E-01 3.7 + 3 18 0 0.14E-01 0.34E-02 3.7 + 4 24 0 0.22E-02 0.17E-03 3.8 + 5 30 2 0.22E-03 0.24E-05 3.9 + 6 34 6 0.44E-04 0.16E-07 3.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.391533787560 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.321810664 a.u. 8.7569 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.62742 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08446 + + Occ. 15 alpha ag --- Virt. 19 alpha b1u -0.05899 + Occ. 16 alpha b1u --- Virt. 22 alpha ag 0.05262 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18567 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16648 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16649 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94858 + ---------------------------------------------------------------------------- + Root 2 b3g 0.321824480 a.u. 8.7573 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.62744 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08446 + + Occ. 15 alpha ag --- Virt. 20 alpha b3u -0.05899 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g -0.16648 + Occ. 17 alpha b3u --- Virt. 22 alpha ag 0.05270 + Occ. 17 alpha b3u --- Virt. 23 alpha ag 0.13594 + Occ. 17 alpha b3u --- Virt. 27 alpha ag 0.13592 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g -0.16649 + Occ. 15 beta ag --- Virt. 17 beta b3u 0.94858 + ---------------------------------------------------------------------------- + Root 3 b2g 0.321838294 a.u. 8.7577 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.62746 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08447 + + Occ. 15 alpha ag --- Virt. 21 alpha b2u 0.05898 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g 0.16648 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g 0.16649 + Occ. 18 alpha b2u --- Virt. 22 alpha ag -0.05278 + Occ. 18 alpha b2u --- Virt. 27 alpha ag 0.18570 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.94857 + ---------------------------------------------------------------------------- + Root 4 b2u 0.383011841 a.u. 10.4223 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00142 XY 0.00000 XZ 1.81363 + Transition Moments YY -0.00141 YZ -0.00003 ZZ 0.00283 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 20 alpha b3u 0.70511 + Occ. 17 alpha b3u --- Virt. 19 alpha b1u 0.70861 + ---------------------------------------------------------------------------- + Root 5 au 0.383011890 a.u. 10.4223 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 1.04692 XY 0.00000 XZ 0.00245 + Transition Moments YY 1.04521 YZ -0.00001 ZZ -2.09527 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 19 alpha b1u -0.81637 + Occ. 17 alpha b3u --- Virt. 20 alpha b3u 0.40828 + Occ. 18 alpha b2u --- Virt. 21 alpha b2u 0.40764 + ---------------------------------------------------------------------------- + Root 6 b3u 0.383023573 a.u. 10.4226 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00003 + Transition Moments YY 0.00001 YZ 1.81356 ZZ -0.00001 + Dipole Oscillator Strength 0.00000 + + Occ. 16 alpha b1u --- Virt. 21 alpha b2u 0.70336 + Occ. 18 alpha b2u --- Virt. 19 alpha b1u 0.71035 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.391533787560 + Excitation energy = 0.321810663836 + Excited state energy = -2235.069723123724 + + + Task times cpu: 26.1s wall: 26.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + As user specified 11 29 5s4p2d + + + Symmetry analysis of basis + -------------------------- + + ag 11 + au 0 + b1g 2 + b1u 4 + b2g 2 + b2u 4 + b3g 2 + b3u 4 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 29 + number of shells: 11 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + As 1.15 112 6.0 590 + Grid pruning is: on + Number of quadrature shells: 112 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2233.62847735 + + Non-variational initial energy + ------------------------------ + + Total energy = -2233.361126 + 1-e energy = -3111.300435 + 2-e energy = 877.939308 + HOMO = -0.161638 + LUMO = -0.161623 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b1u + 21 b3u 22 b2u 23 ag 24 b2g 25 b3g + 26 b1g 27 ag 28 ag + + Time after variat. SCF: 1354.5 + Time prior to 1st pass: 1354.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 25 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.80 12799336 + Stack Space remaining (MW): 13.11 13106809 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2235.2652997681 -2.24D+03 1.57D-02 3.45D-02 1355.3 + 4.70D-03 1.91D-02 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -2235.2831746209 -1.79D-02 2.47D-03 1.50D-03 1356.0 + 2.37D-03 9.46D-04 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -2235.2838769933 -7.02D-04 6.58D-04 1.43D-04 1356.8 + 3.38D-04 1.39D-04 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -2235.2839370652 -6.01D-05 5.17D-05 7.39D-07 1357.5 + 1.04D-04 7.85D-07 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -2235.2839377460 -6.81D-07 4.94D-06 3.99D-09 1358.2 + 1.47D-05 1.34D-08 + d= 0,ls=0.0,diis 6 -2235.2839377554 -9.45D-09 3.34D-07 1.93D-11 1359.0 + 3.20D-07 5.44D-12 + + + Total DFT energy = -2235.283937755441 + One electron energy = -3111.455076043946 + Coulomb energy = 958.968964889300 + Exchange-Corr. energy = -82.797826600795 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 33.000000022542 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 6.0 6.0 + au 0.0 0.0 + b1g 1.0 1.0 + b1u 3.0 2.0 + b2g 1.0 1.0 + b2u 3.0 2.0 + b3g 1.0 1.0 + b3u 3.0 2.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 5 Occ=1.000000D+00 E=-4.834842D+01 Symmetry=b2u + MO Center= -2.0D-25, 6.0D-14, -2.0D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992980 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.198009D+00 Symmetry=ag + MO Center= 3.4D-11, 3.4D-11, 1.9D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.149287 5 As s 2 -0.486520 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.222614D+00 Symmetry=b1u + MO Center= -1.4D-21, -1.4D-21, -2.3D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084305 5 As pz 8 0.433395 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.222613D+00 Symmetry=b3u + MO Center= -2.5D-11, -1.1D-22, -1.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084305 5 As px 6 0.433395 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.222612D+00 Symmetry=b2u + MO Center= -1.1D-22, -2.5D-11, -1.5D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084305 5 As py 7 0.433395 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.748569D+00 Symmetry=ag + MO Center= -1.4D-26, -5.3D-27, -1.6D-26, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.957173 5 As dzz 18 -0.700693 5 As dxx + 21 -0.256480 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.748569D+00 Symmetry=b2g + MO Center= 2.4D-21, 3.4D-32, -3.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.716352 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.748568D+00 Symmetry=b3g + MO Center= 3.4D-32, 2.4D-21, -3.0D-21, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.716353 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.748567D+00 Symmetry=b1g + MO Center= -7.7D-22, -7.7D-22, -9.8D-34, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.716353 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.748567D+00 Symmetry=ag + MO Center= -4.8D-27, 7.8D-27, 7.2D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.957169 5 As dyy 18 -0.700703 5 As dxx + 23 -0.256467 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-6.440977D-01 Symmetry=ag + MO Center= 6.5D-26, 6.5D-26, -6.6D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.629451 5 As s 5 0.429442 5 As s + 3 -0.406616 5 As s + + Vector 16 Occ=1.000000D+00 E=-2.776851D-01 Symmetry=b1u + MO Center= 2.3D-19, 2.3D-19, 2.1D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.829353 5 As pz 11 -0.326239 5 As pz + 17 -0.298763 5 As pz + + Vector 17 Occ=1.000000D+00 E=-2.776737D-01 Symmetry=b3u + MO Center= -2.1D-11, 1.9D-19, -2.3D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.829388 5 As px 9 -0.326249 5 As px + 15 -0.298723 5 As px + + Vector 18 Occ=1.000000D+00 E=-2.776623D-01 Symmetry=b2u + MO Center= 1.9D-19, -2.1D-11, -2.3D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.829423 5 As py 10 -0.326258 5 As py + 16 -0.298683 5 As py + + Vector 19 Occ=0.000000D+00 E= 1.965440D-01 Symmetry=ag + MO Center= 6.0D-26, 3.1D-26, -1.3D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.132071 5 As s 4 -1.740569 5 As s + 24 -0.599091 5 As dxx 27 -0.599144 5 As dyy + 29 -0.599038 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 1.986232D-01 Symmetry=b1u + MO Center= 2.0D-20, 2.0D-20, -1.7D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.284169 5 As pz 14 1.124702 5 As pz + 11 -0.308434 5 As pz + + Vector 21 Occ=0.000000D+00 E= 1.986575D-01 Symmetry=b3u + MO Center= 1.3D-11, 1.3D-20, -1.5D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.284179 5 As px 12 1.124676 5 As px + 9 -0.308424 5 As px + + Vector 22 Occ=0.000000D+00 E= 1.986917D-01 Symmetry=b2u + MO Center= 1.3D-20, 1.3D-11, -1.6D-20, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.284188 5 As py 13 1.124650 5 As py + 10 -0.308413 5 As py + + Vector 23 Occ=0.000000D+00 E= 3.895293D-01 Symmetry=ag + MO Center= 8.4D-27, -5.1D-28, -2.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986336 5 As dzz 24 -0.722011 5 As dxx + 27 -0.264224 5 As dyy 23 -0.241117 5 As dzz + 18 0.176519 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 3.895307D-01 Symmetry=b2g + MO Center= -3.7D-36, -1.3D-37, -4.5D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.768600 5 As dxz 20 -0.432366 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 3.895384D-01 Symmetry=b3g + MO Center= -6.0D-38, 9.5D-35, -2.1D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.768600 5 As dyz 22 -0.432366 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 3.895460D-01 Symmetry=b1g + MO Center= 1.4D-34, 4.7D-35, -4.7D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.768600 5 As dxy 19 -0.432366 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 3.895474D-01 Symmetry=ag + MO Center= 1.1D-26, -1.5D-26, -2.0D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986281 5 As dyy 24 -0.722045 5 As dxx + 29 -0.264337 5 As dzz 21 -0.241125 5 As dyy + 18 0.176506 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.206627D+00 Symmetry=ag + MO Center= -7.5D-26, 1.1D-25, -3.8D-27, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.417416 5 As s 24 -1.816789 5 As dxx + 27 -1.816794 5 As dyy 29 -1.816783 5 As dzz + 4 0.793578 5 As s 3 -0.616976 5 As s + 2 0.182279 5 As s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 5 Occ=1.000000D+00 E=-4.834301D+01 Symmetry=b2u + MO Center= -3.3D-25, 8.6D-14, -3.3D-25, r^2= 1.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.992975 5 As py + + Vector 6 Occ=1.000000D+00 E=-7.189476D+00 Symmetry=ag + MO Center= 3.1D-11, 3.1D-11, 2.8D-11, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.148405 5 As s 2 -0.486673 5 As s + + Vector 7 Occ=1.000000D+00 E=-5.211918D+00 Symmetry=b1u + MO Center= -1.1D-21, -1.1D-21, -2.7D-11, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.084531 5 As pz 8 0.433480 5 As pz + + Vector 8 Occ=1.000000D+00 E=-5.211917D+00 Symmetry=b3u + MO Center= -2.7D-11, -7.1D-22, -1.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.084531 5 As px 6 0.433480 5 As px + + Vector 9 Occ=1.000000D+00 E=-5.211915D+00 Symmetry=b2u + MO Center= -7.1D-22, -2.7D-11, -1.1D-21, r^2= 1.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.084531 5 As py 7 0.433480 5 As py + + Vector 10 Occ=1.000000D+00 E=-1.738332D+00 Symmetry=ag + MO Center= -2.2D-27, -1.8D-27, 2.9D-27, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.958877 5 As dzz 18 -0.701937 5 As dxx + 21 -0.256939 5 As dyy + + Vector 11 Occ=1.000000D+00 E=-1.738332D+00 Symmetry=b2g + MO Center= 2.5D-22, 9.9D-33, -9.5D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.719406 5 As dxz + + Vector 12 Occ=1.000000D+00 E=-1.738331D+00 Symmetry=b3g + MO Center= 1.0D-32, 2.5D-22, -9.5D-22, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.719406 5 As dyz + + Vector 13 Occ=1.000000D+00 E=-1.738330D+00 Symmetry=b1g + MO Center= -7.4D-22, -7.4D-22, 1.9D-33, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.719406 5 As dxy + + Vector 14 Occ=1.000000D+00 E=-1.738330D+00 Symmetry=ag + MO Center= 7.0D-27, -8.4D-27, 3.4D-28, r^2= 1.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.958871 5 As dyy 18 -0.701952 5 As dxx + 23 -0.256920 5 As dzz + + Vector 15 Occ=1.000000D+00 E=-5.169869D-01 Symmetry=ag + MO Center= -2.0D-26, -1.9D-26, 1.2D-26, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637410 5 As s 5 0.480498 5 As s + 3 -0.429988 5 As s + + Vector 16 Occ=0.000000D+00 E=-8.624287D-02 Symmetry=b1u + MO Center= 2.9D-20, 2.9D-20, 6.1D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.706210 5 As pz 17 -0.432430 5 As pz + 11 -0.291375 5 As pz + + Vector 17 Occ=0.000000D+00 E=-8.622672D-02 Symmetry=b3u + MO Center= -8.0D-12, 2.5D-20, -3.8D-20, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.706257 5 As px 15 -0.432382 5 As px + 9 -0.291388 5 As px + + Vector 18 Occ=0.000000D+00 E=-8.621058D-02 Symmetry=b2u + MO Center= 2.5D-20, -8.0D-12, -3.8D-20, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.706303 5 As py 16 -0.432334 5 As py + 10 -0.291401 5 As py + + Vector 19 Occ=0.000000D+00 E= 2.424533D-01 Symmetry=ag + MO Center= -6.0D-26, -8.7D-26, 1.3D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.146293 5 As s 4 -1.735472 5 As s + 24 -0.606817 5 As dxx 27 -0.606855 5 As dyy + 29 -0.606779 5 As dzz + + Vector 20 Occ=0.000000D+00 E= 2.530693D-01 Symmetry=b1u + MO Center= -1.3D-22, -1.3D-22, -7.4D-12, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.245534 5 As pz 14 1.205837 5 As pz + 11 -0.340842 5 As pz + + Vector 21 Occ=0.000000D+00 E= 2.531019D-01 Symmetry=b3u + MO Center= 3.6D-12, -4.3D-23, 6.3D-23, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.245551 5 As px 12 1.205810 5 As px + 9 -0.340831 5 As px + + Vector 22 Occ=0.000000D+00 E= 2.531345D-01 Symmetry=b2u + MO Center= -4.2D-23, 3.6D-12, 6.3D-23, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.245567 5 As py 13 1.205783 5 As py + 10 -0.340819 5 As py + + Vector 23 Occ=0.000000D+00 E= 4.849182D-01 Symmetry=ag + MO Center= 9.6D-27, 2.6D-27, 1.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.986586 5 As dzz 24 -0.722195 5 As dxx + 27 -0.264308 5 As dyy 23 -0.234255 5 As dzz + 18 0.171493 5 As dxx + + Vector 24 Occ=0.000000D+00 E= 4.849197D-01 Symmetry=b2g + MO Center= 6.5D-36, -9.7D-38, 2.3D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.769054 5 As dxz 20 -0.420060 5 As dxz + + Vector 25 Occ=0.000000D+00 E= 4.849279D-01 Symmetry=b3g + MO Center= 5.3D-37, -5.4D-36, 1.1D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.769054 5 As dyz 22 -0.420059 5 As dyz + + Vector 26 Occ=0.000000D+00 E= 4.849362D-01 Symmetry=b1g + MO Center= -4.6D-38, -7.2D-36, -2.9D-37, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.769054 5 As dxy 19 -0.420059 5 As dxy + + Vector 27 Occ=0.000000D+00 E= 4.849377D-01 Symmetry=ag + MO Center= -6.4D-27, -6.9D-27, -1.9D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.986538 5 As dyy 24 -0.722231 5 As dxx + 29 -0.264389 5 As dzz 21 -0.234260 5 As dyy + 18 0.171484 5 As dxx + + Vector 28 Occ=0.000000D+00 E= 1.253408D+00 Symmetry=ag + MO Center= -2.2D-25, 2.3D-26, 2.6D-26, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.398330 5 As s 24 -1.814877 5 As dxx + 27 -1.814883 5 As dyy 29 -1.814871 5 As dzz + 4 0.790522 5 As s 3 -0.608394 5 As s + 2 0.180737 5 As s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 0.994 0.994 0.994 1.000 0.994 + + + alpha 21 22 23 24 25 26 27 28 29 + beta 21 22 23 24 25 26 27 28 29 + overlap 0.994 0.994 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -18.000000 -15.000000 33.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -13.586577 -10.467793 -3.118785 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -13.586350 -10.467602 -3.118748 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -13.586804 -10.467983 -3.118821 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 58 + Alpha orbitals : 29 + Beta orbitals : 29 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 29 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 33 + Alpha electrons : 18 + Beta electrons : 15 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26212718 doubles + Available MA space size is 26213683 doubles + Length of a trial vector is 198 210 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 6533766 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 15 16 b1g -0.517 -0.086 11.721 + 2 2 15 17 b3g -0.517 -0.086 11.722 + 3 2 15 18 b2g -0.517 -0.086 11.722 + 4 1 18 19 b2g -0.278 0.197 12.904 + 5 1 17 19 b3g -0.278 0.197 12.904 + 6 1 16 19 b1g -0.278 0.197 12.904 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.1 + 2 12 0 0.20E-01 0.34E-01 3.7 + 3 18 0 0.16E-02 0.76E-03 3.8 + 4 24 3 0.12E-03 0.10E-05 3.8 + 5 27 6 0.39E-05 0.20E-08 2.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -2235.283937755441 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.323220512 a.u. 8.7953 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z 0.63378 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08655 + + Occ. 15 alpha ag --- Virt. 20 alpha b1u -0.06020 + Occ. 16 alpha b1u --- Virt. 19 alpha ag 0.06160 + Occ. 16 alpha b1u --- Virt. 23 alpha ag -0.18481 + Occ. 17 alpha b3u --- Virt. 24 alpha b2g -0.16570 + Occ. 18 alpha b2u --- Virt. 25 alpha b3g -0.16571 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.94841 + ---------------------------------------------------------------------------- + Root 2 b3g 0.323234060 a.u. 8.7957 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.63380 Y -0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08656 + + Occ. 15 alpha ag --- Virt. 21 alpha b3u 0.06020 + Occ. 16 alpha b1u --- Virt. 24 alpha b2g 0.16570 + Occ. 17 alpha b3u --- Virt. 19 alpha ag -0.06169 + Occ. 17 alpha b3u --- Virt. 23 alpha ag -0.13531 + Occ. 17 alpha b3u --- Virt. 27 alpha ag -0.13529 + Occ. 18 alpha b2u --- Virt. 26 alpha b1g 0.16571 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.94840 + ---------------------------------------------------------------------------- + Root 3 b2g 0.323247606 a.u. 8.7960 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.63383 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.08657 + + Occ. 15 alpha ag --- Virt. 22 alpha b2u -0.06019 + Occ. 16 alpha b1u --- Virt. 25 alpha b3g -0.16570 + Occ. 17 alpha b3u --- Virt. 26 alpha b1g -0.16571 + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.06178 + Occ. 18 alpha b2u --- Virt. 27 alpha ag -0.18484 + Occ. 15 beta ag --- Virt. 18 beta b2u 0.94840 + ---------------------------------------------------------------------------- + Root 4 b2g 0.379419097 a.u. 10.3245 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.86319 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18847 + + Occ. 18 alpha b2u --- Virt. 19 alpha ag 0.99682 + Occ. 15 beta ag --- Virt. 18 beta b2u -0.06568 + ---------------------------------------------------------------------------- + Root 5 b3g 0.379431043 a.u. 10.3248 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.86333 Y 0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18854 + + Occ. 17 alpha b3u --- Virt. 19 alpha ag 0.99682 + Occ. 15 beta ag --- Virt. 17 beta b3u -0.06560 + ---------------------------------------------------------------------------- + Root 6 b1g 0.379442992 a.u. 10.3252 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z -0.86347 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18860 + + Occ. 16 alpha b1u --- Virt. 19 alpha ag -0.99683 + Occ. 15 beta ag --- Virt. 16 beta b1u 0.06553 + + Target root = 1 + Target symmetry = none + Ground state energy = -2235.283937755441 + Excitation energy = 0.323220512273 + Excited state energy = -2234.960717243167 + + + Task times cpu: 21.8s wall: 21.8s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 5.54e+04 5.54e+04 1.39e+07 3.60e+06 2.80e+06 1.29e+04 0 3.80e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 1.48e+10 1.68e+09 4.61e+09 8.66e+07 0.00e+00 3.04e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 35001296 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 48 + current total bytes 0 0 + maximum total bytes 3542088 22511808 + maximum total K-bytes 3543 22512 + maximum total M-bytes 4 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 1376.1s wall: 1377.5s diff --git a/QA/tests/nwxc_mx_tddft_4n/nwxc_mx_tddft_4n.nw b/QA/tests/nwxc_mx_tddft_4n/nwxc_mx_tddft_4n.nw new file mode 100644 index 0000000000..26f02d7376 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_4n/nwxc_mx_tddft_4n.nw @@ -0,0 +1,1209 @@ +# $Id: nwxc_nwdft_4n.nw 25106 2014-01-11 01:54:38Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + N 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +N S + 3845.4149000 0.0020186 + 577.5332300 0.0154078 + 131.3198300 0.0753714 + 36.8237810 0.2482122 + 11.6701150 0.4798274 + 3.8542604 0.3318012 +N S + 7.8295611 -0.0776669 + 0.6877351 0.5654598 +N S + 0.2040388 1.0000000 +N P + 26.8098410 0.0154663 + 6.0681540 0.0964397 + 1.7676256 0.3083610 + 0.5466727 0.4911597 +N P + 0.1587289 1.0000000 +N D + 0.7000000 1.0000000 +end + +tddft + cis + nroots 6 +end + +# LDA exchange + +dft + mult 4 + odft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + mult 4 + odft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_4n/nwxc_mx_tddft_4n.out b/QA/tests/nwxc_mx_tddft_4n/nwxc_mx_tddft_4n.out new file mode 100644 index 0000000000..75ac970282 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_4n/nwxc_mx_tddft_4n.out @@ -0,0 +1,38004 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_4n.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_4n.nw 25106 2014-01-11 01:54:38Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + N 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +N S + 3845.4149000 0.0020186 + 577.5332300 0.0154078 + 131.3198300 0.0753714 + 36.8237810 0.2482122 + 11.6701150 0.4798274 + 3.8542604 0.3318012 +N S + 7.8295611 -0.0776669 + 0.6877351 0.5654598 +N S + 0.2040388 1.0000000 +N P + 26.8098410 0.0154663 + 6.0681540 0.0964397 + 1.7676256 0.3083610 + 0.5466727 0.4911597 +N P + 0.1587289 1.0000000 +N D + 0.7000000 1.0000000 +end + +tddft + cis + nroots 6 +end + +# LDA exchange + +dft + mult 4 + odft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + mult 4 + odft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 4 + odft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + mult 4 + odft + vectors input atomic + xc s12g +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc hse03 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Wed Mar 26 10:18:53 2014 + + compiled = Tue_Mar_25_18:03:27_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_4n.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bq 0.0100 0.00000000 0.00000000 10.00000000 + 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 + 3 bq -0.0100 0.00000000 10.00000000 0.00000000 + 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 + 5 N 7.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + N 14.003070 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 3 5 + + + XYZ format geometry + ------------------- + 5 + geometry + bq 0.00000000 0.00000000 10.00000000 + bq 0.00000000 0.00000000 -10.00000000 + bq 0.00000000 10.00000000 0.00000000 + bq 0.00000000 -10.00000000 0.00000000 + N 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.84541490E+03 0.002019 + 1 S 5.77533230E+02 0.015408 + 1 S 1.31319830E+02 0.075371 + 1 S 3.68237810E+01 0.248212 + 1 S 1.16701150E+01 0.479827 + 1 S 3.85426040E+00 0.331801 + + 2 S 7.82956110E+00 -0.077667 + 2 S 6.87735100E-01 0.565460 + + 3 S 2.04038800E-01 1.000000 + + 4 P 2.68098410E+01 0.015466 + 4 P 6.06815400E+00 0.096440 + 4 P 1.76762560E+00 0.308361 + 4 P 5.46672700E-01 0.491160 + + 5 P 1.58728900E-01 1.000000 + + 6 D 7.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864065 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -53.6619530048 -5.37D+01 3.13D-02 1.26D-01 0.1 + 2.27D-03 2.67D-02 + d= 0,ls=0.0,diis 2 -53.6809277907 -1.90D-02 1.45D-02 4.06D-02 0.2 + 8.21D-03 2.13D-02 + d= 0,ls=0.0,diis 3 -53.6977228075 -1.68D-02 2.83D-03 2.12D-03 0.2 + 4.38D-04 3.99D-04 + d= 0,ls=0.0,diis 4 -53.6984602558 -7.37D-04 1.65D-05 9.55D-07 0.2 + 2.24D-04 5.90D-06 + d= 0,ls=0.0,diis 5 -53.6984624086 -2.15D-06 2.45D-06 6.28D-10 0.2 + 1.29D-06 5.09D-10 + d= 0,ls=0.0,diis 6 -53.6984624090 -3.26D-10 3.22D-07 3.35D-11 0.3 + 1.74D-07 1.76D-11 + + + Total DFT energy = -53.698462408958 + One electron energy = -73.757039362331 + Coulomb energy = 25.896988478628 + Exchange-Corr. energy = -5.838411525255 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999376501 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.392434D+01 Symmetry=ag + MO Center= -3.1D-18, 6.5D-13, 3.5D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996665 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.816753D-01 Symmetry=ag + MO Center= -1.8D-16, 3.4D-10, 4.0D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.584640 5 N s 3 0.503503 5 N s + 1 -0.255578 5 N s + + Vector 3 Occ=1.000000D+00 E=-2.714534D-01 Symmetry=b1u + MO Center= 3.0D-20, -1.3D-10, -3.5D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.775353 5 N pz 9 0.354709 5 N pz + + Vector 4 Occ=1.000000D+00 E=-2.714489D-01 Symmetry=b3u + MO Center= 2.2D-17, -1.3D-10, 8.8D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.775360 5 N px 7 0.354700 5 N px + + Vector 5 Occ=1.000000D+00 E=-2.714444D-01 Symmetry=b2u + MO Center= -7.8D-22, -4.0D-10, 2.4D-21, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.775367 5 N py 8 0.354691 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.993725D-01 Symmetry=b1u + MO Center= -1.5D-18, -2.2D-10, 1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.095929 5 N pz 6 -0.851884 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.993861D-01 Symmetry=b3u + MO Center= 2.6D-15, -2.2D-10, 4.5D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.095932 5 N px 4 -0.851878 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.993997D-01 Symmetry=b2u + MO Center= -6.1D-22, 6.4D-11, 7.4D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.095935 5 N py 5 -0.851871 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.971983D-01 Symmetry=ag + MO Center= -2.5D-15, 2.0D-26, -1.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.976940 5 N s 2 -1.290966 5 N s + 10 -0.309294 5 N dxx 13 -0.309297 5 N dyy + 15 -0.309291 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.405213D+00 Symmetry=ag + MO Center= -8.3D-18, 1.0D-25, -3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.405214D+00 Symmetry=b2g + MO Center= 1.4D-18, -2.6D-27, -1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.405217D+00 Symmetry=b3g + MO Center= -1.8D-20, 3.5D-10, -1.8D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.405220D+00 Symmetry=b1g + MO Center= -5.4D-20, 3.5D-10, -6.9D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.405220D+00 Symmetry=ag + MO Center= -4.5D-17, -2.2D-26, -8.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.709642D+00 Symmetry=ag + MO Center= 1.2D-16, 1.3D-25, -8.5D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.659117 5 N s 10 -1.268345 5 N dxx + 13 -1.268347 5 N dyy 15 -1.268343 5 N dzz + 2 1.196204 5 N s 1 -0.438538 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.385029D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998646 5 N s + + Vector 2 Occ=1.000000D+00 E=-4.769841D-01 Symmetry=ag + MO Center= -2.4D-16, 7.4D-10, 5.2D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.593496 5 N s 2 0.507772 5 N s + 1 -0.246873 5 N s + + Vector 3 Occ=0.000000D+00 E=-7.944562D-02 Symmetry=b1u + MO Center= -2.4D-17, 2.2D-11, -2.5D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.672750 5 N pz 9 0.477818 5 N pz + + Vector 4 Occ=0.000000D+00 E=-7.943929D-02 Symmetry=b3u + MO Center= 3.1D-17, 1.4D-11, 5.5D-18, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.672758 5 N px 7 0.477808 5 N px + + Vector 5 Occ=0.000000D+00 E=-7.943296D-02 Symmetry=b2u + MO Center= -7.4D-18, -6.4D-10, 6.8D-18, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.672767 5 N py 8 0.477799 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.330106D-01 Symmetry=b1u + MO Center= 2.0D-18, -3.1D-11, 1.7D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.048126 5 N pz 6 -0.935033 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.330229D-01 Symmetry=b3u + MO Center= -2.8D-15, -3.0D-11, 3.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.048130 5 N px 4 -0.935026 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.330352D-01 Symmetry=b2u + MO Center= 2.7D-22, 4.8D-11, -1.4D-22, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.048135 5 N py 5 -0.935020 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.214040D-01 Symmetry=ag + MO Center= 2.9D-15, -3.2D-10, -1.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984364 5 N s 2 -1.292808 5 N s + 10 -0.336920 5 N dxx 13 -0.336922 5 N dyy + 15 -0.336918 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.586225D+00 Symmetry=ag + MO Center= -1.2D-17, 1.4D-11, -7.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.586225D+00 Symmetry=b2g + MO Center= 2.2D-17, -1.5D-27, -9.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.586229D+00 Symmetry=b3g + MO Center= 3.1D-22, 8.9D-12, -6.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.586232D+00 Symmetry=b1g + MO Center= 7.4D-18, 1.6D-11, -7.2D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.586232D+00 Symmetry=ag + MO Center= 7.6D-17, 1.7D-10, 1.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.893725D+00 Symmetry=ag + MO Center= 7.4D-17, -2.0D-11, -4.5D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620038 5 N s 10 -1.261274 5 N dxx + 13 -1.261276 5 N dyy 15 -1.261273 5 N dzz + 2 1.228923 5 N s 1 -0.438793 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.993 0.993 0.993 0.993 0.993 0.993 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.212545 -3.411393 -0.801152 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.212520 -3.411371 -0.801149 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.212570 -3.411415 -0.801155 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.477 -0.079 10.818 + 2 2 2 4 b3g -0.477 -0.079 10.818 + 3 2 2 5 b2g -0.477 -0.079 10.818 + 4 1 5 6 b3u -0.271 0.399 18.254 + 5 1 4 6 b2u -0.271 0.399 18.254 + 6 1 3 6 au -0.271 0.399 18.254 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.1 + 2 12 0 0.57E-01 0.69E-01 0.1 + 3 18 0 0.97E-02 0.43E-02 0.1 + 4 24 5 0.46E-03 0.64E-04 0.1 + 5 25 6 0.63E-05 0.15E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -53.698462408958 a.u. + = 3.7528 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.397907649 a.u. 10.8276 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.73512 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14335 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06962 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06242 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06242 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99124 + ---------------------------------------------------------------------------- + Root 2 b3g 0.397913613 a.u. 10.8278 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.73512 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14335 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06242 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05097 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05097 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06242 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99124 + ---------------------------------------------------------------------------- + Root 3 b2g 0.397919578 a.u. 10.8279 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73511 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14335 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06242 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06242 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06962 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99124 + ---------------------------------------------------------------------------- + Root 4 b2u 0.660449437 a.u. 17.9718 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.84767 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70646 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70768 + ---------------------------------------------------------------------------- + Root 5 au 0.660449440 a.u. 17.9718 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.49013 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48854 YZ 0.00000 ZZ -0.97887 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40887 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40754 + ---------------------------------------------------------------------------- + Root 6 b3u 0.660453993 a.u. 17.9719 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.84766 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70584 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70830 + + Target root = 1 + Target symmetry = none + Ground state energy = -53.698462408958 + Excitation energy = 0.397907648958 + Excited state energy = -53.300554760000 + + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864065 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3482192726 -5.43D+01 3.39D-02 1.12D-01 1.0 + 3.07D-03 8.85D-03 + d= 0,ls=0.0,diis 2 -54.3671429593 -1.89D-02 1.39D-02 4.89D-02 1.1 + 7.76D-03 2.54D-02 + d= 0,ls=0.0,diis 3 -54.3881733812 -2.10D-02 9.22D-04 1.55D-04 1.1 + 6.87D-04 3.80D-05 + d= 0,ls=0.0,diis 4 -54.3882512352 -7.79D-05 1.90D-05 1.94D-07 1.2 + 1.57D-04 3.19D-06 + d= 0,ls=0.0,diis 5 -54.3882522978 -1.06D-06 2.01D-06 1.48D-09 1.2 + 1.48D-06 1.34D-09 + d= 0,ls=0.0,diis 6 -54.3882522985 -6.69D-10 1.28D-07 3.71D-12 1.3 + 1.75D-08 6.98D-13 + + + Total DFT energy = -54.388252298519 + One electron energy = -73.860039879348 + Coulomb energy = 26.024263826495 + Exchange-Corr. energy = -6.552476245665 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999397321 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410662D+01 Symmetry=ag + MO Center= -8.4D-18, 1.6D-12, 9.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999065 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.008815D-01 Symmetry=ag + MO Center= -1.4D-15, -3.1D-10, 1.5D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599050 5 N s 3 0.494461 5 N s + 1 -0.254640 5 N s + + Vector 3 Occ=1.000000D+00 E=-2.802880D-01 Symmetry=b1u + MO Center= -1.5D-17, -1.3D-09, -1.2D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.779952 5 N pz 9 0.348772 5 N pz + + Vector 4 Occ=1.000000D+00 E=-2.802836D-01 Symmetry=b3u + MO Center= 1.1D-15, -5.1D-29, 2.7D-26, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.779959 5 N px 7 0.348763 5 N px + + Vector 5 Occ=1.000000D+00 E=-2.802793D-01 Symmetry=b2u + MO Center= 1.7D-27, -3.6D-11, 7.3D-21, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.779966 5 N py 8 0.348754 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.946160D-01 Symmetry=b1u + MO Center= 1.8D-32, -6.2D-26, -3.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097832 5 N pz 6 -0.847675 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.946296D-01 Symmetry=b3u + MO Center= 2.7D-16, -1.3D-32, 8.2D-33, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097835 5 N px 4 -0.847668 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.946432D-01 Symmetry=b2u + MO Center= -1.2D-26, 3.5D-10, -5.0D-27, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097838 5 N py 5 -0.847662 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.909619D-01 Symmetry=ag + MO Center= 1.0D-30, 8.0D-25, 2.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975796 5 N s 2 -1.290007 5 N s + 10 -0.305483 5 N dxx 13 -0.305487 5 N dyy + 15 -0.305480 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.396256D+00 Symmetry=ag + MO Center= 6.8D-32, -8.5D-27, 8.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965930 5 N dzz 10 -0.707101 5 N dxx + 13 -0.258821 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.396257D+00 Symmetry=b2g + MO Center= 1.5D-17, -7.4D-43, 2.0D-33, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.396260D+00 Symmetry=b3g + MO Center= 8.6D-51, 1.3D-09, -2.2D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.396263D+00 Symmetry=b1g + MO Center= -6.2D-42, -3.8D-45, 1.6D-34, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.396263D+00 Symmetry=ag + MO Center= -3.5D-32, 1.6D-26, 2.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965922 5 N dyy 10 -0.707113 5 N dxx + 15 -0.258817 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.687972D+00 Symmetry=ag + MO Center= -3.4D-32, -5.1D-25, 3.1D-18, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.663184 5 N s 10 -1.269264 5 N dxx + 13 -1.269266 5 N dyy 15 -1.269263 5 N dzz + 2 1.190157 5 N s 1 -0.433820 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404370D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000892 5 N s + + Vector 2 Occ=1.000000D+00 E=-4.991733D-01 Symmetry=ag + MO Center= -1.7D-15, 6.2D-10, 2.0D-15, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.584654 5 N s 2 0.521100 5 N s + 1 -0.245979 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.343445D-02 Symmetry=b1u + MO Center= -2.2D-17, -1.2D-09, -1.4D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.677245 5 N pz 9 0.472765 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.342801D-02 Symmetry=b3u + MO Center= 1.2D-15, -1.2D-09, 1.7D-18, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677253 5 N px 7 0.472756 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.342156D-02 Symmetry=b2u + MO Center= -5.5D-20, -8.0D-10, 2.4D-20, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677262 5 N py 8 0.472746 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.186342D-01 Symmetry=b1u + MO Center= -5.4D-31, -1.3D-26, -2.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.050415 5 N pz 6 -0.931782 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.186466D-01 Symmetry=b3u + MO Center= 2.4D-16, 4.0D-26, 8.9D-32, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.050419 5 N px 4 -0.931776 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.186590D-01 Symmetry=b2u + MO Center= 2.5D-25, 1.8D-10, -3.1D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.050423 5 N py 5 -0.931770 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.075531D-01 Symmetry=ag + MO Center= 2.2D-16, 1.1D-25, -2.0D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986340 5 N s 2 -1.290833 5 N s + 10 -0.335222 5 N dxx 13 -0.335225 5 N dyy + 15 -0.335220 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.572420D+00 Symmetry=ag + MO Center= 1.3D-17, 1.6D-26, -7.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 N dzz 10 -0.707108 5 N dxx + 13 -0.258812 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.572421D+00 Symmetry=b2g + MO Center= 2.2D-17, -1.2D-27, -1.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.572424D+00 Symmetry=b3g + MO Center= 6.1D-20, 1.2D-09, -2.5D-25, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.572428D+00 Symmetry=b1g + MO Center= 2.9D-25, 1.2D-09, -7.1D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.572429D+00 Symmetry=ag + MO Center= 1.4D-17, 1.0D-26, 3.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 N dyy 10 -0.707106 5 N dxx + 15 -0.258826 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.868952D+00 Symmetry=ag + MO Center= 1.7D-17, -7.5D-26, -1.9D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620813 5 N s 10 -1.261705 5 N dxx + 13 -1.261707 5 N dyy 15 -1.261703 5 N dzz + 2 1.225433 5 N s 1 -0.434443 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.993 0.993 0.993 0.993 0.993 0.993 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.159479 -3.368833 -0.790646 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.159453 -3.368811 -0.790643 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.159504 -3.368855 -0.790649 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.499 -0.093 11.041 + 2 2 2 4 b3g -0.499 -0.093 11.041 + 3 2 2 5 b2g -0.499 -0.093 11.041 + 4 1 5 6 b3u -0.280 0.395 18.365 + 5 1 4 6 b2u -0.280 0.395 18.365 + 6 1 3 6 au -0.280 0.395 18.365 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.2 + 2 12 0 0.47E-01 0.74E-01 0.3 + 3 18 0 0.60E-02 0.29E-02 0.3 + 4 24 5 0.23E-03 0.27E-04 0.3 + 5 25 6 0.94E-05 0.30E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.388252298519 a.u. + = 3.7528 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.393487236 a.u. 10.7073 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72527 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13799 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07045 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06316 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06316 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99077 + ---------------------------------------------------------------------------- + Root 2 b3g 0.393493018 a.u. 10.7075 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X -0.72527 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13799 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06316 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05157 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05157 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06316 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99077 + ---------------------------------------------------------------------------- + Root 3 b2g 0.393498799 a.u. 10.7077 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72527 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13799 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06316 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06316 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.07045 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99077 + ---------------------------------------------------------------------------- + Root 4 b2u 0.653821635 a.u. 17.7914 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.83906 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70677 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70737 + ---------------------------------------------------------------------------- + Root 5 au 0.653821636 a.u. 17.7914 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48470 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48404 YZ 0.00000 ZZ 0.96893 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40848 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40793 + ---------------------------------------------------------------------------- + Root 6 b3u 0.653826376 a.u. 17.7915 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.83906 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70647 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70767 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.388252298519 + Excitation energy = 0.393487235910 + Excited state energy = -53.994765062609 + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864065 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2939443645 -5.43D+01 2.96D-02 1.03D-01 2.7 + 2.25D-03 3.30D-03 + d= 0,ls=0.0,diis 2 -54.3212044857 -2.73D-02 8.87D-03 2.34D-02 2.8 + 6.90D-03 1.90D-02 + d= 0,ls=0.0,diis 3 -54.3340756732 -1.29D-02 3.81D-04 9.48D-06 3.0 + 1.56D-03 2.62D-04 + d= 0,ls=0.0,diis 4 -54.3341918194 -1.16D-04 1.54D-04 2.18D-06 3.2 + 1.97D-04 4.69D-06 + d= 0,ls=0.0,diis 5 -54.3341946450 -2.83D-06 7.55D-06 1.46D-08 3.3 + 5.78D-06 1.89D-08 + d= 0,ls=0.0,diis 6 -54.3341946542 -9.13D-09 2.61D-07 1.26D-11 3.5 + 1.67D-07 4.64D-12 + + + Total DFT energy = -54.334194654184 + One electron energy = -73.866387559328 + Coulomb energy = 26.033949763913 + Exchange-Corr. energy = -6.501756858769 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999399802 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.437888D+01 Symmetry=ag + MO Center= -7.7D-18, 6.3D-13, 8.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999544 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.875388D-01 Symmetry=ag + MO Center= -4.1D-16, -2.8D-10, 1.0D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.601760 5 N s 3 0.480148 5 N s + 1 -0.253344 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.309528D-01 Symmetry=b1u + MO Center= 1.3D-16, -3.7D-10, -8.5D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.780633 5 N pz 9 0.347890 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.309489D-01 Symmetry=b3u + MO Center= 2.9D-16, -3.7D-10, -6.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.780640 5 N px 7 0.347881 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.309449D-01 Symmetry=b2u + MO Center= 1.2D-16, -1.8D-10, -6.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780647 5 N py 8 0.347872 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.433602D-01 Symmetry=b1u + MO Center= 2.3D-31, 8.8D-27, -2.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098112 5 N pz 6 -0.847048 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.433734D-01 Symmetry=b3u + MO Center= 2.7D-16, 6.6D-32, -2.7D-31, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098115 5 N px 4 -0.847042 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.433867D-01 Symmetry=b2u + MO Center= 3.0D-26, 9.6D-11, 2.2D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098118 5 N py 5 -0.847035 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.373382D-01 Symmetry=ag + MO Center= 4.6D-17, -1.4D-09, 1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986298 5 N s 2 -1.281254 5 N s + 10 -0.311719 5 N dxx 13 -0.311722 5 N dyy + 15 -0.311715 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.451734D+00 Symmetry=ag + MO Center= -1.5D-16, 1.2D-10, -3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.451734D+00 Symmetry=b2g + MO Center= -1.3D-16, 1.9D-27, 6.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.451737D+00 Symmetry=b3g + MO Center= 1.1D-28, 3.7D-10, 6.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.451740D+00 Symmetry=b1g + MO Center= -1.2D-16, 3.7D-10, 1.1D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.451741D+00 Symmetry=ag + MO Center= -4.4D-17, 1.7D-09, -5.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.780206D+00 Symmetry=ag + MO Center= -3.7D-18, 2.4D-11, 3.7D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.654845 5 N s 10 -1.267739 5 N dxx + 13 -1.267741 5 N dyy 15 -1.267738 5 N dzz + 2 1.198224 5 N s 1 -0.433880 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.431577D+01 Symmetry=ag + MO Center= -4.1D-18, 5.6D-13, 4.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001835 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.389867D-01 Symmetry=ag + MO Center= -1.9D-15, 1.4D-09, 2.2D-15, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579923 5 N s 2 0.515201 5 N s + 1 -0.242878 5 N s + + Vector 3 Occ=0.000000D+00 E=-3.749808D-02 Symmetry=b1u + MO Center= 1.4D-16, 1.8D-10, 5.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.621677 5 N pz 9 0.533298 5 N pz + + Vector 4 Occ=0.000000D+00 E=-3.749095D-02 Symmetry=b3u + MO Center= -4.3D-16, 1.8D-10, 2.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.621686 5 N px 7 0.533288 5 N px + + Vector 5 Occ=0.000000D+00 E=-3.748383D-02 Symmetry=b2u + MO Center= 5.8D-17, -1.4D-09, -4.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.621696 5 N py 8 0.533278 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.750582D-01 Symmetry=b1u + MO Center= -1.1D-18, -4.2D-12, 7.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.021015 5 N pz 6 0.969740 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.750699D-01 Symmetry=b3u + MO Center= 3.1D-16, 1.2D-27, 8.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.021020 5 N px 4 0.969734 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.750817D-01 Symmetry=b2u + MO Center= -2.2D-18, 6.3D-09, 1.2D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.021025 5 N py 5 0.969728 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.423361D-01 Symmetry=ag + MO Center= 2.0D-15, -6.0D-09, -7.4D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.004755 5 N s 2 -1.276783 5 N s + 10 -0.349993 5 N dxx 13 -0.349995 5 N dyy + 15 -0.349991 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.634095D+00 Symmetry=ag + MO Center= -3.0D-17, -2.0D-11, -4.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.634096D+00 Symmetry=b2g + MO Center= -1.4D-16, -2.3D-26, -2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.634099D+00 Symmetry=b3g + MO Center= -1.3D-27, -1.8D-10, 4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.634102D+00 Symmetry=b1g + MO Center= -5.6D-17, -1.8D-10, -2.6D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.634103D+00 Symmetry=ag + MO Center= 3.8D-17, -2.7D-10, -4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.957762D+00 Symmetry=ag + MO Center= 4.3D-17, 3.4D-11, -8.4D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.599696 5 N s 10 -1.257699 5 N dxx + 13 -1.257701 5 N dyy 15 -1.257697 5 N dzz + 2 1.242519 5 N s 1 -0.434636 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.985 0.985 0.985 0.985 0.985 0.985 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7535 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.149880 -3.358035 -0.791845 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.149855 -3.358013 -0.791842 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.149905 -3.358057 -0.791848 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.539 -0.037 13.646 + 2 2 2 4 b3g -0.539 -0.037 13.646 + 3 2 2 5 b2g -0.539 -0.037 13.647 + 4 1 5 6 b3u -0.331 0.443 21.070 + 5 1 4 6 b2u -0.331 0.443 21.070 + 6 1 3 6 au -0.331 0.443 21.070 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.40E-01 0.73E-01 0.5 + 3 18 0 0.34E-02 0.12E-02 0.5 + 4 24 2 0.41E-03 0.81E-05 0.5 + 5 28 6 0.96E-04 0.43E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.334194654184 a.u. + = 3.7535 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.395056684 a.u. 10.7500 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72625 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13891 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.07062 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06331 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06331 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98893 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.06658 + ---------------------------------------------------------------------------- + Root 2 b3g 0.395062633 a.u. 10.7502 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X -0.72625 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13891 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06331 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05170 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05169 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06331 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98893 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.06658 + ---------------------------------------------------------------------------- + Root 3 b2g 0.395068581 a.u. 10.7504 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72625 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13892 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06331 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06331 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.07062 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98893 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.06658 + ---------------------------------------------------------------------------- + Root 4 b2u 0.669095512 a.u. 18.2070 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.83766 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70676 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70738 + ---------------------------------------------------------------------------- + Root 5 au 0.669095514 a.u. 18.2070 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48372 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48340 YZ 0.00000 ZZ -0.96733 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40834 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40807 + ---------------------------------------------------------------------------- + Root 6 b3u 0.669100401 a.u. 18.2072 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83766 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70644 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70770 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.334194654184 + Excitation energy = 0.395056684472 + Excited state energy = -53.939137969712 + + + Task times cpu: 3.6s wall: 3.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864065 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3166484961 -5.43D+01 2.93D-02 1.02D-01 6.3 + 2.34D-03 3.36D-03 + d= 0,ls=0.0,diis 2 -54.3440627221 -2.74D-02 8.66D-03 2.25D-02 6.4 + 6.84D-03 1.87D-02 + d= 0,ls=0.0,diis 3 -54.3565664034 -1.25D-02 3.63D-04 8.13D-06 6.6 + 1.58D-03 2.67D-04 + d= 0,ls=0.0,diis 4 -54.3566839045 -1.18D-04 1.57D-04 2.41D-06 6.7 + 1.89D-04 4.23D-06 + d= 0,ls=0.0,diis 5 -54.3566866635 -2.76D-06 8.05D-06 1.61D-08 6.9 + 5.87D-06 1.98D-08 + d= 0,ls=0.0,diis 6 -54.3566866735 -9.95D-09 2.88D-07 1.72D-11 7.1 + 1.82D-07 6.11D-12 + + + Total DFT energy = -54.356686673502 + One electron energy = -73.865018265860 + Coulomb energy = 26.032546122126 + Exchange-Corr. energy = -6.524214529767 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999398099 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.440994D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999669 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.943146D-01 Symmetry=ag + MO Center= -1.2D-15, 2.6D-10, 1.3D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602184 5 N s 3 0.480106 5 N s + 1 -0.253293 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.348768D-01 Symmetry=b1u + MO Center= -5.4D-18, -2.5D-10, -1.1D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.780247 5 N pz 9 0.348389 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.348729D-01 Symmetry=b3u + MO Center= 8.9D-16, -2.9D-10, 1.8D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.780254 5 N px 7 0.348380 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.348690D-01 Symmetry=b2u + MO Center= -3.6D-21, -3.8D-10, 6.4D-21, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780261 5 N py 8 0.348371 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.457716D-01 Symmetry=b1u + MO Center= 1.2D-18, -4.5D-10, 2.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097954 5 N pz 6 -0.847403 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.457848D-01 Symmetry=b3u + MO Center= -1.2D-15, -4.5D-10, 6.2D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097957 5 N px 4 -0.847397 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.457980D-01 Symmetry=b2u + MO Center= -6.8D-21, 1.1D-10, 4.6D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097960 5 N py 5 -0.847390 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.397988D-01 Symmetry=ag + MO Center= 1.1D-15, 4.3D-25, -2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.987582 5 N s 2 -1.280281 5 N s + 10 -0.312641 5 N dxx 13 -0.312644 5 N dyy + 15 -0.312637 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.457305D+00 Symmetry=ag + MO Center= -1.0D-17, -1.2D-26, 4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.457305D+00 Symmetry=b2g + MO Center= 4.2D-18, 3.9D-28, -8.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.457308D+00 Symmetry=b3g + MO Center= -4.6D-20, 7.1D-10, -2.6D-25, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.457311D+00 Symmetry=b1g + MO Center= 1.0D-19, 7.4D-10, 1.1D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.457312D+00 Symmetry=ag + MO Center= -6.3D-17, 3.1D-26, -1.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.786927D+00 Symmetry=ag + MO Center= 4.3D-16, -9.2D-26, -4.6D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.653314 5 N s 10 -1.267512 5 N dxx + 13 -1.267514 5 N dyy 15 -1.267510 5 N dzz + 2 1.199051 5 N s 1 -0.433668 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.434693D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001897 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.440497D-01 Symmetry=ag + MO Center= -1.9D-15, 1.1D-09, 1.9D-15, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.580735 5 N s 2 0.516053 5 N s + 1 -0.243046 5 N s + + Vector 3 Occ=0.000000D+00 E=-3.529538D-02 Symmetry=b1u + MO Center= 1.4D-17, 1.7D-10, 6.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.619427 5 N pz 9 0.535664 5 N pz + + Vector 4 Occ=0.000000D+00 E=-3.528822D-02 Symmetry=b3u + MO Center= -2.7D-16, 1.8D-10, -4.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.619436 5 N px 7 0.535654 5 N px + + Vector 5 Occ=0.000000D+00 E=-3.528106D-02 Symmetry=b2u + MO Center= -1.1D-19, -1.1D-09, 6.5D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.619446 5 N py 8 0.535644 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.766495D-01 Symmetry=b1u + MO Center= -1.8D-19, -3.5D-12, 7.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.019775 5 N pz 6 0.971179 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.766612D-01 Symmetry=b3u + MO Center= 2.5D-16, 4.0D-27, 5.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.019781 5 N px 4 0.971173 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.766729D-01 Symmetry=b2u + MO Center= 6.5D-25, 5.0D-11, -6.6D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.019786 5 N py 5 0.971167 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.429085D-01 Symmetry=ag + MO Center= 2.0D-15, -1.8D-25, -7.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.004871 5 N s 2 -1.276688 5 N s + 10 -0.350049 5 N dxx 13 -0.350051 5 N dyy + 15 -0.350047 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.638944D+00 Symmetry=ag + MO Center= -4.1D-17, -1.8D-26, 8.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.638945D+00 Symmetry=b2g + MO Center= -1.4D-17, 4.0D-27, 4.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.638948D+00 Symmetry=b3g + MO Center= 5.8D-21, -1.6D-10, -1.1D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.638952D+00 Symmetry=b1g + MO Center= -6.1D-20, -1.8D-10, 1.7D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.638952D+00 Symmetry=ag + MO Center= -8.6D-17, 1.4D-25, -2.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.960406D+00 Symmetry=ag + MO Center= 4.8D-17, -2.9D-26, -8.4D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.599256 5 N s 10 -1.257681 5 N dxx + 13 -1.257683 5 N dyy 15 -1.257680 5 N dzz + 2 1.242262 5 N s 1 -0.434409 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.984 0.984 0.984 0.984 0.984 0.984 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7535 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.152187 -3.360476 -0.791710 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.152162 -3.360454 -0.791707 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.152212 -3.360498 -0.791713 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.544 -0.035 13.844 + 2 2 2 4 b3g -0.544 -0.035 13.844 + 3 2 2 5 b2g -0.544 -0.035 13.844 + 4 1 5 6 b3u -0.335 0.446 21.242 + 5 1 4 6 b2u -0.335 0.446 21.242 + 6 1 3 6 au -0.335 0.446 21.243 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.43E-01 0.73E-01 0.5 + 3 18 0 0.39E-02 0.14E-02 0.5 + 4 24 0 0.47E-03 0.12E-04 0.6 + 5 30 6 0.23E-04 0.49E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.356686673502 a.u. + = 3.7535 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.394882242 a.u. 10.7453 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72599 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13875 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07061 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06331 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06331 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98869 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.07006 + ---------------------------------------------------------------------------- + Root 2 b3g 0.394888183 a.u. 10.7455 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.72599 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13875 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06331 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05169 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05169 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06331 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98869 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.07006 + ---------------------------------------------------------------------------- + Root 3 b2g 0.394894124 a.u. 10.7456 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72599 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13875 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06331 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06331 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.07061 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98869 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.07006 + ---------------------------------------------------------------------------- + Root 4 b2u 0.668667031 a.u. 18.1954 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.83819 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70675 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70738 + ---------------------------------------------------------------------------- + Root 5 au 0.668667034 a.u. 18.1954 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48401 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48372 YZ 0.00000 ZZ -0.96793 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40832 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40809 + ---------------------------------------------------------------------------- + Root 6 b3u 0.668671920 a.u. 18.1955 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83819 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70644 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70770 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.356686673502 + Excitation energy = 0.394882241599 + Excited state energy = -53.961804431903 + + + Task times cpu: 3.7s wall: 3.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864065 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3447204196 -5.43D+01 3.40D-02 1.13D-01 9.9 + 3.30D-03 9.94D-03 + d= 0,ls=0.0,diis 2 -54.3635820931 -1.89D-02 1.41D-02 4.98D-02 9.9 + 7.86D-03 2.57D-02 + d= 0,ls=0.0,diis 3 -54.3849314806 -2.13D-02 9.93D-04 1.87D-04 10.0 + 5.36D-04 2.76D-05 + d= 0,ls=0.0,diis 4 -54.3850135144 -8.20D-05 7.74D-06 3.55D-07 10.1 + 1.42D-04 3.17D-06 + d= 0,ls=0.0,diis 5 -54.3850145008 -9.86D-07 2.09D-06 1.33D-09 10.1 + 1.13D-06 8.23D-10 + + + Total DFT energy = -54.385014500787 + One electron energy = -73.861186358903 + Coulomb energy = 26.025531577583 + Exchange-Corr. energy = -6.549359719466 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999397460 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410755D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999048 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.008040D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599209 5 N s 3 0.494486 5 N s + 1 -0.254692 5 N s + + Vector 3 Occ=1.000000D+00 E=-2.805172D-01 Symmetry=b1u + MO Center= -2.0D-16, 4.5D-11, -4.8D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.779956 5 N pz 9 0.348766 5 N pz + + Vector 4 Occ=1.000000D+00 E=-2.805128D-01 Symmetry=b3u + MO Center= -8.8D-17, 4.5D-11, -4.2D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.779963 5 N px 7 0.348757 5 N px + + Vector 5 Occ=1.000000D+00 E=-2.805085D-01 Symmetry=b2u + MO Center= 6.8D-22, 4.7D-27, -1.4D-22, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.779970 5 N py 8 0.348748 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.935063D-01 Symmetry=b1u + MO Center= 1.5D-17, 5.2D-11, -1.1D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097834 5 N pz 6 -0.847671 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.935198D-01 Symmetry=b3u + MO Center= -7.2D-15, 5.2D-11, 1.3D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097837 5 N px 4 -0.847665 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.935334D-01 Symmetry=b2u + MO Center= 1.6D-17, -1.2D-08, 1.5D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097840 5 N py 5 -0.847658 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.909846D-01 Symmetry=ag + MO Center= 6.7D-15, 1.2D-08, 1.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975844 5 N s 2 -1.289959 5 N s + 10 -0.305500 5 N dxx 13 -0.305504 5 N dyy + 15 -0.305497 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.396481D+00 Symmetry=ag + MO Center= 1.3D-16, -1.5D-11, 4.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.396481D+00 Symmetry=b2g + MO Center= 1.8D-16, -1.9D-26, 4.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.396484D+00 Symmetry=b3g + MO Center= -1.0D-20, -9.7D-11, -1.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.396487D+00 Symmetry=b1g + MO Center= -1.7D-17, -9.7D-11, -3.5D-23, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.396488D+00 Symmetry=ag + MO Center= 1.3D-16, -2.1D-10, 3.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.687785D+00 Symmetry=ag + MO Center= 3.5D-16, 5.6D-10, -4.8D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.663120 5 N s 10 -1.269260 5 N dxx + 13 -1.269262 5 N dyy 15 -1.269259 5 N dzz + 2 1.190127 5 N s 1 -0.433829 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404420D+01 Symmetry=ag + MO Center= -6.8D-18, -8.2D-14, 3.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000798 5 N s + + Vector 2 Occ=1.000000D+00 E=-4.995009D-01 Symmetry=ag + MO Center= -4.0D-32, 1.3D-28, 4.8D-32, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.586671 5 N s 2 0.521900 5 N s + 1 -0.246475 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.548414D-02 Symmetry=b1u + MO Center= 2.7D-33, -1.4D-32, 8.6D-18, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.674918 5 N pz 9 0.475384 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.547767D-02 Symmetry=b3u + MO Center= -1.9D-15, -2.4D-11, -9.4D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.674927 5 N px 7 0.475374 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.547120D-02 Symmetry=b2u + MO Center= -2.4D-21, 4.1D-14, 9.3D-27, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674935 5 N py 8 0.475365 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.102199D-01 Symmetry=b1u + MO Center= 2.7D-18, 6.7D-13, 5.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.049232 5 N pz 6 -0.933469 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.102323D-01 Symmetry=b3u + MO Center= -5.6D-14, 6.7D-13, 6.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.049236 5 N px 4 -0.933462 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.102447D-01 Symmetry=b2u + MO Center= 1.5D-17, -6.5D-11, 1.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.049241 5 N py 5 -0.933456 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.042589D-01 Symmetry=ag + MO Center= 5.6D-14, 8.5D-11, -5.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.987358 5 N s 2 -1.290082 5 N s + 10 -0.336131 5 N dxx 13 -0.336134 5 N dyy + 15 -0.336129 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.573610D+00 Symmetry=ag + MO Center= 1.1D-16, 3.1D-14, -7.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.573610D+00 Symmetry=b2g + MO Center= -2.7D-18, -1.1D-26, 8.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.573614D+00 Symmetry=b3g + MO Center= -2.0D-23, -6.7D-13, -1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.573617D+00 Symmetry=b1g + MO Center= -1.5D-17, 2.3D-11, 1.1D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.573618D+00 Symmetry=ag + MO Center= 1.0D-16, 4.4D-13, -4.4D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.864411D+00 Symmetry=ag + MO Center= 8.2D-16, -2.0D-11, -8.3D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.618836 5 N s 10 -1.261456 5 N dxx + 13 -1.261457 5 N dyy 15 -1.261454 5 N dzz + 2 1.225882 5 N s 1 -0.434400 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.993 0.993 0.993 0.993 0.993 0.993 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.159741 -3.368731 -0.791011 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.159716 -3.368709 -0.791007 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.159767 -3.368753 -0.791014 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.500 -0.095 10.994 + 2 2 2 4 b3g -0.500 -0.095 10.994 + 3 2 2 5 b2g -0.500 -0.095 10.994 + 4 1 5 6 b3u -0.281 0.394 18.341 + 5 1 4 6 b2u -0.281 0.394 18.341 + 6 1 3 6 au -0.281 0.394 18.341 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.2 + 2 12 0 0.49E-01 0.74E-01 0.3 + 3 18 0 0.64E-02 0.31E-02 0.3 + 4 24 5 0.25E-03 0.29E-04 0.3 + 5 25 6 0.95E-05 0.36E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.385014500787 a.u. + = 3.7529 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.393757988 a.u. 10.7147 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72541 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13814 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.07042 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06314 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06314 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99073 + ---------------------------------------------------------------------------- + Root 2 b3g 0.393763775 a.u. 10.7149 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X -0.72541 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13814 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06314 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05155 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05155 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06314 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99073 + ---------------------------------------------------------------------------- + Root 3 b2g 0.393769561 a.u. 10.7150 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72541 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13814 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06314 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06314 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.07042 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99073 + ---------------------------------------------------------------------------- + Root 4 b2u 0.654305304 a.u. 17.8046 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.83909 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70675 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70739 + ---------------------------------------------------------------------------- + Root 5 au 0.654305305 a.u. 17.8046 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48474 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48403 YZ 0.00000 ZZ -0.96896 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40850 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40791 + ---------------------------------------------------------------------------- + Root 6 b3u 0.654310026 a.u. 17.8047 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83908 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70643 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70771 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.385014500787 + Excitation energy = 0.393757988445 + Excited state energy = -53.991256512342 + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 11.4 + Time prior to 1st pass: 11.4 + + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12864065 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3293237644 -5.43D+01 3.40D-02 1.14D-01 11.5 + 3.60D-03 1.15D-02 + d= 0,ls=0.0,diis 2 -54.3480272245 -1.87D-02 1.43D-02 5.06D-02 11.6 + 7.98D-03 2.59D-02 + d= 0,ls=0.0,diis 3 -54.3696235407 -2.16D-02 1.12D-03 2.51D-04 11.7 + 3.29D-04 2.09D-05 + d= 0,ls=0.0,diis 4 -54.3697205611 -9.70D-05 2.30D-05 7.01D-07 11.7 + 1.28D-04 3.19D-06 + d= 0,ls=0.0,diis 5 -54.3697215551 -9.94D-07 1.84D-06 8.48D-10 11.8 + 9.21D-07 4.03D-10 + + + Total DFT energy = -54.369721555148 + One electron energy = -73.858309851793 + Coulomb energy = 26.021960183535 + Exchange-Corr. energy = -6.533371886890 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999396320 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410530D+01 Symmetry=ag + MO Center= -7.6D-18, -4.0D-13, 7.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998999 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.005609D-01 Symmetry=ag + MO Center= -1.5D-15, -1.4D-10, 7.3D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599275 5 N s 3 0.494440 5 N s + 1 -0.254760 5 N s + + Vector 3 Occ=1.000000D+00 E=-2.806848D-01 Symmetry=b1u + MO Center= -5.3D-17, 7.7D-11, -4.5D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.779680 5 N pz 9 0.349124 5 N pz + + Vector 4 Occ=1.000000D+00 E=-2.806805D-01 Symmetry=b3u + MO Center= 1.2D-15, -3.8D-27, -2.3D-25, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.779687 5 N px 7 0.349115 5 N px + + Vector 5 Occ=1.000000D+00 E=-2.806761D-01 Symmetry=b2u + MO Center= -2.2D-17, 2.4D-10, -9.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.779694 5 N py 8 0.349106 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.918221D-01 Symmetry=b1u + MO Center= 8.0D-18, 1.3D-10, 9.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097720 5 N pz 6 -0.847925 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.918355D-01 Symmetry=b3u + MO Center= -5.4D-15, 1.3D-10, 1.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097723 5 N px 4 -0.847919 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.918490D-01 Symmetry=b2u + MO Center= 3.2D-21, -3.6D-11, -1.7D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097726 5 N py 5 -0.847912 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.910298D-01 Symmetry=ag + MO Center= 5.3D-15, 4.0D-10, -8.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.976141 5 N s 2 -1.289737 5 N s + 10 -0.305713 5 N dxx 13 -0.305716 5 N dyy + 15 -0.305710 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.396734D+00 Symmetry=ag + MO Center= -7.8D-18, -3.0D-11, 6.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.396734D+00 Symmetry=b2g + MO Center= 4.5D-17, -2.5D-27, -1.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.396737D+00 Symmetry=b3g + MO Center= 2.3D-28, -2.0D-10, 9.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.396740D+00 Symmetry=b1g + MO Center= 2.1D-17, -1.3D-10, 2.9D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.396741D+00 Symmetry=ag + MO Center= -1.5D-17, -4.2D-10, 7.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.687771D+00 Symmetry=ag + MO Center= 4.4D-16, -6.3D-12, -4.5D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.662781 5 N s 10 -1.269209 5 N dxx + 13 -1.269211 5 N dyy 15 -1.269208 5 N dzz + 2 1.190334 5 N s 1 -0.433910 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404155D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000654 5 N s + + Vector 2 Occ=1.000000D+00 E=-4.997734D-01 Symmetry=ag + MO Center= -3.2D-15, -4.0D-10, 2.0D-15, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589991 5 N s 2 0.522311 5 N s + 1 -0.247094 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.712603D-02 Symmetry=b1u + MO Center= -7.8D-18, -5.1D-11, 1.4D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.674397 5 N pz 9 0.475970 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.711956D-02 Symmetry=b3u + MO Center= -1.5D-16, -5.1D-11, -1.9D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.674406 5 N px 7 0.475960 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.711309D-02 Symmetry=b2u + MO Center= -9.4D-18, 3.7D-10, -1.9D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674415 5 N py 8 0.475950 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.043521D-01 Symmetry=b1u + MO Center= 4.2D-18, 2.3D-12, 9.9D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.048967 5 N pz 6 -0.933845 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.043646D-01 Symmetry=b3u + MO Center= -9.5D-14, 2.3D-12, 1.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.048971 5 N px 4 -0.933839 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.043770D-01 Symmetry=b2u + MO Center= 3.8D-18, -1.3D-09, 3.1D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.048976 5 N py 5 -0.933832 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.991625D-01 Symmetry=ag + MO Center= 9.7D-14, 1.2D-09, -1.0D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988880 5 N s 2 -1.288985 5 N s + 10 -0.337657 5 N dxx 13 -0.337659 5 N dyy + 15 -0.337654 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.575259D+00 Symmetry=ag + MO Center= 4.3D-17, 5.4D-12, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.575260D+00 Symmetry=b2g + MO Center= 3.7D-18, 1.5D-26, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.575263D+00 Symmetry=b3g + MO Center= -2.4D-21, 4.9D-11, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.575267D+00 Symmetry=b1g + MO Center= 5.1D-18, 4.9D-11, -4.4D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.575267D+00 Symmetry=ag + MO Center= 3.3D-17, 7.6D-11, 1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.859724D+00 Symmetry=ag + MO Center= 1.1D-15, -8.9D-12, -1.3D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615759 5 N s 10 -1.261037 5 N dxx + 13 -1.261039 5 N dyy 15 -1.261035 5 N dzz + 2 1.226861 5 N s 1 -0.434407 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.993 0.993 0.993 0.993 0.993 0.993 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7529 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.162695 -3.370607 -0.792088 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.162670 -3.370585 -0.792085 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.162720 -3.370629 -0.792091 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.500 -0.097 10.957 + 2 2 2 4 b3g -0.500 -0.097 10.957 + 3 2 2 5 b2g -0.500 -0.097 10.957 + 4 1 5 6 b3u -0.281 0.392 18.300 + 5 1 4 6 b2u -0.281 0.392 18.300 + 6 1 3 6 au -0.281 0.392 18.300 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.2 + 2 12 0 0.51E-01 0.74E-01 0.3 + 3 18 0 0.70E-02 0.35E-02 0.3 + 4 24 5 0.29E-03 0.34E-04 0.3 + 5 25 6 0.96E-05 0.53E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.369721555148 a.u. + = 3.7529 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.394682398 a.u. 10.7399 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72587 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13864 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07040 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06312 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06312 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99074 + ---------------------------------------------------------------------------- + Root 2 b3g 0.394688195 a.u. 10.7400 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X -0.72587 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13864 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06312 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05154 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05153 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06312 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99074 + ---------------------------------------------------------------------------- + Root 3 b2g 0.394693992 a.u. 10.7402 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72586 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13864 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06312 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06312 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.07040 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99074 + ---------------------------------------------------------------------------- + Root 4 b2u 0.654758181 a.u. 17.8169 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.83964 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70671 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70743 + ---------------------------------------------------------------------------- + Root 5 au 0.654758182 a.u. 17.8169 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48510 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48430 YZ 0.00000 ZZ 0.96959 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40854 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40787 + ---------------------------------------------------------------------------- + Root 6 b3u 0.654762867 a.u. 17.8170 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.83963 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70636 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70778 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.369721555148 + Excitation energy = 0.394682397869 + Excited state energy = -53.975039157279 + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 13.0 + Time prior to 1st pass: 13.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996012 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -53.8241894429 -5.38D+01 2.24D-02 1.39D-01 13.1 + 2.25D-03 2.82D-02 + d= 0,ls=0.0,diis 2 -53.8629987799 -3.88D-02 3.74D-03 5.60D-03 13.2 + 6.05D-03 1.05D-02 + d= 0,ls=0.0,diis 3 -53.8666422660 -3.64D-03 1.56D-03 4.32D-04 13.2 + 1.41D-03 2.12D-04 + d= 0,ls=0.0,diis 4 -53.8669692236 -3.27D-04 2.88D-04 4.89D-06 13.3 + 8.13D-04 5.44D-05 + d= 0,ls=0.0,diis 5 -53.8669963646 -2.71D-05 4.03D-05 2.01D-07 13.3 + 2.85D-05 3.29D-08 + d= 0,ls=0.0,diis 6 -53.8669964562 -9.16D-08 1.08D-06 2.17D-10 13.4 + 4.59D-07 5.93D-11 + + + Total DFT energy = -53.866996456233 + One electron energy = -73.803382147866 + Coulomb energy = 25.951777623233 + Exchange-Corr. energy = -6.015391931601 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999409274 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.420122D+01 Symmetry=ag + MO Center= -1.8D-18, -4.9D-16, -1.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996509 5 N s + + Vector 2 Occ=1.000000D+00 E=-9.563650D-01 Symmetry=ag + MO Center= 1.1D-35, -1.3D-32, -5.3D-34, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.570835 5 N s 3 0.519241 5 N s + 1 -0.255100 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.913927D-01 Symmetry=b1u + MO Center= 2.7D-19, -1.4D-12, 7.8D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.782488 5 N pz 9 0.345482 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.913889D-01 Symmetry=b3u + MO Center= 6.7D-17, -1.4D-12, 2.9D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.782494 5 N px 7 0.345473 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.913852D-01 Symmetry=b2u + MO Center= 8.4D-18, -1.8D-12, -4.5D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.782501 5 N py 8 0.345465 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.487611D-01 Symmetry=b1u + MO Center= -5.3D-18, -1.7D-12, -3.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098872 5 N pz 6 -0.845335 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.487740D-01 Symmetry=b3u + MO Center= 3.4D-16, -1.7D-12, 6.7D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098875 5 N px 4 -0.845329 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.487870D-01 Symmetry=b2u + MO Center= -3.8D-24, 3.2D-16, 2.0D-24, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098878 5 N py 5 -0.845323 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.571392D-01 Symmetry=ag + MO Center= -3.5D-16, -3.8D-12, 2.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993425 5 N s 2 -1.280788 5 N s + 10 -0.325611 5 N dxx 13 -0.325614 5 N dyy + 15 -0.325608 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.601476D+00 Symmetry=ag + MO Center= -1.6D-17, 3.6D-13, -6.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.601477D+00 Symmetry=b2g + MO Center= 5.0D-18, 3.1D-27, -9.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.601480D+00 Symmetry=b3g + MO Center= 6.1D-22, 3.1D-12, 4.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.601483D+00 Symmetry=b1g + MO Center= -8.4D-18, 3.1D-12, 4.5D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.601483D+00 Symmetry=ag + MO Center= -6.6D-17, 5.1D-12, 9.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.930573D+00 Symmetry=ag + MO Center= 2.8D-17, 1.2D-13, 1.8D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.634356 5 N s 10 -1.264255 5 N dxx + 13 -1.264256 5 N dyy 15 -1.264253 5 N dzz + 2 1.213684 5 N s 1 -0.439554 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.412677D+01 Symmetry=ag + MO Center= -1.9D-18, 2.3D-15, -1.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998566 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.917305D-01 Symmetry=ag + MO Center= -1.0D-33, 2.3D-30, -2.0D-33, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.595377 5 N s 2 0.507374 5 N s + 1 -0.247016 5 N s + + Vector 3 Occ=0.000000D+00 E= 7.997831D-02 Symmetry=b1u + MO Center= -2.1D-18, -6.3D-13, 1.3D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.577480 5 N pz 9 0.578633 5 N pz + + Vector 4 Occ=0.000000D+00 E= 7.998583D-02 Symmetry=b3u + MO Center= 4.7D-19, -3.1D-29, -2.9D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.577490 5 N px 7 0.578623 5 N px + + Vector 5 Occ=0.000000D+00 E= 7.999335D-02 Symmetry=b2u + MO Center= 2.9D-30, -8.5D-16, 1.3D-25, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.577500 5 N py 8 0.578612 5 N py + + Vector 6 Occ=0.000000D+00 E= 6.827954D-01 Symmetry=b1u + MO Center= 6.2D-20, 2.6D-15, 3.1D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996692 5 N pz 9 -0.996023 5 N pz + + Vector 7 Occ=0.000000D+00 E= 6.828064D-01 Symmetry=b3u + MO Center= -3.8D-17, 2.6D-15, 7.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.996686 5 N px 7 -0.996029 5 N px + + Vector 8 Occ=0.000000D+00 E= 6.828175D-01 Symmetry=b2u + MO Center= 8.9D-20, 1.1D-10, 1.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996680 5 N py 8 -0.996035 5 N py + + Vector 9 Occ=0.000000D+00 E= 7.519421D-01 Symmetry=ag + MO Center= 6.3D-18, -1.1D-10, -3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.010427 5 N s 2 -1.272694 5 N s + 10 -0.357676 5 N dxx 13 -0.357678 5 N dyy + 15 -0.357674 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.787514D+00 Symmetry=ag + MO Center= -3.2D-19, -5.4D-16, -6.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.787515D+00 Symmetry=b2g + MO Center= 2.0D-18, 2.7D-28, -7.6D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.787518D+00 Symmetry=b3g + MO Center= -8.4D-23, 6.3D-13, -1.6D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.787521D+00 Symmetry=b1g + MO Center= -8.9D-20, -2.6D-15, -2.4D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.787522D+00 Symmetry=ag + MO Center= -7.7D-20, -7.6D-15, -2.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.092518D+00 Symmetry=ag + MO Center= 3.4D-17, -1.1D-12, 1.8D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.586875 5 N s 2 1.249903 5 N s + 10 -1.255543 5 N dxx 13 -1.255545 5 N dyy + 15 -1.255541 5 N dzz 1 -0.439671 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.976 0.976 0.976 0.976 0.976 0.976 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.176281 -3.374179 -0.802102 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.176258 -3.374158 -0.802100 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.176305 -3.374200 -0.802105 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26213819 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.692 0.080 20.999 + 2 2 2 4 b3g -0.692 0.080 20.999 + 3 2 2 5 b2g -0.692 0.080 21.000 + 4 1 5 6 b3u -0.491 0.549 28.304 + 5 1 4 6 b2u -0.491 0.549 28.304 + 6 1 3 6 au -0.491 0.549 28.304 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.18E+00 0.10+100 0.2 + 2 12 0 0.79E-01 0.64E-01 0.3 + 3 18 0 0.43E-01 0.86E-02 0.3 + 4 24 0 0.12E-01 0.12E-02 0.3 + 5 30 5 0.31E-02 0.55E-04 0.3 + 6 31 6 0.51E-04 0.83E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -53.866996456233 a.u. + = 3.7519 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.391531326 a.u. 10.6541 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.73437 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14077 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06930 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06213 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06213 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98552 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.10816 + ---------------------------------------------------------------------------- + Root 2 b3g 0.391537227 a.u. 10.6543 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X -0.73437 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14077 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06213 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05073 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05073 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06213 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98552 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.10816 + ---------------------------------------------------------------------------- + Root 3 b2g 0.391543126 a.u. 10.6544 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73436 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14077 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06213 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06213 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06930 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98552 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.10816 + ---------------------------------------------------------------------------- + Root 4 b2u 0.691741450 a.u. 18.8233 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.83638 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70628 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70786 + ---------------------------------------------------------------------------- + Root 5 au 0.691741460 a.u. 18.8233 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48287 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48277 YZ 0.00000 ZZ 0.96583 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40825 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40817 + ---------------------------------------------------------------------------- + Root 6 b3u 0.691746214 a.u. 18.8234 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83638 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70548 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70866 + + Target root = 1 + Target symmetry = none + Ground state energy = -53.866996456233 + Excitation energy = 0.391531326500 + Excited state energy = -53.475465129733 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 14.9 + Time prior to 1st pass: 14.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996012 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2954146852 -5.43D+01 2.59D-02 1.08D-01 15.0 + 2.63D-03 5.82D-03 + d= 0,ls=0.0,diis 2 -54.3296231657 -3.42D-02 6.02D-03 1.25D-02 15.1 + 6.26D-03 1.45D-02 + d= 0,ls=0.0,diis 3 -54.3360287035 -6.41D-03 1.11D-03 1.35D-04 15.1 + 1.82D-03 3.00D-04 + d= 0,ls=0.0,diis 4 -54.3362626217 -2.34D-04 1.62D-04 1.44D-06 15.2 + 4.22D-04 1.38D-05 + d= 0,ls=0.0,diis 5 -54.3362698689 -7.25D-06 1.50D-05 2.78D-08 15.3 + 5.21D-06 1.50D-09 + d= 0,ls=0.0,diis 6 -54.3362698795 -1.06D-08 2.48D-07 7.01D-12 15.4 + 1.19D-07 1.20D-12 + + + Total DFT energy = -54.336269879508 + One electron energy = -73.862851114061 + Coulomb energy = 26.028905264996 + Exchange-Corr. energy = -6.502324030443 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999404981 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.447884D+01 Symmetry=ag + MO Center= -3.3D-18, 3.4D-13, 3.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999338 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.720952D-01 Symmetry=ag + MO Center= -3.9D-16, -9.3D-10, 4.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.595391 5 N s 3 0.495623 5 N s + 1 -0.254008 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.093930D-01 Symmetry=b1u + MO Center= -1.5D-17, -4.5D-10, -4.0D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.781626 5 N pz 9 0.346601 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.093892D-01 Symmetry=b3u + MO Center= 2.9D-16, 1.8D-28, -6.9D-27, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.781633 5 N px 7 0.346592 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.093854D-01 Symmetry=b2u + MO Center= 6.9D-26, 8.6D-10, -1.2D-22, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781640 5 N py 8 0.346583 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.910432D-01 Symmetry=b1u + MO Center= 4.1D-18, -5.3D-10, -3.7D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098520 5 N pz 6 -0.846131 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.910563D-01 Symmetry=b3u + MO Center= 7.4D-16, -5.3D-10, -1.2D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098523 5 N px 4 -0.846125 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.910694D-01 Symmetry=b2u + MO Center= -3.2D-21, 6.9D-11, 5.4D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098526 5 N py 5 -0.846119 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.880431D-01 Symmetry=ag + MO Center= -8.1D-16, 1.4D-25, 3.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.989582 5 N s 2 -1.280441 5 N s + 10 -0.316672 5 N dxx 13 -0.316676 5 N dyy + 15 -0.316669 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.524238D+00 Symmetry=ag + MO Center= 8.4D-18, 2.7D-26, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.524238D+00 Symmetry=b2g + MO Center= 1.1D-17, 1.1D-42, 1.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.524241D+00 Symmetry=b3g + MO Center= -1.0D-29, 9.8D-10, 1.4D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.524244D+00 Symmetry=b1g + MO Center= -4.6D-20, 5.3D-10, -2.1D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.524245D+00 Symmetry=ag + MO Center= 5.6D-18, 1.1D-26, -6.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.845753D+00 Symmetry=ag + MO Center= 1.5D-16, 5.4D-26, -1.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.646318 5 N s 10 -1.266518 5 N dxx + 13 -1.266520 5 N dyy 15 -1.266517 5 N dzz + 2 1.202266 5 N s 1 -0.433968 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.440756D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001427 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.150472D-01 Symmetry=ag + MO Center= -4.5D-16, -1.8D-10, 4.9D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589969 5 N s 2 0.515151 5 N s + 1 -0.244420 5 N s + + Vector 3 Occ=0.000000D+00 E= 1.837452D-02 Symmetry=b1u + MO Center= -2.3D-18, -5.8D-10, -3.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.609610 5 N pz 9 0.545912 5 N pz + + Vector 4 Occ=0.000000D+00 E= 1.838173D-02 Symmetry=b3u + MO Center= 1.6D-16, -5.8D-10, -8.5D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.609620 5 N px 7 0.545901 5 N px + + Vector 5 Occ=0.000000D+00 E= 1.838894D-02 Symmetry=b2u + MO Center= 3.7D-18, 1.4D-09, -3.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.609630 5 N py 8 0.545891 5 N py + + Vector 6 Occ=0.000000D+00 E= 6.265507D-01 Symmetry=b1u + MO Center= -3.3D-19, -4.2D-11, 3.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.014327 5 N pz 6 0.977371 5 N pz + + Vector 7 Occ=0.000000D+00 E= 6.265622D-01 Symmetry=b3u + MO Center= -3.7D-15, -4.2D-11, 2.0D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.014332 5 N px 4 0.977365 5 N px + + Vector 8 Occ=0.000000D+00 E= 6.265738D-01 Symmetry=b2u + MO Center= -2.7D-22, 2.9D-11, 1.7D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.014338 5 N py 5 0.977358 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.950727D-01 Symmetry=ag + MO Center= 3.9D-15, -3.5D-09, -3.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.000512 5 N s 2 -1.280243 5 N s + 10 -0.347917 5 N dxx 13 -0.347919 5 N dyy + 15 -0.347914 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.706480D+00 Symmetry=ag + MO Center= 1.5D-17, 1.7D-10, 5.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.706480D+00 Symmetry=b2g + MO Center= 2.6D-18, -1.4D-27, 8.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.706484D+00 Symmetry=b3g + MO Center= 3.5D-20, 6.3D-10, 3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.706487D+00 Symmetry=b1g + MO Center= -4.1D-18, 6.3D-10, -5.5D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.706488D+00 Symmetry=ag + MO Center= 5.6D-18, 2.4D-09, 1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.009400D+00 Symmetry=ag + MO Center= 1.5D-16, -2.3D-10, -1.4D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.601339 5 N s 10 -1.258261 5 N dxx + 13 -1.258263 5 N dyy 15 -1.258260 5 N dzz + 2 1.238979 5 N s 1 -0.434540 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.982 0.982 0.982 0.982 0.982 0.982 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.155203 -3.359430 -0.795773 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.155178 -3.359409 -0.795770 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.155228 -3.359452 -0.795776 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26213819 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.615 0.018 17.236 + 2 2 2 4 b3g -0.615 0.018 17.236 + 3 2 2 5 b2g -0.615 0.018 17.237 + 4 1 5 6 b3u -0.409 0.491 24.502 + 5 1 4 6 b2u -0.409 0.491 24.502 + 6 1 3 6 au -0.409 0.491 24.502 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.67E-01 0.66E-01 0.4 + 3 18 0 0.22E-01 0.56E-02 0.4 + 4 24 0 0.50E-02 0.35E-03 0.4 + 5 30 5 0.51E-03 0.49E-05 0.4 + 6 31 6 0.24E-04 0.24E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.336269879508 a.u. + = 3.7530 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.392207423 a.u. 10.6725 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72829 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13869 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05080 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07144 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06405 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06405 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98733 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.08198 + ---------------------------------------------------------------------------- + Root 2 b3g 0.392213311 a.u. 10.6727 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.72829 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13869 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06405 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05080 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05230 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05230 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06405 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98733 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.08198 + ---------------------------------------------------------------------------- + Root 3 b2g 0.392219199 a.u. 10.6728 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72828 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13869 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06405 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06405 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05081 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.07144 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98733 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.08198 + ---------------------------------------------------------------------------- + Root 4 b2u 0.665924802 a.u. 18.1207 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83372 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70677 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70735 + ---------------------------------------------------------------------------- + Root 5 au 0.665924805 a.u. 18.1207 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48135 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48120 YZ 0.00000 ZZ -0.96276 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40826 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40814 + ---------------------------------------------------------------------------- + Root 6 b3u 0.665929692 a.u. 18.1209 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83371 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70649 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70764 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.336269879508 + Excitation energy = 0.392207422608 + Excited state energy = -53.944062456900 + + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996012 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.0489273534 -5.40D+01 2.20D-02 1.04D-01 17.7 + 1.62D-03 3.93D-03 + d= 0,ls=0.0,diis 2 -54.0858788398 -3.70D-02 2.55D-03 3.92D-03 17.7 + 5.61D-03 1.04D-02 + d= 0,ls=0.0,diis 3 -54.0891301404 -3.25D-03 1.45D-03 2.45D-04 17.8 + 2.36D-03 5.36D-04 + d= 0,ls=0.0,diis 4 -54.0895478553 -4.18D-04 2.72D-04 5.33D-06 17.8 + 5.95D-04 2.40D-05 + d= 0,ls=0.0,diis 5 -54.0895631957 -1.53D-05 2.97D-05 1.38D-07 17.9 + 1.48D-05 8.26D-09 + d= 0,ls=0.0,diis 6 -54.0895632451 -4.95D-08 8.39D-07 8.20D-11 17.9 + 5.17D-07 3.39D-11 + + + Total DFT energy = -54.089563245150 + One electron energy = -73.852077084429 + Coulomb energy = 26.016286487043 + Exchange-Corr. energy = -6.253772647763 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999408154 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.487767D+01 Symmetry=ag + MO Center= -1.1D-18, 6.2D-16, -8.0D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998970 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.007015D+00 Symmetry=ag + MO Center= -1.6D-17, -3.9D-12, 1.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.593869 5 N s 3 0.485315 5 N s + 1 -0.253407 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.983402D-01 Symmetry=b1u + MO Center= 1.4D-34, -7.2D-34, -1.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.782425 5 N pz 9 0.345563 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.983370D-01 Symmetry=b3u + MO Center= -3.3D-17, -1.8D-12, 9.0D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.782432 5 N px 7 0.345554 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.983338D-01 Symmetry=b2u + MO Center= -1.8D-18, 8.3D-13, -1.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.782439 5 N py 8 0.345546 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.549191D-01 Symmetry=b1u + MO Center= -4.0D-34, 6.9D-35, 1.2D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098847 5 N pz 6 -0.845393 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.549318D-01 Symmetry=b3u + MO Center= 8.9D-16, -2.3D-12, 1.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098849 5 N px 4 -0.845387 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.549445D-01 Symmetry=b2u + MO Center= 1.2D-25, 3.7D-13, 1.7D-30, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098852 5 N py 5 -0.845380 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.493492D-01 Symmetry=ag + MO Center= -8.8D-16, -5.4D-12, -2.9D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.006001 5 N s 2 -1.267803 5 N s + 10 -0.328508 5 N dxx 13 -0.328511 5 N dyy + 15 -0.328505 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.615872D+00 Symmetry=ag + MO Center= 1.5D-17, 5.1D-13, 1.6D-33, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.615872D+00 Symmetry=b2g + MO Center= -5.9D-33, 1.1D-34, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.615875D+00 Symmetry=b3g + MO Center= -9.7D-28, 2.3D-27, 1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.615878D+00 Symmetry=b1g + MO Center= 1.8D-18, 4.1D-12, -7.5D-29, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.615879D+00 Symmetry=ag + MO Center= 8.1D-18, 7.4D-12, -5.4D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.989516D+00 Symmetry=ag + MO Center= 1.9D-17, 1.8D-13, 1.3D-28, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.629381 5 N s 10 -1.263491 5 N dxx + 13 -1.263493 5 N dyy 15 -1.263489 5 N dzz + 2 1.216326 5 N s 1 -0.435623 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.479260D+01 Symmetry=ag + MO Center= -8.1D-19, 4.6D-17, -6.5D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001492 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.836474D-01 Symmetry=ag + MO Center= -7.4D-18, -9.9D-14, 4.4D-17, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591027 5 N s 2 0.505136 5 N s + 1 -0.241992 5 N s + + Vector 3 Occ=0.000000D+00 E= 9.146382D-02 Symmetry=b1u + MO Center= -1.9D-18, -1.1D-13, -4.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.615314 5 N pz 6 0.539972 5 N pz + + Vector 4 Occ=0.000000D+00 E= 9.147184D-02 Symmetry=b3u + MO Center= -6.0D-17, -1.1D-13, 1.3D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.615305 5 N px 4 0.539982 5 N px + + Vector 5 Occ=0.000000D+00 E= 9.147987D-02 Symmetry=b2u + MO Center= -4.4D-17, 2.7D-13, 7.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615295 5 N py 5 0.539992 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.175837D-01 Symmetry=b1u + MO Center= 4.6D-19, 1.2D-14, 3.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.017501 5 N pz 9 -0.973790 5 N pz + + Vector 7 Occ=0.000000D+00 E= 7.175943D-01 Symmetry=b3u + MO Center= 4.3D-16, 1.2D-14, -4.1D-19, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.017496 5 N px 7 -0.973796 5 N px + + Vector 8 Occ=0.000000D+00 E= 7.176049D-01 Symmetry=b2u + MO Center= 7.4D-26, 9.1D-15, -2.1D-26, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.017490 5 N py 8 -0.973802 5 N py + + Vector 9 Occ=0.000000D+00 E= 7.499841D-01 Symmetry=ag + MO Center= -3.7D-16, -6.1D-13, -3.4D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.014085 5 N s 2 -1.269805 5 N s + 10 -0.360380 5 N dxx 13 -0.360382 5 N dyy + 15 -0.360378 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.802879D+00 Symmetry=ag + MO Center= -2.7D-19, 3.2D-14, 2.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.802879D+00 Symmetry=b2g + MO Center= 1.5D-18, 1.2D-26, -1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.802882D+00 Symmetry=b3g + MO Center= 1.1D-27, 1.0D-13, -7.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.802886D+00 Symmetry=b1g + MO Center= 4.4D-17, 1.0D-13, 2.4D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.802886D+00 Symmetry=ag + MO Center= -8.7D-19, 4.5D-13, 8.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.133222D+00 Symmetry=ag + MO Center= 1.2D-17, -5.6D-14, -1.3D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.583845 5 N s 2 1.253754 5 N s + 10 -1.254767 5 N dxx 13 -1.254768 5 N dyy + 15 -1.254765 5 N dzz 1 -0.436140 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.967 0.967 0.967 0.967 0.967 0.967 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7538 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.152694 -3.351296 -0.801398 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.152670 -3.351275 -0.801395 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.152719 -3.351318 -0.801401 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26213819 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.684 0.091 21.092 + 2 2 2 4 b3g -0.684 0.091 21.092 + 3 2 2 5 b2g -0.684 0.091 21.092 + 4 1 5 6 b3u -0.498 0.555 28.660 + 5 1 4 6 b2u -0.498 0.555 28.661 + 6 1 3 6 au -0.498 0.555 28.661 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.18E+00 0.10+100 0.2 + 2 12 0 0.77E-01 0.63E-01 0.2 + 3 18 0 0.50E-01 0.86E-02 0.2 + 4 24 0 0.11E-01 0.12E-02 0.2 + 5 30 5 0.22E-02 0.46E-04 0.2 + 6 31 6 0.67E-04 0.38E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.089563245150 a.u. + = 3.7538 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.399307130 a.u. 10.8657 eV + = 3.7568 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73514 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14386 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06946 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06227 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06227 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98281 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.13149 + ---------------------------------------------------------------------------- + Root 2 b3g 0.399313249 a.u. 10.8659 eV + = 3.7568 + ---------------------------------------------------------------------------- + Transition Moments X 0.73513 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14386 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06227 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05085 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05085 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06227 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98281 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.13149 + ---------------------------------------------------------------------------- + Root 3 b2g 0.399319369 a.u. 10.8660 eV + = 3.7568 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73513 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14387 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06227 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06227 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06946 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98281 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.13148 + ---------------------------------------------------------------------------- + Root 4 b2u 0.692895107 a.u. 18.8546 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.83375 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70637 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70777 + ---------------------------------------------------------------------------- + Root 5 au 0.692895116 a.u. 18.8546 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48135 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48124 YZ 0.00000 ZZ -0.96279 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40825 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.692900116 a.u. 18.8548 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.83374 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70568 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70846 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.089563245150 + Excitation energy = 0.399307129961 + Excited state energy = -53.690256115189 + + + Task times cpu: 1.5s wall: 1.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3487635167 -5.43D+01 3.39D-02 1.13D-01 19.3 + 2.61D-03 6.25D-03 + d= 0,ls=0.0,diis 2 -54.3689029612 -2.01D-02 1.35D-02 4.72D-02 19.4 + 7.58D-03 2.52D-02 + d= 0,ls=0.0,diis 3 -54.3893260205 -2.04D-02 7.77D-04 9.45D-05 19.4 + 1.01D-03 8.74D-05 + d= 0,ls=0.0,diis 4 -54.3894072492 -8.12D-05 5.53D-05 1.65D-07 19.5 + 2.18D-04 4.39D-06 + d= 0,ls=0.0,diis 5 -54.3894090716 -1.82D-06 1.11D-06 1.01D-09 19.6 + 2.51D-06 2.23D-09 + d= 0,ls=0.0,diis 6 -54.3894090722 -6.52D-10 2.78D-07 1.82D-11 19.7 + 5.68D-08 4.94D-12 + + + Total DFT energy = -54.389409072241 + One electron energy = -73.871749684353 + Coulomb energy = 26.038430316107 + Exchange-Corr. energy = -6.556089703995 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999404508 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410486D+01 Symmetry=ag + MO Center= -9.8D-18, 2.7D-12, 9.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998989 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.022146D-01 Symmetry=ag + MO Center= -1.4D-15, -2.1D-09, 8.1D-17, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.598293 5 N s 3 0.494359 5 N s + 1 -0.254561 5 N s + + Vector 3 Occ=1.000000D+00 E=-2.818783D-01 Symmetry=b1u + MO Center= -8.6D-18, -4.0D-09, 1.1D-19, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.781596 5 N pz 9 0.346640 5 N pz + + Vector 4 Occ=1.000000D+00 E=-2.818739D-01 Symmetry=b3u + MO Center= 1.2D-15, -4.0D-09, -1.9D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.781603 5 N px 7 0.346631 5 N px + + Vector 5 Occ=1.000000D+00 E=-2.818696D-01 Symmetry=b2u + MO Center= 2.5D-20, 1.1D-09, -1.4D-20, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781611 5 N py 8 0.346621 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.972804D-01 Symmetry=b1u + MO Center= 2.0D-31, -2.9D-25, -4.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098508 5 N pz 6 -0.846159 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.972942D-01 Symmetry=b3u + MO Center= 3.0D-16, 4.8D-25, -1.7D-31, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098510 5 N px 4 -0.846152 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.973080D-01 Symmetry=b2u + MO Center= -4.4D-25, 9.7D-10, 5.0D-25, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098513 5 N py 5 -0.846146 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.913974D-01 Symmetry=ag + MO Center= -4.8D-18, 3.6D-24, 2.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.973874 5 N s 2 -1.291442 5 N s + 10 -0.304113 5 N dxx 13 -0.304116 5 N dyy + 15 -0.304109 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.393755D+00 Symmetry=ag + MO Center= -3.6D-17, -6.3D-27, 2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965941 5 N dzz 10 -0.707070 5 N dxx + 13 -0.258863 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.393756D+00 Symmetry=b2g + MO Center= 8.6D-18, -3.8D-40, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.393759D+00 Symmetry=b3g + MO Center= -2.1D-33, 4.0D-09, -8.4D-25, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.393762D+00 Symmetry=b1g + MO Center= 8.2D-26, 4.0D-09, -1.4D-34, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.393762D+00 Symmetry=ag + MO Center= 5.3D-18, -3.5D-26, 4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965911 5 N dyy 10 -0.707143 5 N dxx + 15 -0.258775 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.685830D+00 Symmetry=ag + MO Center= -3.4D-18, 1.4D-24, 2.7D-18, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.665496 5 N s 10 -1.269594 5 N dxx + 13 -1.269596 5 N dyy 15 -1.269593 5 N dzz + 2 1.188979 5 N s 1 -0.433979 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404063D+01 Symmetry=ag + MO Center= -1.3D-17, 1.0D-11, 1.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001163 5 N s + + Vector 2 Occ=1.000000D+00 E=-4.970320D-01 Symmetry=ag + MO Center= -1.7D-15, 6.2D-10, 1.2D-15, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.578460 5 N s 2 0.518318 5 N s + 1 -0.244407 5 N s + + Vector 3 Occ=0.000000D+00 E=-8.650157D-02 Symmetry=b1u + MO Center= 1.9D-31, -2.1D-31, -9.9D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.682020 5 N pz 9 0.467366 5 N pz + + Vector 4 Occ=0.000000D+00 E=-8.649519D-02 Symmetry=b3u + MO Center= 1.5D-15, -4.3D-31, -2.8D-31, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.682028 5 N px 7 0.467356 5 N px + + Vector 5 Occ=0.000000D+00 E=-8.648882D-02 Symmetry=b2u + MO Center= 4.0D-25, -1.6D-09, -2.9D-25, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.682036 5 N py 8 0.467347 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.418471D-01 Symmetry=b1u + MO Center= 1.2D-32, -1.4D-32, -1.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.052828 5 N pz 6 -0.928292 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.418596D-01 Symmetry=b3u + MO Center= 1.4D-16, -1.6D-32, -8.9D-33, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.052832 5 N px 4 -0.928286 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.418720D-01 Symmetry=b2u + MO Center= -8.6D-26, 9.3D-10, 6.4D-26, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.052837 5 N py 5 -0.928280 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.177948D-01 Symmetry=ag + MO Center= 4.0D-31, 3.5D-24, -4.0D-31, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.985362 5 N s 2 -1.291519 5 N s + 10 -0.334158 5 N dxx 13 -0.334160 5 N dyy + 15 -0.334155 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.569112D+00 Symmetry=ag + MO Center= 2.1D-33, -1.2D-26, -2.8D-32, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965912 5 N dzz 10 -0.707148 5 N dxx + 13 -0.258757 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.569113D+00 Symmetry=b2g + MO Center= 1.1D-32, -1.8D-42, 9.9D-43, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.569116D+00 Symmetry=b3g + MO Center= 1.3D-50, 1.7D-42, 2.8D-42, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.569120D+00 Symmetry=b1g + MO Center= -1.0D-40, -7.3D-47, 1.1D-48, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.569120D+00 Symmetry=ag + MO Center= 2.7D-32, -3.1D-26, 3.6D-32, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965939 5 N dyy 10 -0.707065 5 N dxx + 15 -0.258881 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.880149D+00 Symmetry=ag + MO Center= 9.1D-32, 1.7D-24, -1.4D-31, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.624228 5 N s 10 -1.262002 5 N dxx + 13 -1.262004 5 N dyy 15 -1.262000 5 N dzz + 2 1.225889 5 N s 1 -0.434708 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.994 0.994 0.994 0.994 0.994 0.994 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7528 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.147468 -3.357765 -0.789703 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.147443 -3.357743 -0.789700 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.147493 -3.357787 -0.789706 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.497 -0.087 11.171 + 2 2 2 4 b3g -0.497 -0.086 11.171 + 3 2 2 5 b2g -0.497 -0.086 11.171 + 4 1 5 6 b3u -0.282 0.397 18.481 + 5 1 4 6 b2u -0.282 0.397 18.481 + 6 1 3 6 au -0.282 0.397 18.481 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.2 + 2 12 0 0.43E-01 0.72E-01 0.3 + 3 18 0 0.52E-02 0.23E-02 0.3 + 4 24 5 0.23E-03 0.24E-04 0.3 + 5 25 6 0.15E-04 0.34E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.389409072241 a.u. + = 3.7528 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.392283190 a.u. 10.6746 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72489 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13742 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07047 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06318 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06318 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99085 + ---------------------------------------------------------------------------- + Root 2 b3g 0.392288953 a.u. 10.6747 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.72489 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13742 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06318 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05158 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05159 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06318 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99085 + ---------------------------------------------------------------------------- + Root 3 b2g 0.392294710 a.u. 10.6749 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72489 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13742 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06318 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06318 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.07047 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99085 + ---------------------------------------------------------------------------- + Root 4 b2u 0.654448957 a.u. 17.8085 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83613 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70681 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70733 + ---------------------------------------------------------------------------- + Root 5 au 0.654448958 a.u. 17.8085 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48295 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48239 YZ 0.00000 ZZ -0.96554 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40844 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40797 + ---------------------------------------------------------------------------- + Root 6 b3u 0.654453789 a.u. 17.8086 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83612 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70655 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70759 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.389409072241 + Excitation energy = 0.392283190039 + Excited state energy = -53.997125882202 + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 20.9 + Time prior to 1st pass: 20.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3057272819 -5.43D+01 3.36D-02 1.11D-01 21.0 + 3.62D-03 1.24D-02 + d= 0,ls=0.0,diis 2 -54.3237453386 -1.80D-02 1.42D-02 4.96D-02 21.0 + 7.95D-03 2.54D-02 + d= 0,ls=0.0,diis 3 -54.3450011425 -2.13D-02 1.16D-03 2.87D-04 21.1 + 3.30D-04 1.83D-05 + d= 0,ls=0.0,diis 4 -54.3451083637 -1.07D-04 1.30D-05 4.06D-07 21.2 + 1.18D-04 2.43D-06 + d= 0,ls=0.0,diis 5 -54.3451091154 -7.52D-07 2.20D-06 1.26D-09 21.3 + 9.37D-07 7.12D-10 + + + Total DFT energy = -54.345109115371 + One electron energy = -73.844660127547 + Coulomb energy = 26.005589231495 + Exchange-Corr. energy = -6.506038219319 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999389987 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409615D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999014 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.999441D-01 Symmetry=ag + MO Center= -1.1D-15, -1.6D-10, 1.1D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599457 5 N s 3 0.493618 5 N s + 1 -0.254706 5 N s + + Vector 3 Occ=1.000000D+00 E=-2.791652D-01 Symmetry=b1u + MO Center= 3.0D-32, 9.4D-33, -7.9D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778278 5 N pz 9 0.350937 5 N pz + + Vector 4 Occ=1.000000D+00 E=-2.791608D-01 Symmetry=b3u + MO Center= 6.8D-16, -3.4D-10, -3.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.778285 5 N px 7 0.350928 5 N px + + Vector 5 Occ=1.000000D+00 E=-2.791564D-01 Symmetry=b2u + MO Center= -1.2D-17, -2.0D-10, -5.2D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.778292 5 N py 8 0.350919 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.919045D-01 Symmetry=b1u + MO Center= 4.3D-18, -4.0D-10, 4.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097142 5 N pz 6 -0.849212 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.919180D-01 Symmetry=b3u + MO Center= -4.5D-15, -4.0D-10, 6.0D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097145 5 N px 4 -0.849206 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.919314D-01 Symmetry=b2u + MO Center= -1.2D-20, 8.5D-11, 6.7D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097148 5 N py 5 -0.849199 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.906853D-01 Symmetry=ag + MO Center= 4.4D-15, -1.3D-09, -4.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.978258 5 N s 2 -1.288150 5 N s + 10 -0.307223 5 N dxx 13 -0.307226 5 N dyy + 15 -0.307220 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.397412D+00 Symmetry=ag + MO Center= 3.4D-17, 1.0D-10, 1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.397412D+00 Symmetry=b2g + MO Center= -4.3D-18, 9.7D-28, 2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.397415D+00 Symmetry=b3g + MO Center= 2.4D-20, 4.0D-10, 5.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.397418D+00 Symmetry=b1g + MO Center= 1.2D-17, 7.3D-10, -9.5D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.397419D+00 Symmetry=ag + MO Center= 5.9D-17, 1.4D-09, -4.0D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.689857D+00 Symmetry=ag + MO Center= 4.2D-16, 1.9D-11, -5.0D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.660506 5 N s 10 -1.268845 5 N dxx + 13 -1.268847 5 N dyy 15 -1.268843 5 N dzz + 2 1.191960 5 N s 1 -0.433972 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.403439D+01 Symmetry=ag + MO Center= -3.0D-18, 2.7D-13, 3.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000513 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.002415D-01 Symmetry=ag + MO Center= -1.5D-15, 1.2D-10, 1.4D-15, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591469 5 N s 2 0.522482 5 N s + 1 -0.247461 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.782606D-02 Symmetry=b1u + MO Center= -2.9D-17, -1.1D-10, -3.8D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.677094 5 N pz 9 0.472936 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.781963D-02 Symmetry=b3u + MO Center= 2.7D-16, -1.2D-10, -4.3D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677102 5 N px 7 0.472926 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.781321D-02 Symmetry=b2u + MO Center= -7.1D-18, -1.3D-11, -1.4D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677111 5 N py 8 0.472916 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.057141D-01 Symmetry=b1u + MO Center= -1.5D-30, 3.6D-27, -2.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.050338 5 N pz 6 -0.931892 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.057266D-01 Symmetry=b3u + MO Center= -3.3D-14, -4.9D-11, 5.8D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.050342 5 N px 4 -0.931885 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.057390D-01 Symmetry=b2u + MO Center= -4.4D-21, 2.0D-11, -1.1D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.050347 5 N py 5 -0.931879 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.975858D-01 Symmetry=ag + MO Center= 3.4D-14, -7.0D-10, -1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.987280 5 N s 2 -1.290223 5 N s + 10 -0.336561 5 N dxx 13 -0.336563 5 N dyy + 15 -0.336559 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.576216D+00 Symmetry=ag + MO Center= 1.7D-17, 4.2D-11, 4.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.576217D+00 Symmetry=b2g + MO Center= 2.9D-17, -2.1D-27, 3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.576220D+00 Symmetry=b3g + MO Center= 1.3D-20, 1.1D-10, 1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.576224D+00 Symmetry=b1g + MO Center= 7.3D-18, 1.7D-10, -9.1D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.576224D+00 Symmetry=ag + MO Center= -2.4D-17, 5.6D-10, 1.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.862223D+00 Symmetry=ag + MO Center= 4.8D-16, -3.2D-11, -1.8D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.617188 5 N s 10 -1.261324 5 N dxx + 13 -1.261326 5 N dyy 15 -1.261323 5 N dzz + 2 1.225486 5 N s 1 -0.434457 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.994 0.994 0.994 0.994 0.994 0.994 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.172577 -3.379997 -0.792579 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.172551 -3.379975 -0.792576 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.172602 -3.380020 -0.792582 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.500 -0.098 10.950 + 2 2 2 4 b3g -0.500 -0.098 10.950 + 3 2 2 5 b2g -0.500 -0.098 10.951 + 4 1 5 6 b3u -0.279 0.392 18.261 + 5 1 4 6 b2u -0.279 0.392 18.261 + 6 1 3 6 au -0.279 0.392 18.261 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.18E+00 0.10+100 0.2 + 2 12 0 0.53E-01 0.74E-01 0.3 + 3 18 0 0.74E-02 0.37E-02 0.3 + 4 24 5 0.33E-03 0.37E-04 0.3 + 5 25 6 0.11E-04 0.70E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.345109115371 a.u. + = 3.7530 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.396335874 a.u. 10.7849 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72624 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13936 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07046 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06317 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06317 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99084 + ---------------------------------------------------------------------------- + Root 2 b3g 0.396341696 a.u. 10.7850 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.72624 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13936 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06317 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05158 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05158 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06317 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99084 + ---------------------------------------------------------------------------- + Root 3 b2g 0.396347518 a.u. 10.7852 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72624 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13936 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06317 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06317 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.07046 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99084 + ---------------------------------------------------------------------------- + Root 4 b2u 0.654330298 a.u. 17.8052 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.84221 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70669 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70745 + ---------------------------------------------------------------------------- + Root 5 au 0.654330300 a.u. 17.8052 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48662 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48576 YZ 0.00000 ZZ 0.97257 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40857 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40785 + ---------------------------------------------------------------------------- + Root 6 b3u 0.654334928 a.u. 17.8054 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.84221 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70632 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70782 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.345109115371 + Excitation energy = 0.396335873823 + Excited state energy = -53.948773241548 + + + Task times cpu: 1.6s wall: 1.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 22.5 + Time prior to 1st pass: 22.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3607069702 -5.44D+01 3.34D-02 1.07D-01 22.6 + 3.27D-03 8.74D-03 + d= 0,ls=0.0,diis 2 -54.3792988988 -1.86D-02 1.37D-02 4.76D-02 22.7 + 7.74D-03 2.48D-02 + d= 0,ls=0.0,diis 3 -54.3997683628 -2.05D-02 9.59D-04 1.62D-04 22.7 + 4.86D-04 2.72D-05 + d= 0,ls=0.0,diis 4 -54.3998424680 -7.41D-05 1.87D-05 6.09D-07 22.8 + 1.30D-04 3.39D-06 + d= 0,ls=0.0,diis 5 -54.3998434762 -1.01D-06 2.22D-06 1.10D-09 22.9 + 6.87D-07 4.53D-10 + d= 0,ls=0.0,diis 6 -54.3998434767 -4.72D-10 4.09D-08 5.26D-13 23.0 + 3.05D-08 2.99D-13 + + + Total DFT energy = -54.399843476678 + One electron energy = -73.851336461070 + Coulomb energy = 26.014361461922 + Exchange-Corr. energy = -6.562868477530 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999390855 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410263D+01 Symmetry=ag + MO Center= -9.1D-18, 1.7D-12, 1.0D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999294 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.008339D-01 Symmetry=ag + MO Center= -1.4D-15, 5.7D-10, 1.8D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600765 5 N s 3 0.490003 5 N s + 1 -0.254256 5 N s + + Vector 3 Occ=1.000000D+00 E=-2.774631D-01 Symmetry=b1u + MO Center= 9.6D-18, -3.0D-10, -1.4D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778537 5 N pz 9 0.350603 5 N pz + + Vector 4 Occ=1.000000D+00 E=-2.774587D-01 Symmetry=b3u + MO Center= 1.3D-15, -3.1D-10, 1.4D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.778544 5 N px 7 0.350594 5 N px + + Vector 5 Occ=1.000000D+00 E=-2.774543D-01 Symmetry=b2u + MO Center= 1.5D-17, -1.0D-09, 1.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.778551 5 N py 8 0.350584 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.974618D-01 Symmetry=b1u + MO Center= -1.6D-17, -5.1D-10, 6.7D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097249 5 N pz 6 -0.848975 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.974752D-01 Symmetry=b3u + MO Center= -5.7D-15, -5.1D-10, -4.9D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097252 5 N px 4 -0.848968 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.974887D-01 Symmetry=b2u + MO Center= -1.2D-20, 1.4D-10, 7.7D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097255 5 N py 5 -0.848962 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.949162D-01 Symmetry=ag + MO Center= 5.4D-15, -1.6D-09, -6.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977206 5 N s 2 -1.288549 5 N s + 10 -0.305879 5 N dxx 13 -0.305883 5 N dyy + 15 -0.305876 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.396051D+00 Symmetry=ag + MO Center= -6.7D-17, 1.3D-10, -3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.396052D+00 Symmetry=b2g + MO Center= 6.6D-18, -2.0D-28, -9.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.396055D+00 Symmetry=b3g + MO Center= -2.3D-27, 8.1D-10, -1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.396058D+00 Symmetry=b1g + MO Center= -1.5D-17, 8.2D-10, 2.8D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.396058D+00 Symmetry=ag + MO Center= -1.4D-17, 1.7D-09, -1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.691380D+00 Symmetry=ag + MO Center= 4.8D-16, 2.2D-11, -5.3D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.662826 5 N s 10 -1.269169 5 N dxx + 13 -1.269170 5 N dyy 15 -1.269167 5 N dzz + 2 1.190874 5 N s 1 -0.433596 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404488D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000994 5 N s + + Vector 2 Occ=1.000000D+00 E=-4.994049D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.586132 5 N s 2 0.522132 5 N s + 1 -0.246245 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.397017D-02 Symmetry=b1u + MO Center= 2.1D-17, 1.3D-11, 1.8D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.671355 5 N pz 9 0.479381 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.396364D-02 Symmetry=b3u + MO Center= 7.8D-26, 6.9D-28, 9.6D-28, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.671364 5 N px 7 0.479371 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.395711D-02 Symmetry=b2u + MO Center= 1.8D-17, 3.6D-10, 1.5D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671372 5 N py 8 0.479361 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.105712D-01 Symmetry=b1u + MO Center= -4.3D-33, -9.1D-28, -5.6D-24, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.047412 5 N pz 6 -0.936035 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.105835D-01 Symmetry=b3u + MO Center= -5.3D-14, -6.5D-11, -2.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.047417 5 N px 4 -0.936028 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.105959D-01 Symmetry=b2u + MO Center= -1.6D-20, -1.3D-23, -2.9D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.047421 5 N py 5 -0.936022 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.009321D-01 Symmetry=ag + MO Center= 5.2D-14, -7.6D-10, -1.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.991786 5 N s 2 -1.286703 5 N s + 10 -0.339483 5 N dxx 13 -0.339485 5 N dyy + 15 -0.339481 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.574592D+00 Symmetry=ag + MO Center= 7.5D-18, 2.8D-11, -4.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.574593D+00 Symmetry=b2g + MO Center= -2.1D-17, -2.3D-43, 2.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.574596D+00 Symmetry=b3g + MO Center= -1.8D-27, -1.3D-11, -1.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.574600D+00 Symmetry=b1g + MO Center= -1.8D-17, 6.5D-11, 2.1D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.574600D+00 Symmetry=ag + MO Center= 2.8D-18, 4.2D-10, -2.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.870300D+00 Symmetry=ag + MO Center= 7.3D-16, -4.1D-11, -2.9D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613579 5 N s 10 -1.260557 5 N dxx + 13 -1.260559 5 N dyy 15 -1.260555 5 N dzz + 2 1.229330 5 N s 1 -0.434227 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.993 0.993 0.993 0.993 0.993 0.993 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.167001 -3.376330 -0.790671 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.166976 -3.376308 -0.790668 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.167027 -3.376352 -0.790674 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.499 -0.094 11.032 + 2 2 2 4 b3g -0.499 -0.094 11.033 + 3 2 2 5 b2g -0.499 -0.094 11.033 + 4 1 5 6 b3u -0.277 0.397 18.365 + 5 1 4 6 b2u -0.277 0.397 18.366 + 6 1 3 6 au -0.277 0.397 18.366 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.2 + 2 12 0 0.49E-01 0.74E-01 0.3 + 3 18 0 0.65E-02 0.32E-02 0.3 + 4 24 5 0.28E-03 0.29E-04 0.3 + 5 25 6 0.12E-04 0.48E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.399843476678 a.u. + = 3.7530 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.396409035 a.u. 10.7868 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72512 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13895 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07067 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06337 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06337 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99072 + ---------------------------------------------------------------------------- + Root 2 b3g 0.396414876 a.u. 10.7870 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X -0.72512 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13895 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06337 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05174 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05174 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06337 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99072 + ---------------------------------------------------------------------------- + Root 3 b2g 0.396420716 a.u. 10.7872 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72511 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13896 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06337 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06337 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.07068 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99072 + ---------------------------------------------------------------------------- + Root 4 b2u 0.655356958 a.u. 17.8332 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.84182 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70675 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70739 + ---------------------------------------------------------------------------- + Root 5 au 0.655356959 a.u. 17.8332 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48631 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48560 YZ 0.00000 ZZ -0.97211 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40850 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40791 + ---------------------------------------------------------------------------- + Root 6 b3u 0.655361639 a.u. 17.8333 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.84181 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70642 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70772 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.399843476678 + Excitation energy = 0.396409035348 + Excited state energy = -54.003434441330 + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 24.2 + Time prior to 1st pass: 24.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3774972837 -5.44D+01 3.34D-02 1.06D-01 24.3 + 3.52D-03 8.97D-03 + d= 0,ls=0.0,diis 2 -54.3960875522 -1.86D-02 1.37D-02 4.77D-02 24.3 + 7.80D-03 2.48D-02 + d= 0,ls=0.0,diis 3 -54.4165706350 -2.05D-02 1.01D-03 1.76D-04 24.4 + 3.70D-04 2.51D-05 + d= 0,ls=0.0,diis 4 -54.4166468974 -7.63D-05 4.04D-05 1.12D-06 24.5 + 1.21D-04 3.60D-06 + d= 0,ls=0.0,diis 5 -54.4166480403 -1.14D-06 1.69D-06 4.94D-10 24.6 + 5.11D-07 1.87D-10 + d= 0,ls=0.0,diis 6 -54.4166480405 -2.13D-10 1.34D-07 4.81D-12 24.7 + 5.94D-08 1.60D-12 + + + Total DFT energy = -54.416648040531 + One electron energy = -73.851157411136 + Coulomb energy = 26.014431488311 + Exchange-Corr. energy = -6.579922117706 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999389677 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.410586D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999398 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.014153D-01 Symmetry=ag + MO Center= -7.6D-16, 3.1D-12, 1.1D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.601672 5 N s 3 0.488287 5 N s + 1 -0.254133 5 N s + + Vector 3 Occ=1.000000D+00 E=-2.771943D-01 Symmetry=b1u + MO Center= 1.2D-16, -3.1D-10, -8.0D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778269 5 N pz 9 0.350949 5 N pz + + Vector 4 Occ=1.000000D+00 E=-2.771899D-01 Symmetry=b3u + MO Center= 5.0D-16, -3.1D-10, -8.0D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.778276 5 N px 7 0.350940 5 N px + + Vector 5 Occ=1.000000D+00 E=-2.771855D-01 Symmetry=b2u + MO Center= 1.4D-16, -3.7D-10, -8.7D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.778283 5 N py 8 0.350931 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.972918D-01 Symmetry=b1u + MO Center= -2.4D-18, -3.9D-10, 6.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097139 5 N pz 6 -0.849220 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.973052D-01 Symmetry=b3u + MO Center= -4.4D-15, -3.9D-10, -4.3D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097141 5 N px 4 -0.849214 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.973185D-01 Symmetry=b2u + MO Center= -1.7D-20, 9.2D-11, 1.0D-20, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097144 5 N py 5 -0.849207 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.962441D-01 Symmetry=ag + MO Center= 4.4D-15, -1.3D-09, -5.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.977445 5 N s 2 -1.288181 5 N s + 10 -0.305766 5 N dxx 13 -0.305770 5 N dyy + 15 -0.305763 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.395485D+00 Symmetry=ag + MO Center= -1.6D-16, 1.0D-10, 8.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.395485D+00 Symmetry=b2g + MO Center= -1.2D-16, 1.8D-26, 8.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.395488D+00 Symmetry=b3g + MO Center= 7.1D-20, 7.0D-10, 8.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.395491D+00 Symmetry=b1g + MO Center= -1.4D-16, 7.0D-10, -4.3D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.395492D+00 Symmetry=ag + MO Center= -8.3D-17, 1.4D-09, 2.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.691092D+00 Symmetry=ag + MO Center= 5.6D-16, 1.7D-11, -6.4D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.663046 5 N s 10 -1.269195 5 N dxx + 13 -1.269197 5 N dyy 15 -1.269193 5 N dzz + 2 1.190815 5 N s 1 -0.433451 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404972D+01 Symmetry=ag + MO Center= -2.1D-18, 7.9D-13, 2.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001048 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.001102D-01 Symmetry=ag + MO Center= -1.4D-32, -4.4D-28, 1.6D-32, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588189 5 N s 2 0.522649 5 N s + 1 -0.246514 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.486419D-02 Symmetry=b1u + MO Center= 7.1D-18, 4.7D-11, 1.7D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.669285 5 N pz 9 0.481694 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.485763D-02 Symmetry=b3u + MO Center= -1.4D-15, 4.7D-11, 6.4D-18, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.669294 5 N px 7 0.481684 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.485107D-02 Symmetry=b2u + MO Center= 3.5D-17, 2.7D-10, -3.4D-17, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.669302 5 N py 8 0.481674 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.062853D-01 Symmetry=b1u + MO Center= -5.7D-19, -5.3D-11, 5.5D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.046350 5 N pz 6 -0.937516 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.062976D-01 Symmetry=b3u + MO Center= -5.1D-14, -5.3D-11, 4.7D-22, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.046355 5 N px 4 -0.937510 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.063100D-01 Symmetry=b2u + MO Center= -1.2D-20, -5.2D-13, 7.3D-21, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.046359 5 N py 5 -0.937503 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.954973D-01 Symmetry=ag + MO Center= 5.2D-14, -5.7D-10, -5.6D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994636 5 N s 2 -1.284554 5 N s + 10 -0.341881 5 N dxx 13 -0.341884 5 N dyy + 15 -0.341879 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.575729D+00 Symmetry=ag + MO Center= -4.2D-18, 2.2D-11, 5.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.575730D+00 Symmetry=b2g + MO Center= -6.6D-18, -1.4D-27, -6.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.575733D+00 Symmetry=b3g + MO Center= 2.3D-28, 6.1D-12, 3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.575737D+00 Symmetry=b1g + MO Center= -3.5D-17, 6.1D-12, -7.6D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.575738D+00 Symmetry=ag + MO Center= 1.1D-18, 3.1D-10, 2.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.868850D+00 Symmetry=ag + MO Center= 6.5D-16, -3.2D-11, -7.2D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.609303 5 N s 10 -1.259900 5 N dxx + 13 -1.259902 5 N dyy 15 -1.259898 5 N dzz + 2 1.231356 5 N s 1 -0.434031 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.993 0.993 0.993 0.993 0.993 0.993 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7531 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.168361 -3.377168 -0.791193 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.168336 -3.377146 -0.791190 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.168387 -3.377191 -0.791196 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.500 -0.095 11.027 + 2 2 2 4 b3g -0.500 -0.095 11.027 + 3 2 2 5 b2g -0.500 -0.095 11.028 + 4 1 5 6 b3u -0.277 0.397 18.353 + 5 1 4 6 b2u -0.277 0.397 18.354 + 6 1 3 6 au -0.277 0.397 18.354 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.2 + 2 12 0 0.51E-01 0.74E-01 0.3 + 3 18 0 0.70E-02 0.35E-02 0.3 + 4 24 5 0.32E-03 0.33E-04 0.3 + 5 25 6 0.14E-04 0.65E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.416648040531 a.u. + = 3.7531 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.398070086 a.u. 10.8320 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72526 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13959 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07076 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06344 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06344 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99070 + ---------------------------------------------------------------------------- + Root 2 b3g 0.398075956 a.u. 10.8322 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X -0.72526 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13959 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06344 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05180 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05180 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06344 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99070 + ---------------------------------------------------------------------------- + Root 3 b2g 0.398081826 a.u. 10.8324 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72525 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13959 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06344 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06344 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.07076 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99070 + ---------------------------------------------------------------------------- + Root 4 b2u 0.656041196 a.u. 17.8518 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.84239 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70673 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70741 + ---------------------------------------------------------------------------- + Root 5 au 0.656041197 a.u. 17.8518 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48667 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48590 YZ 0.00000 ZZ 0.97276 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40853 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40789 + ---------------------------------------------------------------------------- + Root 6 b3u 0.656045851 a.u. 17.8519 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.84238 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70639 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70775 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.416648040531 + Excitation energy = 0.398070085684 + Excited state energy = -54.018577954847 + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 25.9 + Time prior to 1st pass: 25.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996012 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.3233999471 -5.43D+01 2.47D-02 1.13D-01 26.0 + 3.05D-03 1.12D-02 + d= 0,ls=0.0,diis 2 -54.3589523795 -3.56D-02 5.28D-03 9.97D-03 26.1 + 6.03D-03 1.28D-02 + d= 0,ls=0.0,diis 3 -54.3641929734 -5.24D-03 1.25D-03 2.03D-04 26.2 + 1.64D-03 2.58D-04 + d= 0,ls=0.0,diis 4 -54.3644405563 -2.48D-04 1.77D-04 1.50D-06 26.3 + 5.06D-04 2.23D-05 + d= 0,ls=0.0,diis 5 -54.3644511499 -1.06D-05 2.14D-05 5.13D-08 26.4 + 9.48D-06 6.65D-09 + d= 0,ls=0.0,diis 6 -54.3644511722 -2.22D-08 5.53D-07 3.51D-11 26.5 + 1.34D-07 2.32D-12 + + + Total DFT energy = -54.364451172161 + One electron energy = -73.854431432353 + Coulomb energy = 26.016973251749 + Exchange-Corr. energy = -6.526992991557 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999402381 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.426094D+01 Symmetry=ag + MO Center= -4.0D-18, 6.6D-15, 3.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999012 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.703441D-01 Symmetry=ag + MO Center= -5.8D-16, -1.1D-11, 6.7D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.589867 5 N s 3 0.504815 5 N s + 1 -0.254094 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.286854D-01 Symmetry=b1u + MO Center= 7.7D-18, -5.8D-12, -3.4D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.780999 5 N pz 9 0.347415 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.286813D-01 Symmetry=b3u + MO Center= 4.6D-16, 1.0D-27, -4.3D-26, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.781006 5 N px 7 0.347406 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.286772D-01 Symmetry=b2u + MO Center= -7.1D-28, 9.8D-12, -2.4D-23, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781013 5 N py 8 0.347397 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.226660D-01 Symmetry=b1u + MO Center= 2.0D-33, 4.2D-28, -1.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098263 5 N pz 6 -0.846710 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.226792D-01 Symmetry=b3u + MO Center= -4.0D-15, -7.0D-12, 8.4D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098265 5 N px 4 -0.846704 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.226923D-01 Symmetry=b2u + MO Center= -9.4D-18, 1.5D-09, 1.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098268 5 N py 5 -0.846698 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.234919D-01 Symmetry=ag + MO Center= 3.9D-15, -1.5D-09, -4.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.982164 5 N s 2 -1.286859 5 N s + 10 -0.312690 5 N dxx 13 -0.312693 5 N dyy + 15 -0.312686 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.541610D+00 Symmetry=ag + MO Center= -1.3D-18, 2.0D-12, -1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.541610D+00 Symmetry=b2g + MO Center= -7.7D-18, -3.5D-27, -8.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.541613D+00 Symmetry=b3g + MO Center= -2.8D-23, 5.8D-12, -1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.541616D+00 Symmetry=b1g + MO Center= 9.4D-18, 7.0D-12, 6.7D-23, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.541617D+00 Symmetry=ag + MO Center= 3.2D-17, 2.8D-11, 2.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.842805D+00 Symmetry=ag + MO Center= 2.5D-16, -7.6D-11, 1.9D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.652463 5 N s 10 -1.267508 5 N dxx + 13 -1.267510 5 N dyy 15 -1.267506 5 N dzz + 2 1.198124 5 N s 1 -0.434369 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.419919D+01 Symmetry=ag + MO Center= -1.6D-18, -2.6D-16, 1.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000608 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.475541D-01 Symmetry=ag + MO Center= -4.4D-16, 1.8D-12, 4.8D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588734 5 N s 2 0.521207 5 N s + 1 -0.246758 5 N s + + Vector 3 Occ=0.000000D+00 E= 3.811454D-02 Symmetry=b1u + MO Center= -1.8D-17, 3.4D-14, 3.3D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.636883 5 N pz 9 0.517140 5 N pz + + Vector 4 Occ=0.000000D+00 E= 3.812142D-02 Symmetry=b3u + MO Center= 3.7D-16, -9.5D-29, 2.9D-27, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636893 5 N px 7 0.517130 5 N px + + Vector 5 Occ=0.000000D+00 E= 3.812831D-02 Symmetry=b2u + MO Center= -1.5D-17, 1.8D-12, -2.2D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636902 5 N py 8 0.517120 5 N py + + Vector 6 Occ=0.000000D+00 E= 6.327688D-01 Symmetry=b1u + MO Center= -1.9D-18, -3.0D-14, 1.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.029293 5 N pz 6 0.959822 5 N pz + + Vector 7 Occ=0.000000D+00 E= 6.327807D-01 Symmetry=b3u + MO Center= -1.7D-14, -3.0D-14, 3.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.029298 5 N px 4 0.959815 5 N px + + Vector 8 Occ=0.000000D+00 E= 6.327925D-01 Symmetry=b2u + MO Center= -1.9D-23, -2.3D-13, 1.0D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.029303 5 N py 5 0.959809 5 N py + + Vector 9 Occ=0.000000D+00 E= 7.240695D-01 Symmetry=ag + MO Center= 1.7D-14, -3.8D-12, -1.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.000769 5 N s 2 -1.279885 5 N s + 10 -0.346990 5 N dxx 13 -0.346992 5 N dyy + 15 -0.346988 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.724036D+00 Symmetry=ag + MO Center= 1.3D-18, 3.5D-14, -3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.724037D+00 Symmetry=b2g + MO Center= 2.0D-17, -4.8D-27, -3.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.724040D+00 Symmetry=b3g + MO Center= -1.2D-24, -4.3D-15, 2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.724043D+00 Symmetry=b1g + MO Center= 1.5D-17, 3.0D-14, 9.2D-25, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.724044D+00 Symmetry=ag + MO Center= -5.7D-19, 4.8D-13, 9.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.012949D+00 Symmetry=ag + MO Center= 1.7D-16, -8.0D-14, -2.2D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.601477 5 N s 10 -1.258509 5 N dxx + 13 -1.258511 5 N dyy 15 -1.258507 5 N dzz + 2 1.236818 5 N s 1 -0.435051 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.987 0.987 0.987 0.987 0.987 0.987 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.161880 -3.369699 -0.792181 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.161856 -3.369678 -0.792178 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.161905 -3.369721 -0.792184 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26213819 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.648 0.038 18.658 + 2 2 2 4 b3g -0.648 0.038 18.658 + 3 2 2 5 b2g -0.648 0.038 18.658 + 4 1 5 6 b3u -0.429 0.523 25.887 + 5 1 4 6 b2u -0.429 0.523 25.887 + 6 1 3 6 au -0.429 0.523 25.888 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.6 + 2 12 0 0.68E-01 0.69E-01 0.7 + 3 18 0 0.28E-01 0.72E-02 0.7 + 4 24 0 0.63E-02 0.48E-03 0.7 + 5 30 5 0.13E-02 0.13E-04 0.7 + 6 31 6 0.36E-04 0.14E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.364451172161 a.u. + = 3.7523 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.396052329 a.u. 10.7771 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72735 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13969 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.07044 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06315 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06315 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98934 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.05776 + ---------------------------------------------------------------------------- + Root 2 b3g 0.396058164 a.u. 10.7773 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X -0.72735 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13969 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06315 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05157 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05157 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06315 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98934 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.05776 + ---------------------------------------------------------------------------- + Root 3 b2g 0.396063998 a.u. 10.7775 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72735 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13969 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06315 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06315 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.07044 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98934 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.05776 + ---------------------------------------------------------------------------- + Root 4 b2u 0.670242218 a.u. 18.2382 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83812 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70667 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70747 + ---------------------------------------------------------------------------- + Root 5 au 0.670242223 a.u. 18.2382 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48389 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48376 YZ 0.00000 ZZ 0.96783 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40826 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.670246900 a.u. 18.2384 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.83811 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70627 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70787 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.364451172161 + Excitation energy = 0.396052329468 + Excited state energy = -53.968398842693 + + + Task times cpu: 4.6s wall: 4.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 30.5 + Time prior to 1st pass: 30.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7580198064 -5.48D+01 2.32D-02 1.23D-01 30.6 + 2.57D-03 6.16D-03 + d= 0,ls=0.0,diis 2 -54.8078943875 -4.99D-02 1.44D-03 2.39D-03 30.7 + 4.98D-03 9.14D-03 + d= 0,ls=0.0,diis 3 -54.8106265791 -2.73D-03 1.67D-03 2.82D-04 30.7 + 2.84D-03 8.66D-04 + d= 0,ls=0.0,diis 4 -54.8111634158 -5.37D-04 1.91D-04 6.40D-06 30.8 + 2.80D-04 4.73D-06 + d= 0,ls=0.0,diis 5 -54.8111681190 -4.70D-06 1.80D-05 6.61D-08 30.8 + 4.70D-06 4.46D-09 + d= 0,ls=0.0,diis 6 -54.8111681421 -2.31D-08 1.48D-06 3.19D-10 30.9 + 5.48D-07 4.47D-11 + + + Total DFT energy = -54.811168142109 + One electron energy = -74.046755956917 + Coulomb energy = 26.257560578537 + Exchange-Corr. energy = -7.021972763729 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999462227 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573286D+01 Symmetry=ag + MO Center= -2.5D-19, 6.9D-14, 2.0D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001497 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.193744D+00 Symmetry=ag + MO Center= -1.5D-17, -2.2D-12, 8.7D-18, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615843 5 N s 3 0.450606 5 N s + 1 -0.251487 5 N s + + Vector 3 Occ=1.000000D+00 E=-6.035490D-01 Symmetry=b1u + MO Center= 3.5D-36, 1.7D-35, -1.3D-19, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.794891 5 N pz 9 0.329209 5 N pz + + Vector 4 Occ=1.000000D+00 E=-6.035468D-01 Symmetry=b3u + MO Center= -7.3D-18, -2.8D-11, 3.3D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.794898 5 N px 7 0.329201 5 N px + + Vector 5 Occ=1.000000D+00 E=-6.035447D-01 Symmetry=b2u + MO Center= -3.5D-22, -1.1D-11, -4.4D-28, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.794905 5 N py 8 0.329192 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.672191D-01 Symmetry=b1u + MO Center= 1.0D-19, -4.8D-11, 2.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.103857 5 N pz 6 -0.833682 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.672315D-01 Symmetry=b3u + MO Center= -2.2D-16, -4.8D-11, 2.4D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.103859 5 N px 4 -0.833676 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.672438D-01 Symmetry=b2u + MO Center= -9.5D-23, 1.3D-11, 2.8D-23, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.103862 5 N py 5 -0.833669 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.534707D-01 Symmetry=ag + MO Center= 2.2D-16, 8.7D-27, -2.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025239 5 N s 2 -1.248961 5 N s + 10 -0.337032 5 N dxx 13 -0.337035 5 N dyy + 15 -0.337028 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.655682D+00 Symmetry=ag + MO Center= -3.6D-18, -8.6D-27, -1.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.655682D+00 Symmetry=b2g + MO Center= -1.0D-19, 2.7D-28, -5.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.655685D+00 Symmetry=b3g + MO Center= 5.3D-22, 4.8D-11, -2.6D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.655688D+00 Symmetry=b1g + MO Center= 2.4D-21, 7.6D-11, 3.6D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.655689D+00 Symmetry=ag + MO Center= 1.1D-17, -6.8D-28, 3.3D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.092062D+00 Symmetry=ag + MO Center= 1.2D-17, -9.6D-27, -1.2D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615474 5 N s 10 -1.261188 5 N dxx + 13 -1.261190 5 N dyy 15 -1.261187 5 N dzz + 2 1.224868 5 N s 1 -0.431647 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564654D+01 Symmetry=ag + MO Center= -5.7D-19, 2.5D-13, 5.7D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004154 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.177299D-01 Symmetry=ag + MO Center= -4.2D-17, -5.1D-11, 7.2D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.563512 5 N s 2 0.518981 5 N s + 1 -0.238045 5 N s + + Vector 3 Occ=0.000000D+00 E= 6.014175D-02 Symmetry=b1u + MO Center= 6.5D-17, -2.6D-10, -1.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.667223 5 N pz 6 0.483992 5 N pz + + Vector 4 Occ=0.000000D+00 E= 6.015053D-02 Symmetry=b3u + MO Center= 3.9D-17, 4.9D-29, 1.5D-27, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.667214 5 N px 4 0.484002 5 N px + + Vector 5 Occ=0.000000D+00 E= 6.015931D-02 Symmetry=b2u + MO Center= -1.7D-26, 4.6D-11, -2.0D-22, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.667205 5 N py 5 0.484012 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.045201D-01 Symmetry=ag + MO Center= 2.2D-32, 9.9D-26, 8.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029272 5 N s 2 -1.257059 5 N s + 10 -0.366738 5 N dxx 13 -0.366740 5 N dyy + 15 -0.366736 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.319666D-01 Symmetry=b1u + MO Center= 4.1D-18, 6.5D-11, 9.7D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.045290 5 N pz 9 -0.938984 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.319765D-01 Symmetry=b3u + MO Center= 3.0D-18, -6.5D-29, -1.0D-28, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.045285 5 N px 7 -0.938991 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.319865D-01 Symmetry=b2u + MO Center= 3.7D-27, 5.4D-12, 6.8D-23, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.045280 5 N py 8 -0.938997 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.798176D+00 Symmetry=ag + MO Center= 8.2D-36, -1.2D-28, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.798176D+00 Symmetry=b2g + MO Center= -6.9D-17, 1.7D-42, 1.3D-34, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.798179D+00 Symmetry=b3g + MO Center= 5.9D-36, 2.0D-10, 1.8D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.798182D+00 Symmetry=b1g + MO Center= 6.9D-33, 1.1D-25, -5.0D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.798183D+00 Symmetry=ag + MO Center= -4.7D-34, -2.5D-25, -1.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.159036D+00 Symmetry=ag + MO Center= -1.7D-33, 5.3D-26, -1.7D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.574436 5 N s 2 1.260859 5 N s + 10 -1.252898 5 N dxx 13 -1.252899 5 N dyy + 15 -1.252896 5 N dzz 1 -0.432821 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.947 0.947 0.947 0.947 0.947 0.947 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.026628 -3.243114 -0.783514 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.026605 -3.243094 -0.783511 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.026651 -3.243134 -0.783516 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.818 0.060 23.888 + 2 2 2 4 b3g -0.818 0.060 23.888 + 3 2 2 5 b2g -0.818 0.060 23.889 + 4 1 5 6 b3u -0.604 0.567 31.858 + 5 1 4 6 b2u -0.604 0.567 31.858 + 6 1 3 6 au -0.604 0.567 31.858 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.2 + 2 12 0 0.89E-01 0.57E-01 0.2 + 3 18 0 0.72E-01 0.97E-02 0.2 + 4 24 2 0.13E-01 0.19E-02 0.2 + 5 28 2 0.27E-02 0.38E-04 0.2 + 6 32 6 0.47E-04 0.77E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.811168142109 a.u. + = 3.7544 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.412597063 a.u. 11.2273 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72781 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14570 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06649 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.05961 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.05961 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.96966 + Occ. 2 beta ag --- Virt. 7 beta b1u 0.20985 + ---------------------------------------------------------------------------- + Root 2 b3g 0.412602925 a.u. 11.2275 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.72780 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14570 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05961 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05961 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.96966 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.20985 + ---------------------------------------------------------------------------- + Root 3 b2g 0.412608786 a.u. 11.2277 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72780 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14570 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.05961 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.05961 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06649 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.96966 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.20985 + ---------------------------------------------------------------------------- + Root 4 b2u 0.721258315 a.u. 19.6264 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.80963 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70662 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70751 + ---------------------------------------------------------------------------- + Root 5 au 0.721258319 a.u. 19.6264 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.46742 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.46732 YZ 0.00000 ZZ -0.93498 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.721263927 a.u. 19.6266 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.80963 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70617 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70795 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.811168142109 + Excitation energy = 0.412597063494 + Excited state energy = -54.398571078615 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 32.3 + Time prior to 1st pass: 32.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.8945139701 -5.49D+01 2.34D-02 1.26D-01 32.3 + 2.66D-03 6.37D-03 + d= 0,ls=0.0,diis 2 -54.9454066180 -5.09D-02 1.46D-03 2.44D-03 32.4 + 5.01D-03 9.25D-03 + d= 0,ls=0.0,diis 3 -54.9481765181 -2.77D-03 1.69D-03 2.88D-04 32.5 + 2.86D-03 8.83D-04 + d= 0,ls=0.0,diis 4 -54.9487238103 -5.47D-04 1.96D-04 6.66D-06 32.5 + 2.88D-04 5.02D-06 + d= 0,ls=0.0,diis 5 -54.9487287726 -4.96D-06 1.82D-05 6.80D-08 32.6 + 4.94D-06 4.73D-09 + d= 0,ls=0.0,diis 6 -54.9487287964 -2.38D-08 1.51D-06 3.34D-10 32.6 + 5.77D-07 4.80D-11 + + + Total DFT energy = -54.948728796358 + One electron energy = -74.058464027406 + Coulomb energy = 26.271789824681 + Exchange-Corr. energy = -7.162054593633 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999466689 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.575165D+01 Symmetry=ag + MO Center= -4.2D-19, 1.3D-13, 3.5D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001493 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.213006D+00 Symmetry=ag + MO Center= -2.5D-17, -8.0D-11, 3.6D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616491 5 N s 3 0.449518 5 N s + 1 -0.251508 5 N s + + Vector 3 Occ=1.000000D+00 E=-6.226900D-01 Symmetry=b1u + MO Center= 2.8D-18, -6.9D-11, -2.1D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.795922 5 N pz 9 0.327844 5 N pz + + Vector 4 Occ=1.000000D+00 E=-6.226878D-01 Symmetry=b3u + MO Center= 3.0D-17, -6.4D-11, -3.1D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.795928 5 N px 7 0.327835 5 N px + + Vector 5 Occ=1.000000D+00 E=-6.226856D-01 Symmetry=b2u + MO Center= -4.1D-18, -5.8D-11, 2.5D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795935 5 N py 8 0.327827 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.499665D-01 Symmetry=b1u + MO Center= 1.2D-32, 1.8D-27, -1.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104263 5 N pz 6 -0.832698 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.499788D-01 Symmetry=b3u + MO Center= 1.0D-16, -1.2D-10, 1.3D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104265 5 N px 4 -0.832692 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.499912D-01 Symmetry=b2u + MO Center= -3.2D-22, 2.1D-11, -1.9D-27, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104268 5 N py 5 -0.832686 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.358637D-01 Symmetry=ag + MO Center= -9.9D-17, -3.0D-10, -1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024977 5 N s 2 -1.249014 5 N s + 10 -0.336636 5 N dxx 13 -0.336639 5 N dyy + 15 -0.336632 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.636671D+00 Symmetry=ag + MO Center= -8.1D-18, 2.7D-11, 1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.636671D+00 Symmetry=b2g + MO Center= -2.8D-18, 2.8D-35, 1.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.636674D+00 Symmetry=b3g + MO Center= -1.0D-32, 6.9D-11, -2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.636677D+00 Symmetry=b1g + MO Center= 3.8D-18, 1.8D-10, -6.1D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.636678D+00 Symmetry=ag + MO Center= -1.4D-17, 3.7D-10, -6.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.073521D+00 Symmetry=ag + MO Center= 1.5D-17, 1.5D-11, 4.6D-19, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616105 5 N s 10 -1.261292 5 N dxx + 13 -1.261294 5 N dyy 15 -1.261291 5 N dzz + 2 1.224487 5 N s 1 -0.431643 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.566480D+01 Symmetry=ag + MO Center= -7.2D-19, 4.0D-13, 7.1D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004168 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.344937D-01 Symmetry=ag + MO Center= -7.0D-17, 3.4D-11, 7.9D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.562640 5 N s 2 0.519340 5 N s + 1 -0.238004 5 N s + + Vector 3 Occ=0.000000D+00 E= 4.413905D-02 Symmetry=b1u + MO Center= 9.7D-20, -3.3D-10, -2.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.665849 5 N pz 6 0.485520 5 N pz + + Vector 4 Occ=0.000000D+00 E= 4.414782D-02 Symmetry=b3u + MO Center= 1.4D-16, -3.3D-10, 1.1D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.665840 5 N px 4 0.485531 5 N px + + Vector 5 Occ=0.000000D+00 E= 4.415658D-02 Symmetry=b2u + MO Center= 3.3D-18, 1.8D-09, -6.4D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.665831 5 N py 5 0.485541 5 N py + + Vector 6 Occ=0.000000D+00 E= 6.889180D-01 Symmetry=ag + MO Center= -7.5D-17, -3.1D-09, 9.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029090 5 N s 2 -1.257180 5 N s + 10 -0.366427 5 N dxx 13 -0.366429 5 N dyy + 15 -0.366425 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.164684D-01 Symmetry=b1u + MO Center= -2.4D-18, 8.5D-11, 9.7D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.044580 5 N pz 9 -0.939959 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.164783D-01 Symmetry=b3u + MO Center= -2.2D-17, 8.5D-11, 9.7D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.044576 5 N px 7 -0.939966 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.164883D-01 Symmetry=b2u + MO Center= -2.2D-22, 1.0D-11, 1.8D-22, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.044571 5 N py 8 -0.939972 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.781326D+00 Symmetry=ag + MO Center= 5.0D-18, 1.0D-10, 2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.781326D+00 Symmetry=b2g + MO Center= 2.3D-18, 1.1D-27, -2.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.781329D+00 Symmetry=b3g + MO Center= 2.1D-20, 2.5D-10, 6.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.781332D+00 Symmetry=b1g + MO Center= -2.0D-18, 2.5D-10, 1.9D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.781333D+00 Symmetry=ag + MO Center= -4.9D-18, 1.4D-09, -8.6D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.142647D+00 Symmetry=ag + MO Center= 2.3D-17, -2.4D-10, -1.6D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.574983 5 N s 2 1.260591 5 N s + 10 -1.252988 5 N dxx 13 -1.252989 5 N dyy + 15 -1.252986 5 N dzz 1 -0.432809 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.947 0.947 0.947 0.947 0.947 0.947 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.018400 -3.235400 -0.783000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.018377 -3.235380 -0.782997 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.018423 -3.235420 -0.783003 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.834 0.044 23.909 + 2 2 2 4 b3g -0.834 0.044 23.909 + 3 2 2 5 b2g -0.834 0.044 23.909 + 4 1 5 6 b3u -0.623 0.550 31.910 + 5 1 4 6 b2u -0.623 0.550 31.910 + 6 1 3 6 au -0.623 0.550 31.910 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.2 + 2 12 0 0.89E-01 0.57E-01 0.2 + 3 18 0 0.70E-01 0.96E-02 0.2 + 4 24 2 0.13E-01 0.19E-02 0.2 + 5 28 2 0.27E-02 0.39E-04 0.2 + 6 32 6 0.48E-04 0.79E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.948728796358 a.u. + = 3.7544 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.411751175 a.u. 11.2043 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72702 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14509 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06660 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05971 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05971 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.96969 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.20968 + ---------------------------------------------------------------------------- + Root 2 b3g 0.411757025 a.u. 11.2045 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X -0.72701 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14509 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.05971 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.05971 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.96969 + Occ. 2 beta ag --- Virt. 8 beta b3u 0.20968 + ---------------------------------------------------------------------------- + Root 3 b2g 0.411762874 a.u. 11.2046 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72701 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14509 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.05971 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.05971 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06660 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.96969 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.20968 + ---------------------------------------------------------------------------- + Root 4 b2u 0.722976964 a.u. 19.6732 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.80785 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70663 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70750 + ---------------------------------------------------------------------------- + Root 5 au 0.722976969 a.u. 19.6732 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.46639 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.46630 YZ 0.00000 ZZ -0.93293 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.722982595 a.u. 19.6734 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.80785 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70619 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70793 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.948728796358 + Excitation energy = 0.411751175154 + Excited state energy = -54.536977621204 + + + Task times cpu: 1.7s wall: 1.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 34.0 + Time prior to 1st pass: 34.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7628371658 -5.48D+01 2.33D-02 1.25D-01 34.1 + 2.47D-03 6.18D-03 + d= 0,ls=0.0,diis 2 -54.8134102885 -5.06D-02 1.45D-03 2.41D-03 34.2 + 5.04D-03 9.29D-03 + d= 0,ls=0.0,diis 3 -54.8161901512 -2.78D-03 1.68D-03 2.87D-04 34.2 + 2.84D-03 8.68D-04 + d= 0,ls=0.0,diis 4 -54.8167280703 -5.38D-04 1.87D-04 6.24D-06 34.3 + 2.72D-04 4.50D-06 + d= 0,ls=0.0,diis 5 -54.8167325557 -4.49D-06 1.76D-05 6.31D-08 34.3 + 4.49D-06 4.14D-09 + d= 0,ls=0.0,diis 6 -54.8167325777 -2.20D-08 1.48D-06 3.27D-10 34.4 + 5.32D-07 4.31D-11 + + + Total DFT energy = -54.816732577706 + One electron energy = -74.051458127461 + Coulomb energy = 26.263433719841 + Exchange-Corr. energy = -7.028708170086 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999465276 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573248D+01 Symmetry=ag + MO Center= -2.0D-19, 6.0D-14, 1.6D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001470 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.196067D+00 Symmetry=ag + MO Center= -1.0D-17, -2.4D-11, 2.2D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616377 5 N s 3 0.449833 5 N s + 1 -0.251549 5 N s + + Vector 3 Occ=1.000000D+00 E=-6.058418D-01 Symmetry=b1u + MO Center= 4.8D-18, -2.6D-11, 2.0D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.795581 5 N pz 9 0.328295 5 N pz + + Vector 4 Occ=1.000000D+00 E=-6.058396D-01 Symmetry=b3u + MO Center= 1.6D-17, -2.5D-11, 1.4D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.795588 5 N px 7 0.328286 5 N px + + Vector 5 Occ=1.000000D+00 E=-6.058374D-01 Symmetry=b2u + MO Center= 4.1D-17, -3.3D-11, 7.1D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795594 5 N py 8 0.328278 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.658875D-01 Symmetry=b1u + MO Center= 1.2D-18, -4.8D-11, 5.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104129 5 N pz 6 -0.833024 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.658999D-01 Symmetry=b3u + MO Center= -3.7D-16, -4.8D-11, 1.7D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104131 5 N px 4 -0.833017 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.659123D-01 Symmetry=b2u + MO Center= -4.3D-23, 8.7D-12, 3.7D-23, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104134 5 N py 5 -0.833011 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.521553D-01 Symmetry=ag + MO Center= 3.6D-16, -1.2D-10, -5.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025158 5 N s 2 -1.248911 5 N s + 10 -0.336823 5 N dxx 13 -0.336826 5 N dyy + 15 -0.336819 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653628D+00 Symmetry=ag + MO Center= -1.4D-17, 1.1D-11, 6.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.653628D+00 Symmetry=b2g + MO Center= -5.9D-18, 1.6D-28, -3.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.653631D+00 Symmetry=b3g + MO Center= 8.4D-22, 7.5D-11, -7.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.653634D+00 Symmetry=b1g + MO Center= -4.1D-17, 7.3D-11, -4.6D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.653634D+00 Symmetry=ag + MO Center= -1.1D-19, 1.5D-10, -1.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.090250D+00 Symmetry=ag + MO Center= 1.4D-17, 6.1D-12, -1.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615791 5 N s 10 -1.261243 5 N dxx + 13 -1.261245 5 N dyy 15 -1.261242 5 N dzz + 2 1.224649 5 N s 1 -0.431674 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564397D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004178 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.135096D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565610 5 N s 2 0.517350 5 N s + 1 -0.237912 5 N s + + Vector 3 Occ=0.000000D+00 E= 6.296278D-02 Symmetry=b1u + MO Center= 3.6D-18, -2.6D-10, -9.7D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.669734 5 N pz 6 0.481192 5 N pz + + Vector 4 Occ=0.000000D+00 E= 6.297160D-02 Symmetry=b3u + MO Center= 9.5D-17, -2.6D-10, 4.7D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.669725 5 N px 4 0.481202 5 N px + + Vector 5 Occ=0.000000D+00 E= 6.298042D-02 Symmetry=b2u + MO Center= 2.0D-19, 1.5D-09, 4.9D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.669716 5 N py 5 0.481212 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.067635D-01 Symmetry=ag + MO Center= -8.9D-17, -2.5D-09, 9.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029338 5 N s 2 -1.257082 5 N s + 10 -0.367310 5 N dxx 13 -0.367312 5 N dyy + 15 -0.367308 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.350302D-01 Symmetry=b1u + MO Center= 4.7D-18, 6.6D-11, 9.2D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.046581 5 N pz 9 -0.937195 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.350401D-01 Symmetry=b3u + MO Center= -7.5D-18, 6.6D-11, 7.7D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.046577 5 N px 7 -0.937201 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.350500D-01 Symmetry=b2u + MO Center= -3.2D-22, 1.4D-24, 9.9D-23, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.046572 5 N py 8 -0.937208 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.801821D+00 Symmetry=ag + MO Center= -1.1D-17, 7.9D-11, 2.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.801821D+00 Symmetry=b2g + MO Center= -8.3D-18, 2.6D-27, -1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.801825D+00 Symmetry=b3g + MO Center= 1.6D-27, 2.0D-10, -5.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.801828D+00 Symmetry=b1g + MO Center= -6.8D-19, 2.0D-10, 3.0D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.801828D+00 Symmetry=ag + MO Center= 5.2D-18, 1.1D-09, -5.2D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.162709D+00 Symmetry=ag + MO Center= 8.1D-18, -1.9D-10, -1.1D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573599 5 N s 2 1.261505 5 N s + 10 -1.252730 5 N dxx 13 -1.252732 5 N dyy + 15 -1.252729 5 N dzz 1 -0.432833 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.946 0.946 0.946 0.946 0.946 0.946 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.023029 -3.237884 -0.785145 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.023006 -3.237864 -0.785143 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.023052 -3.237904 -0.785148 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.814 0.063 23.850 + 2 2 2 4 b3g -0.814 0.063 23.850 + 3 2 2 5 b2g -0.814 0.063 23.851 + 4 1 5 6 b3u -0.606 0.566 31.884 + 5 1 4 6 b2u -0.606 0.566 31.884 + 6 1 3 6 au -0.606 0.566 31.884 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.2 + 2 12 0 0.90E-01 0.57E-01 0.2 + 3 18 0 0.72E-01 0.97E-02 0.2 + 4 24 2 0.13E-01 0.19E-02 0.2 + 5 28 2 0.27E-02 0.38E-04 0.2 + 6 32 6 0.83E-04 0.76E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.816732577706 a.u. + = 3.7546 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.414278849 a.u. 11.2731 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72940 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14694 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06633 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.05947 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.05947 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.96975 + Occ. 2 beta ag --- Virt. 7 beta b1u 0.20961 + ---------------------------------------------------------------------------- + Root 2 b3g 0.414284775 a.u. 11.2733 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.72940 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14694 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05947 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05947 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.96975 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.20961 + ---------------------------------------------------------------------------- + Root 3 b2g 0.414290700 a.u. 11.2734 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72939 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14694 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.05947 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.05947 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06633 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.96975 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.20961 + ---------------------------------------------------------------------------- + Root 4 b2u 0.722331360 a.u. 19.6556 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.80839 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70662 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70751 + ---------------------------------------------------------------------------- + Root 5 au 0.722331361 a.u. 19.6556 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46672 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46662 YZ 0.00000 ZZ 0.93358 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.722336979 a.u. 19.6558 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.80839 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70617 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70795 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.816732577706 + Excitation energy = 0.414278849166 + Excited state energy = -54.402453728540 + + + Task times cpu: 1.8s wall: 1.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 35.9 + Time prior to 1st pass: 35.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7630401521 -5.48D+01 2.33D-02 1.25D-01 35.9 + 2.46D-03 6.18D-03 + d= 0,ls=0.0,diis 2 -54.8136344136 -5.06D-02 1.45D-03 2.41D-03 36.0 + 5.04D-03 9.29D-03 + d= 0,ls=0.0,diis 3 -54.8164151762 -2.78D-03 1.68D-03 2.87D-04 36.1 + 2.84D-03 8.68D-04 + d= 0,ls=0.0,diis 4 -54.8169527822 -5.38D-04 1.87D-04 6.22D-06 36.1 + 2.72D-04 4.49D-06 + d= 0,ls=0.0,diis 5 -54.8169572546 -4.47D-06 1.75D-05 6.29D-08 36.2 + 4.47D-06 4.12D-09 + d= 0,ls=0.0,diis 6 -54.8169572766 -2.20D-08 1.48D-06 3.27D-10 36.3 + 5.31D-07 4.30D-11 + + + Total DFT energy = -54.816957276586 + One electron energy = -74.051570944420 + Coulomb energy = 26.263575466456 + Exchange-Corr. energy = -7.028961798623 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999465354 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573247D+01 Symmetry=ag + MO Center= -2.5D-19, 5.5D-14, 2.2D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001470 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.196161D+00 Symmetry=ag + MO Center= -2.6D-17, -2.4D-11, 4.1D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616389 5 N s 3 0.449811 5 N s + 1 -0.251551 5 N s + + Vector 3 Occ=1.000000D+00 E=-6.059347D-01 Symmetry=b1u + MO Center= -2.0D-18, -2.0D-11, 4.1D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.795599 5 N pz 9 0.328272 5 N pz + + Vector 4 Occ=1.000000D+00 E=-6.059325D-01 Symmetry=b3u + MO Center= 1.9D-17, -1.9D-28, -3.4D-27, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.795606 5 N px 7 0.328263 5 N px + + Vector 5 Occ=1.000000D+00 E=-6.059303D-01 Symmetry=b2u + MO Center= -2.6D-17, -4.1D-11, 7.2D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795612 5 N py 8 0.328254 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.658263D-01 Symmetry=b1u + MO Center= -2.0D-34, -1.6D-27, -8.7D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104136 5 N pz 6 -0.833007 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.658387D-01 Symmetry=b3u + MO Center= 7.8D-18, -2.5D-34, -1.1D-35, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104138 5 N px 4 -0.833000 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.658511D-01 Symmetry=b2u + MO Center= -5.3D-18, 1.3D-08, 4.3D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104141 5 N py 5 -0.832994 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.520899D-01 Symmetry=ag + MO Center= -3.7D-25, -1.3D-08, -8.7D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025155 5 N s 2 -1.248911 5 N s + 10 -0.336817 5 N dxx 13 -0.336820 5 N dyy + 15 -0.336813 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653537D+00 Symmetry=ag + MO Center= -1.0D-33, 2.5D-11, -6.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.653537D+00 Symmetry=b2g + MO Center= 2.0D-18, -3.0D-27, 4.1D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.653540D+00 Symmetry=b3g + MO Center= 1.6D-21, 2.0D-11, -7.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.653543D+00 Symmetry=b1g + MO Center= 3.1D-17, -6.8D-26, -4.5D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.653544D+00 Symmetry=ag + MO Center= 3.7D-19, 3.5D-10, -3.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.090172D+00 Symmetry=ag + MO Center= -2.8D-27, -4.4D-10, 2.2D-19, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615801 5 N s 10 -1.261245 5 N dxx + 13 -1.261247 5 N dyy 15 -1.261243 5 N dzz + 2 1.224644 5 N s 1 -0.431675 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564390D+01 Symmetry=ag + MO Center= -5.9D-19, 2.4D-13, 6.1D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004179 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.133474D-01 Symmetry=ag + MO Center= -3.3D-17, -2.7D-11, 5.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565676 5 N s 2 0.517306 5 N s + 1 -0.237909 5 N s + + Vector 3 Occ=0.000000D+00 E= 6.307913D-02 Symmetry=b1u + MO Center= -4.7D-35, 6.2D-33, -5.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.669816 5 N pz 6 0.481100 5 N pz + + Vector 4 Occ=0.000000D+00 E= 6.308795D-02 Symmetry=b3u + MO Center= 9.3D-17, -2.7D-10, 2.7D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.669807 5 N px 4 0.481110 5 N px + + Vector 5 Occ=0.000000D+00 E= 6.309677D-02 Symmetry=b2u + MO Center= 1.9D-18, 1.5D-09, 3.6D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.669798 5 N py 5 0.481121 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.068593D-01 Symmetry=ag + MO Center= -5.8D-17, -2.5D-09, 1.7D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029342 5 N s 2 -1.257081 5 N s + 10 -0.367328 5 N dxx 13 -0.367330 5 N dyy + 15 -0.367327 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.351420D-01 Symmetry=b1u + MO Center= 4.3D-18, 6.6D-11, 9.3D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.046623 5 N pz 9 -0.937136 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.351520D-01 Symmetry=b3u + MO Center= -3.2D-17, 6.6D-11, 2.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.046619 5 N px 7 -0.937143 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.351619D-01 Symmetry=b2u + MO Center= -1.8D-22, 3.8D-12, 1.3D-22, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.046614 5 N py 8 -0.937149 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.801972D+00 Symmetry=ag + MO Center= -9.3D-18, 7.9D-11, -1.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.801973D+00 Symmetry=b2g + MO Center= -4.3D-18, -8.6D-27, -2.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.801976D+00 Symmetry=b3g + MO Center= 1.9D-21, -6.6D-11, -3.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.801979D+00 Symmetry=b1g + MO Center= -5.2D-18, 2.0D-10, -7.3D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.801980D+00 Symmetry=ag + MO Center= 2.9D-17, 1.1D-09, -6.6D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.162848D+00 Symmetry=ag + MO Center= 1.5D-17, -1.9D-10, -9.4D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573569 5 N s 2 1.261525 5 N s + 10 -1.252725 5 N dxx 13 -1.252726 5 N dyy + 15 -1.252723 5 N dzz 1 -0.432832 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.946 0.946 0.946 0.946 0.946 0.946 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.022943 -3.237750 -0.785193 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.022920 -3.237730 -0.785190 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.022966 -3.237770 -0.785195 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.813 0.063 23.849 + 2 2 2 4 b3g -0.813 0.063 23.849 + 3 2 2 5 b2g -0.813 0.063 23.849 + 4 1 5 6 b3u -0.606 0.566 31.885 + 5 1 4 6 b2u -0.606 0.566 31.885 + 6 1 3 6 au -0.606 0.566 31.885 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.2 + 2 12 0 0.90E-01 0.57E-01 0.2 + 3 18 0 0.72E-01 0.97E-02 0.2 + 4 24 2 0.13E-01 0.19E-02 0.2 + 5 28 2 0.27E-02 0.38E-04 0.2 + 6 32 6 0.86E-04 0.76E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.816957276586 a.u. + = 3.7546 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.414350997 a.u. 11.2751 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72945 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14698 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06633 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.05947 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.05947 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.96974 + Occ. 2 beta ag --- Virt. 7 beta b1u 0.20963 + ---------------------------------------------------------------------------- + Root 2 b3g 0.414356924 a.u. 11.2752 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.72945 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14698 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05947 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05947 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.96974 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.20963 + ---------------------------------------------------------------------------- + Root 3 b2g 0.414362851 a.u. 11.2754 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72945 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14699 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.05947 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.05947 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06633 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.96974 + Occ. 2 beta ag --- Virt. 9 beta b2u -0.20963 + ---------------------------------------------------------------------------- + Root 4 b2u 0.722369553 a.u. 19.6567 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.80836 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70662 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70751 + ---------------------------------------------------------------------------- + Root 5 au 0.722369554 a.u. 19.6567 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46670 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46661 YZ 0.00000 ZZ 0.93354 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.722375171 a.u. 19.6568 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.80835 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70617 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70795 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.816957276586 + Excitation energy = 0.414350996911 + Excited state energy = -54.402606279675 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 37.7 + Time prior to 1st pass: 37.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7640774950 -5.48D+01 2.33D-02 1.25D-01 37.8 + 2.45D-03 6.19D-03 + d= 0,ls=0.0,diis 2 -54.8147452706 -5.07D-02 1.45D-03 2.41D-03 37.9 + 5.04D-03 9.30D-03 + d= 0,ls=0.0,diis 3 -54.8175252523 -2.78D-03 1.67D-03 2.86D-04 37.9 + 2.82D-03 8.64D-04 + d= 0,ls=0.0,diis 4 -54.8180593227 -5.34D-04 1.85D-04 6.13D-06 38.0 + 2.68D-04 4.40D-06 + d= 0,ls=0.0,diis 5 -54.8180636998 -4.38D-06 1.74D-05 6.19D-08 38.0 + 4.38D-06 3.99D-09 + d= 0,ls=0.0,diis 6 -54.8180637214 -2.16D-08 1.48D-06 3.26D-10 38.1 + 5.19D-07 4.17D-11 + + + Total DFT energy = -54.818063721371 + One electron energy = -74.051791253300 + Coulomb energy = 26.263856068600 + Exchange-Corr. energy = -7.030128536671 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999465534 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573251D+01 Symmetry=ag + MO Center= -2.6D-19, 6.6D-14, 2.0D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001466 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.196624D+00 Symmetry=ag + MO Center= 1.3D-33, -1.3D-28, -1.6D-33, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616402 5 N s 3 0.449761 5 N s + 1 -0.251553 5 N s + + Vector 3 Occ=1.000000D+00 E=-6.063928D-01 Symmetry=b1u + MO Center= 3.7D-18, -1.9D-11, 8.3D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.795639 5 N pz 9 0.328218 5 N pz + + Vector 4 Occ=1.000000D+00 E=-6.063906D-01 Symmetry=b3u + MO Center= -1.9D-17, -3.2D-11, -1.4D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.795646 5 N px 7 0.328210 5 N px + + Vector 5 Occ=1.000000D+00 E=-6.063884D-01 Symmetry=b2u + MO Center= 5.0D-18, -4.9D-11, -2.1D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795652 5 N py 8 0.328201 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.654755D-01 Symmetry=b1u + MO Center= 2.2D-34, 1.0D-27, -5.1D-19, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104152 5 N pz 6 -0.832968 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.654879D-01 Symmetry=b3u + MO Center= -5.3D-16, -4.8D-11, 5.2D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104154 5 N px 4 -0.832962 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.655003D-01 Symmetry=b2u + MO Center= 9.9D-18, 1.3D-08, 3.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104157 5 N py 5 -0.832956 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.517010D-01 Symmetry=ag + MO Center= 5.3D-16, -1.3D-08, -1.3D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025143 5 N s 2 -1.248915 5 N s + 10 -0.336801 5 N dxx 13 -0.336804 5 N dyy + 15 -0.336797 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653065D+00 Symmetry=ag + MO Center= 4.8D-18, 2.5D-11, -7.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.653065D+00 Symmetry=b2g + MO Center= -3.7D-18, -1.8D-26, -3.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.653068D+00 Symmetry=b3g + MO Center= -1.0D-21, 1.9D-11, -3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.653071D+00 Symmetry=b1g + MO Center= -1.5D-17, 7.9D-11, 1.3D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.653072D+00 Symmetry=ag + MO Center= 1.7D-18, 3.4D-10, 7.2D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.089764D+00 Symmetry=ag + MO Center= 1.2D-17, -4.4D-10, 2.4D-19, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615830 5 N s 10 -1.261249 5 N dxx + 13 -1.261251 5 N dyy 15 -1.261248 5 N dzz + 2 1.224633 5 N s 1 -0.431681 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564370D+01 Symmetry=ag + MO Center= -5.0D-19, 2.7D-13, 5.3D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004183 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.125986D-01 Symmetry=ag + MO Center= -4.5D-34, 9.8D-29, 5.0D-34, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565891 5 N s 2 0.517200 5 N s + 1 -0.237905 5 N s + + Vector 3 Occ=0.000000D+00 E= 6.361752D-02 Symmetry=b1u + MO Center= 1.9D-18, -3.0D-10, -9.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.670209 5 N pz 6 0.480661 5 N pz + + Vector 4 Occ=0.000000D+00 E= 6.362635D-02 Symmetry=b3u + MO Center= -6.1D-19, -4.2D-29, -1.2D-29, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.670200 5 N px 4 0.480672 5 N px + + Vector 5 Occ=0.000000D+00 E= 6.363518D-02 Symmetry=b2u + MO Center= 7.5D-19, 1.7D-09, -1.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.670191 5 N py 5 0.480682 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.073566D-01 Symmetry=ag + MO Center= -2.3D-25, -2.8D-09, 1.2D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029381 5 N s 2 -1.257055 5 N s + 10 -0.367403 5 N dxx 13 -0.367405 5 N dyy + 15 -0.367401 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.355480D-01 Symmetry=b1u + MO Center= 2.2D-19, 7.3D-11, 1.2D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.046825 5 N pz 9 -0.936855 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.355580D-01 Symmetry=b3u + MO Center= 1.1D-18, -9.1D-29, -1.9D-29, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.046820 5 N px 7 -0.936862 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.355679D-01 Symmetry=b2u + MO Center= 4.9D-29, -3.9D-13, 1.7D-22, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.046816 5 N py 8 -0.936868 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.802723D+00 Symmetry=ag + MO Center= -5.8D-21, 8.8D-11, -3.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.802723D+00 Symmetry=b2g + MO Center= -2.1D-18, 5.4D-28, -9.1D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.802726D+00 Symmetry=b3g + MO Center= 3.3D-21, 2.2D-10, 1.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.802729D+00 Symmetry=b1g + MO Center= -4.9D-19, 1.1D-25, 9.7D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.802730D+00 Symmetry=ag + MO Center= -2.5D-19, 1.2D-09, 6.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.163472D+00 Symmetry=ag + MO Center= -1.3D-26, -2.1D-10, -1.5D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573441 5 N s 2 1.261593 5 N s + 10 -1.252703 5 N dxx 13 -1.252704 5 N dyy + 15 -1.252701 5 N dzz 1 -0.432825 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.945 0.945 0.945 0.945 0.945 0.945 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.022782 -3.237454 -0.785328 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.022759 -3.237434 -0.785326 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.022805 -3.237474 -0.785331 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.813 0.064 23.843 + 2 2 2 4 b3g -0.813 0.064 23.843 + 3 2 2 5 b2g -0.813 0.064 23.844 + 4 1 5 6 b3u -0.606 0.565 31.888 + 5 1 4 6 b2u -0.606 0.565 31.888 + 6 1 3 6 au -0.606 0.565 31.888 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.2 + 2 12 0 0.90E-01 0.57E-01 0.2 + 3 18 0 0.72E-01 0.97E-02 0.2 + 4 24 2 0.13E-01 0.18E-02 0.2 + 5 28 2 0.27E-02 0.37E-04 0.2 + 6 32 6 0.97E-04 0.75E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.818063721371 a.u. + = 3.7546 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.414743461 a.u. 11.2857 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72965 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14720 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06630 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05944 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05944 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.96964 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.21006 + ---------------------------------------------------------------------------- + Root 2 b3g 0.414749393 a.u. 11.2859 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.72965 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14721 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05944 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05944 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.96964 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.21006 + ---------------------------------------------------------------------------- + Root 3 b2g 0.414755325 a.u. 11.2861 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72965 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14721 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.05944 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.05944 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06630 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.96964 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.21006 + ---------------------------------------------------------------------------- + Root 4 au 0.722525169 a.u. 19.6609 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46666 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46657 YZ 0.00000 ZZ 0.93346 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40816 + ---------------------------------------------------------------------------- + Root 5 b2u 0.722525169 a.u. 19.6609 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.80829 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70662 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70751 + ---------------------------------------------------------------------------- + Root 6 b3u 0.722530787 a.u. 19.6611 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.80828 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70617 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70796 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.818063721371 + Excitation energy = 0.414743460509 + Excited state energy = -54.403320260862 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 39.5 + Time prior to 1st pass: 39.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7632793703 -5.48D+01 2.33D-02 1.25D-01 39.6 + 2.46D-03 6.18D-03 + d= 0,ls=0.0,diis 2 -54.8139017782 -5.06D-02 1.45D-03 2.41D-03 39.6 + 5.04D-03 9.30D-03 + d= 0,ls=0.0,diis 3 -54.8166841147 -2.78D-03 1.68D-03 2.87D-04 39.7 + 2.83D-03 8.68D-04 + d= 0,ls=0.0,diis 4 -54.8172214847 -5.37D-04 1.87D-04 6.21D-06 39.8 + 2.71D-04 4.47D-06 + d= 0,ls=0.0,diis 5 -54.8172259414 -4.46D-06 1.75D-05 6.27D-08 39.8 + 4.46D-06 4.10D-09 + d= 0,ls=0.0,diis 6 -54.8172259633 -2.19D-08 1.48D-06 3.27D-10 39.9 + 5.29D-07 4.28D-11 + + + Total DFT energy = -54.817225963324 + One electron energy = -74.051726668480 + Coulomb energy = 26.263771357200 + Exchange-Corr. energy = -7.029270652045 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999465464 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573246D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001469 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.196273D+00 Symmetry=ag + MO Center= -1.0D-17, -3.4D-11, 2.3D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616405 5 N s 3 0.449781 5 N s + 1 -0.251552 5 N s + + Vector 3 Occ=1.000000D+00 E=-6.060447D-01 Symmetry=b1u + MO Center= -3.4D-19, -3.0D-11, -5.2D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.795624 5 N pz 9 0.328239 5 N pz + + Vector 4 Occ=1.000000D+00 E=-6.060425D-01 Symmetry=b3u + MO Center= -3.1D-17, -2.1D-11, -2.6D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.795631 5 N px 7 0.328230 5 N px + + Vector 5 Occ=1.000000D+00 E=-6.060403D-01 Symmetry=b2u + MO Center= 1.0D-23, 2.2D-11, 2.5D-23, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795637 5 N py 8 0.328221 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.657597D-01 Symmetry=b1u + MO Center= -1.1D-18, -4.8D-11, 4.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104146 5 N pz 6 -0.832983 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.657721D-01 Symmetry=b3u + MO Center= -4.6D-16, -4.9D-11, 1.4D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104148 5 N px 4 -0.832977 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.657845D-01 Symmetry=b2u + MO Center= -1.1D-22, 1.2D-11, 5.0D-23, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104151 5 N py 5 -0.832970 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.520195D-01 Symmetry=ag + MO Center= 4.7D-16, -5.5D-26, -4.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025151 5 N s 2 -1.248910 5 N s + 10 -0.336808 5 N dxx 13 -0.336812 5 N dyy + 15 -0.336805 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653429D+00 Symmetry=ag + MO Center= 2.6D-17, 1.1D-28, -1.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.653430D+00 Symmetry=b2g + MO Center= 1.5D-18, -1.9D-46, 1.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.653433D+00 Symmetry=b3g + MO Center= -7.0D-34, 7.8D-11, 5.8D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.653436D+00 Symmetry=b1g + MO Center= 7.5D-20, 7.0D-11, -3.6D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.653436D+00 Symmetry=ag + MO Center= -5.2D-18, 4.0D-27, -7.0D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.090082D+00 Symmetry=ag + MO Center= 1.0D-17, -3.6D-27, -1.0D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615814 5 N s 10 -1.261247 5 N dxx + 13 -1.261249 5 N dyy 15 -1.261246 5 N dzz + 2 1.224636 5 N s 1 -0.431676 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564382D+01 Symmetry=ag + MO Center= -5.5D-19, 2.1D-13, 5.4D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004180 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.131504D-01 Symmetry=ag + MO Center= -6.0D-17, -3.1D-11, 6.0D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.565769 5 N s 2 0.517242 5 N s + 1 -0.237904 5 N s + + Vector 3 Occ=0.000000D+00 E= 6.319568D-02 Symmetry=b1u + MO Center= 2.6D-17, -2.8D-10, -1.5D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.669962 5 N pz 6 0.480938 5 N pz + + Vector 4 Occ=0.000000D+00 E= 6.320450D-02 Symmetry=b3u + MO Center= 2.4D-16, -2.8D-10, 5.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.669953 5 N px 4 0.480948 5 N px + + Vector 5 Occ=0.000000D+00 E= 6.321332D-02 Symmetry=b2u + MO Center= 1.6D-18, 1.6D-09, 5.9D-19, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.669944 5 N py 5 0.480958 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.069637D-01 Symmetry=ag + MO Center= -8.1D-17, -2.6D-09, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029348 5 N s 2 -1.257079 5 N s + 10 -0.367355 5 N dxx 13 -0.367357 5 N dyy + 15 -0.367353 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.352393D-01 Symmetry=b1u + MO Center= 8.6D-19, 6.9D-11, 1.3D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.046698 5 N pz 9 -0.937032 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.352492D-01 Symmetry=b3u + MO Center= 2.3D-18, -1.3D-26, -1.9D-28, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.046693 5 N px 7 -0.937039 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.352592D-01 Symmetry=b2u + MO Center= 7.3D-27, 5.7D-12, 1.6D-22, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.046689 5 N py 8 -0.937045 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.802152D+00 Symmetry=ag + MO Center= -1.2D-17, 8.4D-11, 1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.802152D+00 Symmetry=b2g + MO Center= -2.7D-17, -9.3D-28, -5.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.802156D+00 Symmetry=b3g + MO Center= 2.0D-28, 2.1D-10, -5.9D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.802159D+00 Symmetry=b1g + MO Center= -1.6D-18, 2.8D-10, 2.4D-29, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.802159D+00 Symmetry=ag + MO Center= -9.0D-17, 1.2D-09, -3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.163011D+00 Symmetry=ag + MO Center= 2.2D-18, -2.0D-10, -1.7D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573529 5 N s 2 1.261553 5 N s + 10 -1.252717 5 N dxx 13 -1.252719 5 N dyy + 15 -1.252716 5 N dzz 1 -0.432832 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.945 0.945 0.945 0.945 0.945 0.945 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.022823 -3.237562 -0.785261 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.022800 -3.237542 -0.785258 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.022846 -3.237582 -0.785263 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.813 0.063 23.847 + 2 2 2 4 b3g -0.813 0.063 23.847 + 3 2 2 5 b2g -0.813 0.063 23.847 + 4 1 5 6 b3u -0.606 0.566 31.886 + 5 1 4 6 b2u -0.606 0.566 31.886 + 6 1 3 6 au -0.606 0.566 31.886 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.2 + 2 12 0 0.90E-01 0.57E-01 0.2 + 3 18 0 0.72E-01 0.97E-02 0.2 + 4 24 2 0.13E-01 0.19E-02 0.2 + 5 28 2 0.27E-02 0.38E-04 0.2 + 6 32 6 0.88E-04 0.75E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.817225963324 a.u. + = 3.7546 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.414434270 a.u. 11.2773 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72952 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14704 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06632 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05946 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05946 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.96973 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.20969 + ---------------------------------------------------------------------------- + Root 2 b3g 0.414440200 a.u. 11.2775 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X -0.72952 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14704 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.05946 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.05946 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.96973 + Occ. 2 beta ag --- Virt. 8 beta b3u 0.20969 + ---------------------------------------------------------------------------- + Root 3 b2g 0.414446130 a.u. 11.2777 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72951 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14704 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.05946 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.05946 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06632 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.96973 + Occ. 2 beta ag --- Virt. 9 beta b2u -0.20969 + ---------------------------------------------------------------------------- + Root 4 b2u 0.722422325 a.u. 19.6581 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.80831 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70662 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70751 + ---------------------------------------------------------------------------- + Root 5 au 0.722422325 a.u. 19.6581 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46668 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46658 YZ 0.00000 ZZ 0.93349 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.722427943 a.u. 19.6583 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.80831 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70617 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70795 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.817225963324 + Excitation energy = 0.414434270184 + Excited state energy = -54.402791693141 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 41.3 + Time prior to 1st pass: 41.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7609243963 -5.48D+01 2.33D-02 1.25D-01 41.4 + 2.45D-03 6.15D-03 + d= 0,ls=0.0,diis 2 -54.8114626860 -5.05D-02 1.45D-03 2.41D-03 41.4 + 5.05D-03 9.31D-03 + d= 0,ls=0.0,diis 3 -54.8142549108 -2.79D-03 1.69D-03 2.89D-04 41.5 + 2.86D-03 8.74D-04 + d= 0,ls=0.0,diis 4 -54.8147980718 -5.43D-04 1.89D-04 6.32D-06 41.5 + 2.74D-04 4.55D-06 + d= 0,ls=0.0,diis 5 -54.8148026169 -4.55D-06 1.77D-05 6.39D-08 41.6 + 4.50D-06 4.20D-09 + d= 0,ls=0.0,diis 6 -54.8148026393 -2.23D-08 1.49D-06 3.28D-10 41.7 + 5.38D-07 4.38D-11 + + + Total DFT energy = -54.814802639256 + One electron energy = -74.050929324339 + Coulomb energy = 26.262829848165 + Exchange-Corr. energy = -7.026703163082 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999465364 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573216D+01 Symmetry=ag + MO Center= -2.4D-19, 4.6D-14, 1.6D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001469 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.195912D+00 Symmetry=ag + MO Center= -2.6D-17, -2.6D-11, 2.3D-17, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.616408 5 N s 3 0.449813 5 N s + 1 -0.251556 5 N s + + Vector 3 Occ=1.000000D+00 E=-6.056867D-01 Symmetry=b1u + MO Center= 1.3D-35, 4.5D-34, -1.7D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.795599 5 N pz 9 0.328271 5 N pz + + Vector 4 Occ=1.000000D+00 E=-6.056845D-01 Symmetry=b3u + MO Center= 2.1D-17, 4.3D-33, -1.4D-35, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.795606 5 N px 7 0.328263 5 N px + + Vector 5 Occ=1.000000D+00 E=-6.056823D-01 Symmetry=b2u + MO Center= 3.5D-18, -2.1D-11, 9.2D-19, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.795612 5 N py 8 0.328254 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.660320D-01 Symmetry=b1u + MO Center= -1.3D-34, 2.5D-34, -6.2D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104136 5 N pz 6 -0.833006 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.660444D-01 Symmetry=b3u + MO Center= 6.0D-18, 9.4D-34, 1.6D-34, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104138 5 N px 4 -0.833000 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.660568D-01 Symmetry=b2u + MO Center= 1.5D-27, 9.2D-12, -2.0D-28, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104141 5 N py 5 -0.832994 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.523214D-01 Symmetry=ag + MO Center= 1.0D-26, -9.3D-11, -7.9D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025163 5 N s 2 -1.248904 5 N s + 10 -0.336820 5 N dxx 13 -0.336824 5 N dyy + 15 -0.336817 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.653811D+00 Symmetry=ag + MO Center= -7.1D-23, 8.8D-12, -9.5D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.653811D+00 Symmetry=b2g + MO Center= -1.9D-28, 1.2D-26, -1.5D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.653814D+00 Symmetry=b3g + MO Center= 6.7D-40, -8.8D-30, -9.2D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.653817D+00 Symmetry=b1g + MO Center= -3.3D-18, -5.7D-27, -1.3D-39, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.653818D+00 Symmetry=ag + MO Center= -1.8D-19, 1.2D-10, 3.3D-34, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.090411D+00 Symmetry=ag + MO Center= -1.6D-27, 5.2D-12, -3.9D-34, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615791 5 N s 10 -1.261244 5 N dxx + 13 -1.261246 5 N dyy 15 -1.261243 5 N dzz + 2 1.224642 5 N s 1 -0.431674 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564352D+01 Symmetry=ag + MO Center= -5.9D-19, 2.1D-13, 5.5D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004179 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.131972D-01 Symmetry=ag + MO Center= -3.7D-17, -9.6D-11, 5.3D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.566108 5 N s 2 0.516915 5 N s + 1 -0.237876 5 N s + + Vector 3 Occ=0.000000D+00 E= 6.297782D-02 Symmetry=b1u + MO Center= -9.5D-18, -2.8D-10, -2.4D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.670224 5 N pz 6 0.480645 5 N pz + + Vector 4 Occ=0.000000D+00 E= 6.298664D-02 Symmetry=b3u + MO Center= 1.4D-16, -2.8D-10, -4.7D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.670215 5 N px 4 0.480655 5 N px + + Vector 5 Occ=0.000000D+00 E= 6.299547D-02 Symmetry=b2u + MO Center= 5.7D-22, 9.2D-11, -3.5D-22, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.670205 5 N py 5 0.480666 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.066594D-01 Symmetry=ag + MO Center= -9.8D-17, 2.0D-25, 1.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029312 5 N s 2 -1.257121 5 N s + 10 -0.367420 5 N dxx 13 -0.367422 5 N dyy + 15 -0.367418 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.352139D-01 Symmetry=b1u + MO Center= 8.2D-18, 6.7D-11, 1.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.046833 5 N pz 9 -0.936845 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.352238D-01 Symmetry=b3u + MO Center= -2.1D-17, 6.7D-11, -1.4D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.046828 5 N px 7 -0.936851 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.352337D-01 Symmetry=b2u + MO Center= -2.4D-22, 4.4D-12, 1.2D-22, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.046823 5 N py 8 -0.936858 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.801948D+00 Symmetry=ag + MO Center= 6.3D-18, -3.2D-26, 8.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.801949D+00 Symmetry=b2g + MO Center= 1.3D-18, 2.0D-39, 4.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.801952D+00 Symmetry=b3g + MO Center= 2.7D-27, 2.2D-10, -3.1D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.801955D+00 Symmetry=b1g + MO Center= -1.7D-19, 2.1D-10, -7.6D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.801955D+00 Symmetry=ag + MO Center= 4.1D-18, 7.7D-25, -2.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.162953D+00 Symmetry=ag + MO Center= 1.0D-17, 1.5D-26, -1.9D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573453 5 N s 2 1.261645 5 N s + 10 -1.252698 5 N dxx 13 -1.252699 5 N dyy + 15 -1.252696 5 N dzz 1 -0.432847 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.945 0.945 0.945 0.945 0.945 0.945 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7547 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.023298 -3.237739 -0.785558 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.023275 -3.237719 -0.785555 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.023320 -3.237759 -0.785561 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.813 0.063 23.842 + 2 2 2 4 b3g -0.813 0.063 23.842 + 3 2 2 5 b2g -0.813 0.063 23.842 + 4 1 5 6 b3u -0.606 0.566 31.884 + 5 1 4 6 b2u -0.606 0.566 31.884 + 6 1 3 6 au -0.606 0.566 31.884 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.2 + 2 12 0 0.89E-01 0.57E-01 0.2 + 3 18 0 0.71E-01 0.97E-02 0.2 + 4 24 2 0.13E-01 0.19E-02 0.2 + 5 28 2 0.27E-02 0.38E-04 0.2 + 6 32 6 0.81E-04 0.76E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.814802639256 a.u. + = 3.7547 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.413893895 a.u. 11.2626 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72956 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14687 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06638 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05951 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05951 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.96977 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.20951 + ---------------------------------------------------------------------------- + Root 2 b3g 0.413899828 a.u. 11.2628 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.72956 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14687 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05951 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05951 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.96977 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.20951 + ---------------------------------------------------------------------------- + Root 3 b2g 0.413905760 a.u. 11.2630 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72956 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14687 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.05951 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.05951 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06638 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.96977 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.20951 + ---------------------------------------------------------------------------- + Root 4 b2u 0.722289779 a.u. 19.6545 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.80836 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70662 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70751 + ---------------------------------------------------------------------------- + Root 5 au 0.722289780 a.u. 19.6545 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.46670 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.46661 YZ 0.00000 ZZ -0.93354 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.722295399 a.u. 19.6547 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.80836 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70617 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70795 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.814802639256 + Excitation energy = 0.413893895282 + Excited state energy = -54.400908743975 + + + Task times cpu: 1.7s wall: 1.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 43.0 + Time prior to 1st pass: 43.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5767987364 -5.46D+01 2.31D-02 1.22D-01 43.2 + 2.49D-03 4.80D-03 + d= 0,ls=0.0,diis 2 -54.6274224244 -5.06D-02 1.57D-03 2.43D-03 43.4 + 5.44D-03 9.93D-03 + d= 0,ls=0.0,diis 3 -54.6304769825 -3.05D-03 1.76D-03 3.25D-04 43.6 + 2.85D-03 7.83D-04 + d= 0,ls=0.0,diis 4 -54.6304266630 5.03D-05 2.17D-04 9.79D-06 43.8 + 1.19D-04 3.96D-06 + d= 0,ls=0.0,diis 5 -54.6304308938 -4.23D-06 1.41D-05 6.57D-08 43.9 + 2.43D-05 9.91D-08 + d= 0,ls=0.0,diis 6 -54.6304309255 -3.17D-08 1.81D-06 5.70D-10 44.1 + 3.40D-07 4.60D-11 + + + Total DFT energy = -54.630430925506 + One electron energy = -74.035601591636 + Coulomb energy = 26.244576901620 + Exchange-Corr. energy = -6.839406235491 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999469450 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569887D+01 Symmetry=ag + MO Center= 6.0D-19, -1.5D-14, -7.8D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001298 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.183972D+00 Symmetry=ag + MO Center= 4.4D-33, -1.1D-29, -4.6D-33, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615603 5 N s 3 0.447566 5 N s + 1 -0.251377 5 N s + + Vector 3 Occ=1.000000D+00 E=-5.936380D-01 Symmetry=b1u + MO Center= 4.0D-35, -4.2D-34, -9.1D-19, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.796396 5 N pz 9 0.327215 5 N pz + + Vector 4 Occ=1.000000D+00 E=-5.936358D-01 Symmetry=b3u + MO Center= 1.6D-16, 1.5D-12, 2.4D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.796402 5 N px 7 0.327206 5 N px + + Vector 5 Occ=1.000000D+00 E=-5.936335D-01 Symmetry=b2u + MO Center= 3.5D-23, 1.3D-15, -1.5D-27, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796409 5 N py 8 0.327198 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.823530D-01 Symmetry=b1u + MO Center= 9.4D-18, 7.5D-12, -1.8D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104449 5 N pz 6 -0.832245 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.823654D-01 Symmetry=b3u + MO Center= 1.8D-14, 7.5D-12, -1.1D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104452 5 N px 4 -0.832239 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.823779D-01 Symmetry=b2u + MO Center= 1.4D-17, -1.9D-09, -2.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104454 5 N py 5 -0.832233 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.680805D-01 Symmetry=ag + MO Center= -1.8D-14, 1.9D-09, 1.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024779 5 N s 2 -1.249104 5 N s + 10 -0.336404 5 N dxx 13 -0.336408 5 N dyy + 15 -0.336401 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.663411D+00 Symmetry=ag + MO Center= 1.9D-18, -2.2D-12, -6.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707106 5 N dxx + 13 -0.258813 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.663412D+00 Symmetry=b2g + MO Center= -9.4D-18, -8.5D-30, -1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.663415D+00 Symmetry=b3g + MO Center= -2.9D-22, -7.5D-12, 2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.663418D+00 Symmetry=b1g + MO Center= -1.4D-17, -9.0D-12, 1.4D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.663418D+00 Symmetry=ag + MO Center= 6.6D-18, -3.0D-11, -4.8D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707107 5 N dxx + 15 -0.258825 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.103804D+00 Symmetry=ag + MO Center= -1.7D-16, 6.6D-11, 1.9D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616896 5 N s 10 -1.261345 5 N dxx + 13 -1.261346 5 N dyy 15 -1.261343 5 N dzz + 2 1.224843 5 N s 1 -0.432161 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.561313D+01 Symmetry=ag + MO Center= 7.0D-18, -4.2D-13, -7.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003783 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.978859D-01 Symmetry=ag + MO Center= 1.0D-15, 1.6D-10, -1.1D-15, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.590217 5 N s 2 0.505814 5 N s + 1 -0.238719 5 N s + + Vector 3 Occ=0.000000D+00 E= 7.142721D-02 Symmetry=b1u + MO Center= -1.9D-16, 6.5D-10, 2.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.672521 5 N pz 6 0.478074 5 N pz + + Vector 4 Occ=0.000000D+00 E= 7.143599D-02 Symmetry=b3u + MO Center= -3.5D-17, 6.5D-10, 2.8D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.672512 5 N px 4 0.478084 5 N px + + Vector 5 Occ=0.000000D+00 E= 7.144477D-02 Symmetry=b2u + MO Center= -2.2D-16, -3.6D-09, 2.7D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.672503 5 N py 5 0.478095 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.033838D-01 Symmetry=ag + MO Center= -9.4D-16, 5.8D-09, 1.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.020973 5 N s 2 -1.264309 5 N s + 10 -0.365635 5 N dxx 13 -0.365637 5 N dyy + 15 -0.365633 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.479611D-01 Symmetry=b1u + MO Center= 2.8D-17, -1.6D-10, -6.0D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.048009 5 N pz 9 -0.935197 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.479709D-01 Symmetry=b3u + MO Center= 5.3D-16, -1.6D-10, -4.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.048004 5 N px 7 -0.935203 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.479807D-01 Symmetry=b2u + MO Center= 3.0D-20, -7.3D-12, -1.7D-20, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.048000 5 N py 8 -0.935210 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.818847D+00 Symmetry=ag + MO Center= 8.0D-17, -1.9D-10, -2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 N dzz 10 -0.707106 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.818847D+00 Symmetry=b2g + MO Center= 1.6D-16, 4.0D-27, -2.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.818850D+00 Symmetry=b3g + MO Center= 4.0D-28, -4.9D-10, -2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.818853D+00 Symmetry=b1g + MO Center= 2.2D-16, -4.9D-10, 9.1D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.818854D+00 Symmetry=ag + MO Center= 2.2D-17, -2.6D-09, -2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707107 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.172745D+00 Symmetry=ag + MO Center= -7.0D-16, 4.4D-10, 7.6D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.575331 5 N s 2 1.258972 5 N s + 10 -1.253224 5 N dxx 13 -1.253226 5 N dyy + 15 -1.253223 5 N dzz 1 -0.433020 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.997 0.944 0.944 0.944 0.944 0.944 0.944 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.032613 -3.232023 -0.800590 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.032591 -3.232003 -0.800588 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.032636 -3.232042 -0.800593 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.798 0.071 23.655 + 2 2 2 4 b3g -0.798 0.071 23.655 + 3 2 2 5 b2g -0.798 0.071 23.656 + 4 1 5 6 b3u -0.594 0.582 32.000 + 5 1 4 6 b2u -0.594 0.582 32.000 + 6 1 3 6 au -0.594 0.582 32.000 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.19E+00 0.10+100 0.5 + 2 12 0 0.93E-01 0.55E-01 0.5 + 3 18 0 0.71E-01 0.10E-01 0.5 + 4 24 0 0.12E-01 0.19E-02 0.5 + 5 30 2 0.26E-02 0.31E-04 0.5 + 6 34 6 0.47E-04 0.71E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.630430925506 a.u. + = 3.7562 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.421462376 a.u. 11.4686 eV + = 3.7582 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73914 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15350 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06645 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05958 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05958 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.97141 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.20109 + ---------------------------------------------------------------------------- + Root 2 b3g 0.421468496 a.u. 11.4687 eV + = 3.7582 + ---------------------------------------------------------------------------- + Transition Moments X -0.73913 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15350 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.05958 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.05958 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.97141 + Occ. 2 beta ag --- Virt. 8 beta b3u 0.20109 + ---------------------------------------------------------------------------- + Root 3 b2g 0.421474615 a.u. 11.4689 eV + = 3.7582 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.73913 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15350 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.05958 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.05958 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06645 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.97141 + Occ. 2 beta ag --- Virt. 9 beta b2u -0.20109 + ---------------------------------------------------------------------------- + Root 4 b2u 0.727768174 a.u. 19.8036 eV + = 3.7564 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.80689 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70659 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70755 + ---------------------------------------------------------------------------- + Root 5 au 0.727768180 a.u. 19.8036 eV + = 3.7564 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46583 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46573 YZ 0.00000 ZZ 0.93180 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.727773792 a.u. 19.8037 eV + = 3.7564 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.80688 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70611 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70803 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.630430925506 + Excitation energy = 0.421462376331 + Excited state energy = -54.208968549175 + + + Task times cpu: 4.3s wall: 4.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 47.3 + Time prior to 1st pass: 47.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5550195302 -5.46D+01 2.31D-02 1.22D-01 47.5 + 2.72D-03 4.75D-03 + d= 0,ls=0.0,diis 2 -54.6059955305 -5.10D-02 1.60D-03 2.45D-03 47.7 + 5.52D-03 1.01D-02 + d= 0,ls=0.0,diis 3 -54.6091039958 -3.11D-03 1.76D-03 3.31D-04 47.8 + 2.83D-03 7.57D-04 + d= 0,ls=0.0,diis 4 -54.6089077446 1.96D-04 2.19D-04 1.10D-05 48.0 + 1.51D-04 6.06D-06 + d= 0,ls=0.0,diis 5 -54.6089128591 -5.11D-06 1.30D-05 7.47D-08 48.2 + 4.44D-05 2.69D-07 + d= 0,ls=0.0,diis 6 -54.6089129257 -6.66D-08 1.16D-06 2.35D-10 48.4 + 8.80D-07 7.08D-11 + + + Total DFT energy = -54.608912925696 + One electron energy = -74.035605393776 + Coulomb energy = 26.244673076427 + Exchange-Corr. energy = -6.817980608347 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999471264 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569503D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001270 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.183230D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615647 5 N s 3 0.446991 5 N s + 1 -0.251362 5 N s + + Vector 3 Occ=1.000000D+00 E=-5.928980D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.796790 5 N pz 9 0.326692 5 N pz + + Vector 4 Occ=1.000000D+00 E=-5.928957D-01 Symmetry=b3u + MO Center= 1.6D-16, 7.6D-12, -4.2D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.796796 5 N px 7 0.326684 5 N px + + Vector 5 Occ=1.000000D+00 E=-5.928935D-01 Symmetry=b2u + MO Center= 9.9D-18, 1.9D-11, -1.0D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796802 5 N py 8 0.326675 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.841692D-01 Symmetry=b1u + MO Center= -2.1D-33, -2.2D-33, -8.5D-26, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104604 5 N pz 6 -0.831868 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.841817D-01 Symmetry=b3u + MO Center= 2.1D-14, 1.5D-11, -6.2D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104607 5 N px 4 -0.831862 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.841941D-01 Symmetry=b2u + MO Center= 7.2D-18, -3.8D-09, -8.4D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104609 5 N py 5 -0.831856 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.697709D-01 Symmetry=ag + MO Center= -2.1D-14, 3.7D-09, -8.7D-35, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024639 5 N s 2 -1.249163 5 N s + 10 -0.336232 5 N dxx 13 -0.336236 5 N dyy + 15 -0.336229 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.663883D+00 Symmetry=ag + MO Center= 2.5D-17, -7.8D-12, 6.8D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707107 5 N dxx + 13 -0.258813 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.663883D+00 Symmetry=b2g + MO Center= 5.8D-27, 1.3D-27, 4.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.663886D+00 Symmetry=b3g + MO Center= -8.5D-28, 1.5D-26, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.663889D+00 Symmetry=b1g + MO Center= -1.7D-17, -2.3D-11, -4.6D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.663890D+00 Symmetry=ag + MO Center= 5.5D-18, -1.1D-10, -3.2D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707107 5 N dxx + 15 -0.258825 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.104895D+00 Symmetry=ag + MO Center= -2.1D-16, 1.3D-10, 6.9D-27, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.617232 5 N s 10 -1.261388 5 N dxx + 13 -1.261390 5 N dyy 15 -1.261387 5 N dzz + 2 1.224761 5 N s 1 -0.432234 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.560972D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003702 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.971157D-01 Symmetry=ag + MO Center= 8.8D-16, 1.2D-10, -9.1D-16, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594558 5 N s 2 0.503908 5 N s + 1 -0.238901 5 N s + + Vector 3 Occ=0.000000D+00 E= 7.127862D-02 Symmetry=b1u + MO Center= -5.0D-32, 1.8D-31, 8.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.672075 5 N pz 6 0.478574 5 N pz + + Vector 4 Occ=0.000000D+00 E= 7.128738D-02 Symmetry=b3u + MO Center= -8.3D-16, 4.6D-32, 4.8D-32, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.672066 5 N px 4 0.478585 5 N px + + Vector 5 Occ=0.000000D+00 E= 7.129614D-02 Symmetry=b2u + MO Center= 6.4D-27, -1.2D-10, -2.4D-26, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.672056 5 N py 5 0.478595 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.013198D-01 Symmetry=ag + MO Center= -6.0D-31, -9.0D-26, 5.6D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.019003 5 N s 2 -1.265942 5 N s + 10 -0.364941 5 N dxx 13 -0.364943 5 N dyy + 15 -0.364939 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.487439D-01 Symmetry=b1u + MO Center= 3.2D-17, -2.0D-10, -7.3D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.047781 5 N pz 9 -0.935518 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.487537D-01 Symmetry=b3u + MO Center= -4.9D-17, -4.4D-27, 3.2D-27, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.047776 5 N px 7 -0.935524 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.487636D-01 Symmetry=b2u + MO Center= 2.1D-27, -7.6D-12, -2.5D-20, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.047771 5 N py 8 -0.935531 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.819959D+00 Symmetry=ag + MO Center= 4.7D-32, -2.1D-27, 2.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 N dzz 10 -0.707107 5 N dxx + 13 -0.258814 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.819959D+00 Symmetry=b2g + MO Center= -3.2D-17, -4.7D-41, 2.6D-33, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.819962D+00 Symmetry=b3g + MO Center= -1.2D-35, 2.0D-10, 2.6D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.819965D+00 Symmetry=b1g + MO Center= 9.0D-34, -2.3D-25, 3.9D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.819966D+00 Symmetry=ag + MO Center= -6.3D-32, -6.0D-27, 2.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 N dyy 10 -0.707107 5 N dxx + 15 -0.258824 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.171978D+00 Symmetry=ag + MO Center= -2.5D-31, -6.0D-26, 7.6D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.576225 5 N s 2 1.258098 5 N s + 10 -1.253424 5 N dxx 13 -1.253426 5 N dyy + 15 -1.253423 5 N dzz 1 -0.433044 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.997 0.944 0.944 0.944 0.944 0.944 0.944 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7565 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.032421 -3.229134 -0.803287 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.032399 -3.229115 -0.803284 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.032444 -3.229154 -0.803290 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.797 0.071 23.630 + 2 2 2 4 b3g -0.797 0.071 23.630 + 3 2 2 5 b2g -0.797 0.071 23.631 + 4 1 5 6 b3u -0.593 0.584 32.030 + 5 1 4 6 b2u -0.593 0.584 32.030 + 6 1 3 6 au -0.593 0.584 32.030 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.19E+00 0.10+100 0.5 + 2 12 0 0.94E-01 0.55E-01 0.5 + 3 18 0 0.70E-01 0.10E-01 0.5 + 4 24 0 0.11E-01 0.19E-02 0.5 + 5 30 2 0.26E-02 0.29E-04 0.5 + 6 34 6 0.46E-04 0.68E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.608912925696 a.u. + = 3.7565 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.423531088 a.u. 11.5249 eV + = 3.7586 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.74096 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15502 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05047 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06641 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05954 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05954 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.97179 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.19909 + ---------------------------------------------------------------------------- + Root 2 b3g 0.423537238 a.u. 11.5250 eV + = 3.7586 + ---------------------------------------------------------------------------- + Transition Moments X 0.74095 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15502 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05954 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05047 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05955 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.97179 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.19908 + ---------------------------------------------------------------------------- + Root 3 b2g 0.423543389 a.u. 11.5252 eV + = 3.7586 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.74095 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15502 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.05955 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.05955 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05047 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06641 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.97179 + Occ. 2 beta ag --- Virt. 9 beta b2u -0.19908 + ---------------------------------------------------------------------------- + Root 4 b2u 0.729104329 a.u. 19.8399 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.80614 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70658 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70756 + ---------------------------------------------------------------------------- + Root 5 au 0.729104335 a.u. 19.8399 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46539 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46530 YZ 0.00000 ZZ 0.93093 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.729109950 a.u. 19.8401 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.80613 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70610 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70805 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.608912925696 + Excitation energy = 0.423531088102 + Excited state energy = -54.185381837594 + + + Task times cpu: 4.3s wall: 4.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 51.6 + Time prior to 1st pass: 51.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5306140805 -5.45D+01 2.26D-02 1.16D-01 51.7 + 2.27D-03 4.36D-03 + d= 0,ls=0.0,diis 2 -54.5774123138 -4.68D-02 1.37D-03 2.26D-03 51.7 + 5.00D-03 8.67D-03 + d= 0,ls=0.0,diis 3 -54.5800060968 -2.59D-03 1.56D-03 2.54D-04 51.8 + 2.66D-03 7.23D-04 + d= 0,ls=0.0,diis 4 -54.5804638662 -4.58D-04 1.60D-04 4.96D-06 51.9 + 2.24D-04 3.09D-06 + d= 0,ls=0.0,diis 5 -54.5804670766 -3.21D-06 1.67D-05 5.65D-08 52.0 + 3.37D-06 3.46D-09 + d= 0,ls=0.0,diis 6 -54.5804670959 -1.92D-08 1.25D-06 2.21D-10 52.1 + 2.97D-07 1.95D-11 + + + Total DFT energy = -54.580467095853 + One electron energy = -74.005759429794 + Coulomb energy = 26.206968755747 + Exchange-Corr. energy = -6.781676421806 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999446561 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569380D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001303 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.172282D+00 Symmetry=ag + MO Center= -2.0D-17, -6.4D-11, 4.7D-17, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613338 5 N s 3 0.454968 5 N s + 1 -0.251703 5 N s + + Vector 3 Occ=1.000000D+00 E=-5.831922D-01 Symmetry=b1u + MO Center= -2.5D-17, -3.5D-12, -3.6D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.791255 5 N pz 9 0.334011 5 N pz + + Vector 4 Occ=1.000000D+00 E=-5.831900D-01 Symmetry=b3u + MO Center= 2.1D-18, -2.6D-12, 2.8D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.791262 5 N px 7 0.334002 5 N px + + Vector 5 Occ=1.000000D+00 E=-5.831878D-01 Symmetry=b2u + MO Center= -8.0D-18, 1.3D-10, 6.1D-19, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.791269 5 N py 8 0.333993 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.806329D-01 Symmetry=b1u + MO Center= 1.4D-17, 3.6D-12, 8.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.102413 5 N pz 6 -0.837134 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.806451D-01 Symmetry=b3u + MO Center= -7.3D-15, 3.5D-12, -1.6D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.102416 5 N px 4 -0.837127 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.806574D-01 Symmetry=b2u + MO Center= 8.1D-18, 2.1D-10, -3.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.102419 5 N py 5 -0.837121 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.677693D-01 Symmetry=ag + MO Center= 7.3D-15, -2.7D-10, -8.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.026297 5 N s 2 -1.248723 5 N s + 10 -0.338618 5 N dxx 13 -0.338621 5 N dyy + 15 -0.338614 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.676186D+00 Symmetry=ag + MO Center= 1.4D-17, -8.0D-13, -1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707106 5 N dxx + 13 -0.258814 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.676187D+00 Symmetry=b2g + MO Center= 1.1D-17, 1.2D-27, -1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.676190D+00 Symmetry=b3g + MO Center= 1.6D-28, -6.8D-14, 2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.676193D+00 Symmetry=b1g + MO Center= -1.2D-19, -9.2D-13, -3.3D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.676193D+00 Symmetry=ag + MO Center= 1.7D-17, -1.1D-11, 1.5D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258824 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.110727D+00 Symmetry=ag + MO Center= 2.4D-17, -1.6D-12, -2.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.612925 5 N s 10 -1.260772 5 N dxx + 13 -1.260774 5 N dyy 15 -1.260770 5 N dzz + 2 1.226368 5 N s 1 -0.431964 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.560698D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003768 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.975617D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.570283 5 N s 2 0.519170 5 N s + 1 -0.239296 5 N s + + Vector 3 Occ=0.000000D+00 E= 7.611668D-02 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.670383 5 N pz 6 0.480468 5 N pz + + Vector 4 Occ=0.000000D+00 E= 7.612543D-02 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.670373 5 N px 4 0.480478 5 N px + + Vector 5 Occ=0.000000D+00 E= 7.613418D-02 Symmetry=b2u + MO Center= 1.7D-17, 4.9D-10, -1.7D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.670364 5 N py 5 0.480488 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.170554D-01 Symmetry=ag + MO Center= 1.3D-24, -8.6D-10, -1.5D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.028483 5 N s 2 -1.257810 5 N s + 10 -0.366932 5 N dxx 13 -0.366934 5 N dyy + 15 -0.366930 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.417941D-01 Symmetry=b1u + MO Center= -1.6D-18, 2.3D-11, 1.4D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.046914 5 N pz 9 -0.936731 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.418039D-01 Symmetry=b3u + MO Center= 1.3D-17, 2.3D-11, 1.3D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.046909 5 N px 7 -0.936738 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.418137D-01 Symmetry=b2u + MO Center= 2.5D-21, 1.2D-25, -1.4D-21, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.046905 5 N py 8 -0.936744 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.821385D+00 Symmetry=ag + MO Center= -1.2D-18, 2.9D-11, -3.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258818 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.821385D+00 Symmetry=b2g + MO Center= 1.6D-18, 5.0D-29, -1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.821389D+00 Symmetry=b3g + MO Center= -5.7D-21, -2.3D-11, 1.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.821392D+00 Symmetry=b1g + MO Center= -1.8D-17, -2.3D-11, -7.5D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.821392D+00 Symmetry=ag + MO Center= -1.3D-17, 4.0D-10, -1.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258820 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.170698D+00 Symmetry=ag + MO Center= 2.1D-18, -6.7D-11, -9.0D-18, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.573020 5 N s 2 1.260046 5 N s + 10 -1.252850 5 N dxx 13 -1.252851 5 N dyy + 15 -1.252848 5 N dzz 1 -0.432975 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.947 0.947 0.947 0.947 0.947 0.947 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7543 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.056674 -3.270686 -0.785988 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.056651 -3.270666 -0.785985 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.056698 -3.270707 -0.785991 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.798 0.076 23.774 + 2 2 2 4 b3g -0.798 0.076 23.774 + 3 2 2 5 b2g -0.798 0.076 23.774 + 4 1 5 6 b3u -0.583 0.581 31.669 + 5 1 4 6 b2u -0.583 0.581 31.669 + 6 1 3 6 au -0.583 0.581 31.669 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.19E+00 0.10+100 0.4 + 2 12 0 0.89E-01 0.59E-01 0.5 + 3 18 0 0.81E-01 0.10E-01 0.5 + 4 24 0 0.12E-01 0.16E-02 0.5 + 5 30 2 0.24E-02 0.34E-04 0.5 + 6 34 6 0.38E-04 0.55E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.580467095853 a.u. + = 3.7543 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.425069576 a.u. 11.5667 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73603 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15352 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05024 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06500 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05828 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05828 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.97162 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.20095 + ---------------------------------------------------------------------------- + Root 2 b3g 0.425075572 a.u. 11.5669 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.73603 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15352 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05828 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05025 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05828 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.97162 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.20095 + ---------------------------------------------------------------------------- + Root 3 b2g 0.425081567 a.u. 11.5671 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73603 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15352 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.05828 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.05828 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05025 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06500 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.97162 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.20095 + ---------------------------------------------------------------------------- + Root 4 b2u 0.715662716 a.u. 19.4742 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.81648 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70654 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70757 + ---------------------------------------------------------------------------- + Root 5 au 0.715662722 a.u. 19.4742 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47137 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47128 YZ 0.00000 ZZ 0.94287 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81646 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40823 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.715668251 a.u. 19.4743 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.81648 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70602 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70808 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.580467095853 + Excitation energy = 0.425069576132 + Excited state energy = -54.155397519721 + + + Task times cpu: 3.2s wall: 3.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 54.8 + Time prior to 1st pass: 54.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.7561125522 -5.48D+01 2.31D-02 1.23D-01 54.8 + 2.50D-03 6.10D-03 + d= 0,ls=0.0,diis 2 -54.8058210044 -4.97D-02 1.44D-03 2.38D-03 54.9 + 5.00D-03 9.17D-03 + d= 0,ls=0.0,diis 3 -54.8085692060 -2.75D-03 1.68D-03 2.85D-04 54.9 + 2.86D-03 8.72D-04 + d= 0,ls=0.0,diis 4 -54.8091111921 -5.42D-04 1.92D-04 6.45D-06 55.0 + 2.80D-04 4.70D-06 + d= 0,ls=0.0,diis 5 -54.8091158900 -4.70D-06 1.81D-05 6.63D-08 55.0 + 4.60D-06 4.41D-09 + d= 0,ls=0.0,diis 6 -54.8091159132 -2.32D-08 1.48D-06 3.19D-10 55.1 + 5.47D-07 4.48D-11 + + + Total DFT energy = -54.809115913211 + One electron energy = -74.044122188972 + Coulomb energy = 26.254465709970 + Exchange-Corr. energy = -7.019459434209 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999461908 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.573312D+01 Symmetry=ag + MO Center= -2.1D-19, 2.8D-14, 2.0D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001499 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.193838D+00 Symmetry=ag + MO Center= 9.0D-35, -1.2D-29, -1.0D-34, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.615759 5 N s 3 0.450734 5 N s + 1 -0.251482 5 N s + + Vector 3 Occ=1.000000D+00 E=-6.036569D-01 Symmetry=b1u + MO Center= -3.1D-17, -3.1D-11, -6.1D-18, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.794813 5 N pz 9 0.329312 5 N pz + + Vector 4 Occ=1.000000D+00 E=-6.036547D-01 Symmetry=b3u + MO Center= -5.9D-17, -2.1D-11, 4.7D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.794820 5 N px 7 0.329304 5 N px + + Vector 5 Occ=1.000000D+00 E=-6.036526D-01 Symmetry=b2u + MO Center= -1.0D-22, 3.5D-14, -7.4D-23, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.794827 5 N py 8 0.329295 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.670558D-01 Symmetry=b1u + MO Center= -5.8D-19, -4.7D-11, 4.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.103826 5 N pz 6 -0.833756 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.670682D-01 Symmetry=b3u + MO Center= -3.3D-16, -4.8D-11, 4.5D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.103828 5 N px 4 -0.833750 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.670805D-01 Symmetry=b2u + MO Center= -7.8D-23, -6.2D-14, 3.1D-23, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.103831 5 N py 5 -0.833744 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.532516D-01 Symmetry=ag + MO Center= 3.3D-16, -9.9D-29, -4.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.025205 5 N s 2 -1.249004 5 N s + 10 -0.337029 5 N dxx 13 -0.337032 5 N dyy + 15 -0.337025 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.655541D+00 Symmetry=ag + MO Center= 2.8D-17, -9.3D-27, 2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.655542D+00 Symmetry=b2g + MO Center= 3.1D-17, 3.9D-37, -5.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.655545D+00 Symmetry=b3g + MO Center= 4.8D-28, 7.8D-11, 1.7D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.655548D+00 Symmetry=b1g + MO Center= 8.6D-22, 6.9D-11, -2.0D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.655548D+00 Symmetry=ag + MO Center= 2.0D-17, 1.3D-25, -5.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.091864D+00 Symmetry=ag + MO Center= 1.3D-17, 1.7D-25, -1.5D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615481 5 N s 10 -1.261189 5 N dxx + 13 -1.261191 5 N dyy 15 -1.261188 5 N dzz + 2 1.224865 5 N s 1 -0.431645 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.564641D+01 Symmetry=ag + MO Center= -5.9D-19, 2.2D-13, 5.5D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004165 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.169237D-01 Symmetry=ag + MO Center= -5.8D-17, -2.7D-11, 6.4D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.564603 5 N s 2 0.517945 5 N s + 1 -0.237938 5 N s + + Vector 3 Occ=0.000000D+00 E= 6.029349D-02 Symmetry=b1u + MO Center= 1.7D-34, -2.2D-33, -6.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.668301 5 N pz 6 0.482791 5 N pz + + Vector 4 Occ=0.000000D+00 E= 6.030228D-02 Symmetry=b3u + MO Center= 1.7D-16, -2.7D-10, -9.5D-19, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.668292 5 N px 4 0.482801 5 N px + + Vector 5 Occ=0.000000D+00 E= 6.031108D-02 Symmetry=b2u + MO Center= 4.9D-18, 1.5D-09, -4.5D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668283 5 N py 5 0.482811 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.045142D-01 Symmetry=ag + MO Center= -8.0D-17, -2.4D-09, 1.2D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029186 5 N s 2 -1.257172 5 N s + 10 -0.366969 5 N dxx 13 -0.366971 5 N dyy + 15 -0.366967 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.325587D-01 Symmetry=b1u + MO Center= -1.5D-18, 6.5D-11, 1.3D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.045845 5 N pz 9 -0.938217 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.325686D-01 Symmetry=b3u + MO Center= 1.0D-17, 6.5D-11, -1.7D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.045840 5 N px 7 -0.938224 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.325786D-01 Symmetry=b2u + MO Center= -1.8D-22, 5.7D-12, 8.3D-23, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.045835 5 N py 8 -0.938230 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.798476D+00 Symmetry=ag + MO Center= -1.5D-17, 7.9D-11, 3.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.798477D+00 Symmetry=b2g + MO Center= 1.5D-18, -5.6D-27, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.798480D+00 Symmetry=b3g + MO Center= -2.9D-20, -6.5D-11, 4.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.798483D+00 Symmetry=b1g + MO Center= -4.1D-18, 2.0D-10, 9.7D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.798484D+00 Symmetry=ag + MO Center= -4.3D-17, 1.1D-09, -9.9D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.159602D+00 Symmetry=ag + MO Center= 1.7D-17, -1.9D-10, -1.9D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.574156 5 N s 2 1.261172 5 N s + 10 -1.252830 5 N dxx 13 -1.252831 5 N dyy + 15 -1.252828 5 N dzz 1 -0.432848 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.946 0.946 0.946 0.946 0.946 0.946 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7545 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.028189 -3.243730 -0.784459 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.028166 -3.243710 -0.784456 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.028212 -3.243750 -0.784462 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.817 0.060 23.870 + 2 2 2 4 b3g -0.817 0.060 23.871 + 3 2 2 5 b2g -0.817 0.060 23.871 + 4 1 5 6 b3u -0.604 0.567 31.857 + 5 1 4 6 b2u -0.604 0.567 31.857 + 6 1 3 6 au -0.604 0.567 31.857 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.2 + 2 12 0 0.89E-01 0.57E-01 0.2 + 3 18 0 0.72E-01 0.97E-02 0.2 + 4 24 2 0.13E-01 0.19E-02 0.2 + 5 28 2 0.27E-02 0.39E-04 0.2 + 6 32 6 0.48E-04 0.77E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.809115913211 a.u. + = 3.7545 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.412299220 a.u. 11.2192 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72837 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14582 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06655 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.05967 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.05967 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.96960 + Occ. 2 beta ag --- Virt. 7 beta b1u 0.21003 + ---------------------------------------------------------------------------- + Root 2 b3g 0.412305094 a.u. 11.2194 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.72837 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14582 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05967 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05967 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.96960 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.21003 + ---------------------------------------------------------------------------- + Root 3 b2g 0.412310968 a.u. 11.2196 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72836 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14582 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.05967 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.05967 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06655 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.96960 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.21003 + ---------------------------------------------------------------------------- + Root 4 b2u 0.721157070 a.u. 19.6237 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.80979 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70662 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70751 + ---------------------------------------------------------------------------- + Root 5 au 0.721157074 a.u. 19.6237 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.46751 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.46742 YZ 0.00000 ZZ -0.93516 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40824 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40816 + ---------------------------------------------------------------------------- + Root 6 b3u 0.721162682 a.u. 19.6238 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.80978 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70617 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70795 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.809115913211 + Excitation energy = 0.412299220016 + Excited state energy = -54.396816693194 + + + Task times cpu: 1.7s wall: 1.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 56.5 + Time prior to 1st pass: 56.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5365096550 -5.45D+01 2.16D-02 1.07D-01 56.6 + 2.15D-03 5.24D-03 + d= 0,ls=0.0,diis 2 -54.5805778736 -4.41D-02 1.50D-03 2.31D-03 56.7 + 4.63D-03 7.91D-03 + d= 0,ls=0.0,diis 3 -54.5830302449 -2.45D-03 1.62D-03 2.70D-04 56.8 + 2.66D-03 7.79D-04 + d= 0,ls=0.0,diis 4 -54.5835233487 -4.93D-04 1.95D-04 6.26D-06 56.8 + 3.02D-04 5.62D-06 + d= 0,ls=0.0,diis 5 -54.5835285502 -5.20D-06 1.78D-05 6.53D-08 56.9 + 5.83D-06 5.07D-09 + d= 0,ls=0.0,diis 6 -54.5835285733 -2.31D-08 1.54D-06 3.48D-10 57.0 + 5.55D-07 4.69D-11 + + + Total DFT energy = -54.583528573273 + One electron energy = -73.985392799094 + Coulomb energy = 26.183048487159 + Exchange-Corr. energy = -6.781184261339 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999438536 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.569054D+01 Symmetry=ag + MO Center= 1.1D-18, 2.8D-14, -1.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001424 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.185809D+00 Symmetry=ag + MO Center= -9.1D-17, -8.6D-11, -3.0D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.609979 5 N s 3 0.453079 5 N s + 1 -0.250687 5 N s + + Vector 3 Occ=1.000000D+00 E=-5.936655D-01 Symmetry=b1u + MO Center= -7.4D-17, -5.1D-11, 1.3D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.789538 5 N pz 9 0.336270 5 N pz + + Vector 4 Occ=1.000000D+00 E=-5.936633D-01 Symmetry=b3u + MO Center= 1.9D-16, -3.7D-11, 4.5D-19, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.789544 5 N px 7 0.336261 5 N px + + Vector 5 Occ=1.000000D+00 E=-5.936611D-01 Symmetry=b2u + MO Center= -5.7D-17, 2.6D-12, 5.6D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.789551 5 N py 8 0.336252 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.789512D-01 Symmetry=b1u + MO Center= -2.3D-18, -7.0D-11, -1.2D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.101726 5 N pz 6 -0.838754 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.789635D-01 Symmetry=b3u + MO Center= 8.0D-15, -7.1D-11, 6.8D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.101729 5 N px 4 -0.838748 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.789759D-01 Symmetry=b2u + MO Center= 2.5D-21, 1.2D-11, -1.4D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.101732 5 N py 5 -0.838741 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.592348D-01 Symmetry=ag + MO Center= -8.0D-15, -2.1D-10, 1.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024584 5 N s 2 -1.250208 5 N s + 10 -0.337532 5 N dxx 13 -0.337535 5 N dyy + 15 -0.337529 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.657767D+00 Symmetry=ag + MO Center= -3.3D-17, 1.8D-11, 7.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.657768D+00 Symmetry=b2g + MO Center= 7.7D-17, -5.7D-28, -7.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.657771D+00 Symmetry=b3g + MO Center= -7.0D-27, 1.2D-10, -5.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.657774D+00 Symmetry=b1g + MO Center= 5.7D-17, 1.1D-10, -6.8D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.657774D+00 Symmetry=ag + MO Center= 4.5D-17, 2.5D-10, 3.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.102737D+00 Symmetry=ag + MO Center= -1.7D-16, 7.8D-12, 1.7D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.615604 5 N s 10 -1.261041 5 N dxx + 13 -1.261043 5 N dyy 15 -1.261040 5 N dzz + 2 1.226528 5 N s 1 -0.432241 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.560104D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004143 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.006884D-01 Symmetry=ag + MO Center= 7.9D-16, 2.2D-11, -2.5D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.559799 5 N s 2 0.518792 5 N s + 1 -0.237656 5 N s + + Vector 3 Occ=0.000000D+00 E= 7.967774D-02 Symmetry=b1u + MO Center= -1.7D-17, -3.0D-10, -6.8D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.666451 5 N pz 6 0.484851 5 N pz + + Vector 4 Occ=0.000000D+00 E= 7.968657D-02 Symmetry=b3u + MO Center= -2.0D-16, -3.0D-10, 8.7D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.666442 5 N px 4 0.484861 5 N px + + Vector 5 Occ=0.000000D+00 E= 7.969541D-02 Symmetry=b2u + MO Center= -1.8D-17, 1.6D-09, 6.6D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.666433 5 N py 5 0.484871 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.252386D-01 Symmetry=ag + MO Center= -5.7D-16, -2.8D-09, 8.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029225 5 N s 2 -1.257030 5 N s + 10 -0.366265 5 N dxx 13 -0.366267 5 N dyy + 15 -0.366263 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.563009D-01 Symmetry=b1u + MO Center= -2.9D-31, -3.3D-27, 2.2D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.044891 5 N pz 9 -0.939533 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.563110D-01 Symmetry=b3u + MO Center= 1.5D-16, 7.4D-11, 8.8D-19, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.044886 5 N px 7 -0.939539 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.563210D-01 Symmetry=b2u + MO Center= -4.7D-21, 9.3D-12, 1.6D-25, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.044882 5 N py 8 -0.939545 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.813377D+00 Symmetry=ag + MO Center= -1.4D-17, 9.0D-11, 9.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.813378D+00 Symmetry=b2g + MO Center= 1.7D-17, 2.4D-27, -8.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.813381D+00 Symmetry=b3g + MO Center= 6.0D-21, 3.0D-10, -6.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.813384D+00 Symmetry=b1g + MO Center= 1.7D-17, 2.3D-10, -4.6D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.813385D+00 Symmetry=ag + MO Center= 1.9D-17, 1.3D-09, 3.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.181093D+00 Symmetry=ag + MO Center= -1.7D-16, -2.1D-10, 2.6D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.575820 5 N s 2 1.260967 5 N s + 10 -1.253030 5 N dxx 13 -1.253032 5 N dyy + 15 -1.253029 5 N dzz 1 -0.433062 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.949 0.949 0.949 0.949 0.949 0.949 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7539 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.065851 -3.283627 -0.782224 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.065828 -3.283607 -0.782221 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.065874 -3.283648 -0.782226 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.801 0.080 23.956 + 2 2 2 4 b3g -0.801 0.080 23.956 + 3 2 2 5 b2g -0.801 0.080 23.956 + 4 1 5 6 b3u -0.594 0.579 31.908 + 5 1 4 6 b2u -0.594 0.579 31.908 + 6 1 3 6 au -0.594 0.579 31.909 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.4 + 2 12 0 0.92E-01 0.55E-01 0.5 + 3 18 0 0.72E-01 0.96E-02 0.5 + 4 24 0 0.14E-01 0.20E-02 0.5 + 5 30 2 0.29E-02 0.39E-04 0.5 + 6 34 6 0.52E-04 0.91E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.583528573273 a.u. + = 3.7539 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.410948137 a.u. 11.1825 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72904 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14561 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05187 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06718 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06023 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06023 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.97001 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.20612 + ---------------------------------------------------------------------------- + Root 2 b3g 0.410954075 a.u. 11.1826 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X -0.72903 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14561 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06023 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05187 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06023 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.97001 + Occ. 2 beta ag --- Virt. 8 beta b3u 0.20612 + ---------------------------------------------------------------------------- + Root 3 b2g 0.410960014 a.u. 11.1828 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72903 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14561 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06023 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06023 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05187 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06718 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.97001 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.20611 + ---------------------------------------------------------------------------- + Root 4 b2u 0.721948949 a.u. 19.6452 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.82005 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70661 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70749 + ---------------------------------------------------------------------------- + Root 5 au 0.721948954 a.u. 19.6452 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47343 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47333 YZ 0.00000 ZZ 0.94700 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81646 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40823 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40815 + ---------------------------------------------------------------------------- + Root 6 b3u 0.721954515 a.u. 19.6454 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.82005 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70617 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70792 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.583528573273 + Excitation energy = 0.410948136674 + Excited state energy = -54.172580436600 + + + Task times cpu: 3.2s wall: 3.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 59.7 + Time prior to 1st pass: 59.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5360219740 -5.45D+01 2.21D-02 1.11D-01 59.8 + 2.59D-03 5.34D-03 + d= 0,ls=0.0,diis 2 -54.5820017443 -4.60D-02 1.55D-03 2.41D-03 59.9 + 4.57D-03 7.82D-03 + d= 0,ls=0.0,diis 3 -54.5844395067 -2.44D-03 1.60D-03 2.70D-04 60.0 + 2.66D-03 7.92D-04 + d= 0,ls=0.0,diis 4 -54.5849414303 -5.02D-04 2.18D-04 7.17D-06 60.1 + 3.70D-04 8.28D-06 + d= 0,ls=0.0,diis 5 -54.5849485919 -7.16D-06 1.83D-05 7.36D-08 60.2 + 8.65D-06 7.24D-09 + d= 0,ls=0.0,diis 6 -54.5849486180 -2.61D-08 1.84D-06 5.05D-10 60.3 + 8.08D-07 7.65D-11 + + + Total DFT energy = -54.584948617958 + One electron energy = -74.010229420252 + Coulomb energy = 26.212684577502 + Exchange-Corr. energy = -6.787403775209 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999446471 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.568523D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001336 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.185399D+00 Symmetry=ag + MO Center= -6.0D-17, 6.2D-12, -1.6D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610552 5 N s 3 0.449661 5 N s + 1 -0.250532 5 N s + + Vector 3 Occ=1.000000D+00 E=-5.934525D-01 Symmetry=b1u + MO Center= -5.9D-17, 2.1D-12, 5.4D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.791390 5 N pz 9 0.333833 5 N pz + + Vector 4 Occ=1.000000D+00 E=-5.934503D-01 Symmetry=b3u + MO Center= 6.0D-17, 3.2D-14, 1.4D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.791397 5 N px 7 0.333824 5 N px + + Vector 5 Occ=1.000000D+00 E=-5.934481D-01 Symmetry=b2u + MO Center= 7.1D-18, -5.9D-12, -3.0D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.791404 5 N py 8 0.333815 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.821345D-01 Symmetry=b1u + MO Center= 2.7D-32, 1.6D-28, 1.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.102467 5 N pz 6 -0.837006 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.821469D-01 Symmetry=b3u + MO Center= -1.3D-17, 2.5D-33, -1.7D-32, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.102470 5 N px 4 -0.837000 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.821592D-01 Symmetry=b2u + MO Center= -1.7D-18, 3.8D-11, 1.6D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.102472 5 N py 5 -0.836994 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.644467D-01 Symmetry=ag + MO Center= -2.6D-17, -3.8D-11, 2.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024739 5 N s 2 -1.249786 5 N s + 10 -0.337238 5 N dxx 13 -0.337242 5 N dyy + 15 -0.337235 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.657195D+00 Symmetry=ag + MO Center= 6.6D-18, 4.7D-14, 5.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.657195D+00 Symmetry=b2g + MO Center= 5.9D-17, 2.0D-26, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.657198D+00 Symmetry=b3g + MO Center= 1.3D-22, -2.1D-12, 2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.657201D+00 Symmetry=b1g + MO Center= -5.4D-18, -3.2D-14, -9.7D-25, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.657202D+00 Symmetry=ag + MO Center= 3.2D-17, -1.2D-13, 9.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.106025D+00 Symmetry=ag + MO Center= 7.9D-19, 4.8D-13, -6.0D-19, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616365 5 N s 10 -1.261108 5 N dxx + 13 -1.261110 5 N dyy 15 -1.261106 5 N dzz + 2 1.226675 5 N s 1 -0.432546 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.559374D+01 Symmetry=ag + MO Center= 1.3D-19, 1.3D-14, -5.8D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004115 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.920160D-01 Symmetry=ag + MO Center= 2.1D-16, -6.5D-12, -3.4D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.552209 5 N s 2 0.522184 5 N s + 1 -0.237535 5 N s + + Vector 3 Occ=0.000000D+00 E= 9.216766D-02 Symmetry=b1u + MO Center= -4.7D-35, 1.5D-33, 2.7D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.659495 5 N pz 6 0.492553 5 N pz + + Vector 4 Occ=0.000000D+00 E= 9.217637D-02 Symmetry=b3u + MO Center= 9.0D-17, 1.1D-12, -1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.659486 5 N px 4 0.492563 5 N px + + Vector 5 Occ=0.000000D+00 E= 9.218509D-02 Symmetry=b2u + MO Center= -1.6D-17, 6.3D-12, -2.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.659477 5 N py 5 0.492573 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.417777D-01 Symmetry=ag + MO Center= -3.2D-16, 1.7D-12, -7.5D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.029673 5 N s 2 -1.256422 5 N s + 10 -0.365151 5 N dxx 13 -0.365153 5 N dyy + 15 -0.365149 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.692708D-01 Symmetry=b1u + MO Center= 2.5D-18, 7.7D-14, -5.1D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.041282 5 N pz 9 -0.944428 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.692809D-01 Symmetry=b3u + MO Center= 2.1D-17, 9.2D-14, 1.6D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.041278 5 N px 7 -0.944434 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.692909D-01 Symmetry=b2u + MO Center= -2.2D-18, -5.3D-13, -1.3D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.041273 5 N py 8 -0.944441 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.821629D+00 Symmetry=ag + MO Center= 1.3D-17, -1.4D-13, -5.6D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.821630D+00 Symmetry=b2g + MO Center= -2.5D-18, -2.3D-26, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.821633D+00 Symmetry=b3g + MO Center= 1.6D-26, -7.7D-14, 3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.821636D+00 Symmetry=b1g + MO Center= 1.8D-17, -1.2D-12, 9.0D-23, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.821637D+00 Symmetry=ag + MO Center= 5.2D-17, -1.5D-12, 4.4D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.193248D+00 Symmetry=ag + MO Center= -6.5D-17, 7.2D-13, 5.9D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.577921 5 N s 2 1.260173 5 N s + 10 -1.253347 5 N dxx 13 -1.253349 5 N dyy + 15 -1.253346 5 N dzz 1 -0.433226 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.951 0.951 0.951 0.951 0.951 0.951 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7537 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.047201 -3.269546 -0.777655 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.047177 -3.269526 -0.777652 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.047224 -3.269566 -0.777657 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.792 0.092 24.060 + 2 2 2 4 b3g -0.792 0.092 24.060 + 3 2 2 5 b2g -0.792 0.092 24.060 + 4 1 5 6 b3u -0.593 0.582 31.989 + 5 1 4 6 b2u -0.593 0.582 31.989 + 6 1 3 6 au -0.593 0.582 31.989 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.4 + 2 12 0 0.90E-01 0.55E-01 0.5 + 3 18 0 0.71E-01 0.94E-02 0.5 + 4 24 0 0.14E-01 0.21E-02 0.5 + 5 30 2 0.29E-02 0.40E-04 0.5 + 6 34 6 0.56E-04 0.96E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.584948617958 a.u. + = 3.7537 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.409765440 a.u. 11.1503 eV + = 3.7551 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72501 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14359 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05016 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06779 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06078 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06078 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.97153 + Occ. 2 beta ag --- Virt. 7 beta b1u 0.19889 + ---------------------------------------------------------------------------- + Root 2 b3g 0.409771394 a.u. 11.1505 eV + = 3.7551 + ---------------------------------------------------------------------------- + Transition Moments X 0.72500 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14359 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06078 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05017 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06078 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.97153 + Occ. 2 beta ag --- Virt. 8 beta b3u -0.19888 + ---------------------------------------------------------------------------- + Root 3 b2g 0.409777349 a.u. 11.1506 eV + = 3.7551 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72500 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14359 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06078 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06078 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05017 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06780 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.97153 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.19888 + ---------------------------------------------------------------------------- + Root 4 b2u 0.725058199 a.u. 19.7298 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.81746 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70661 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70748 + ---------------------------------------------------------------------------- + Root 5 au 0.725058204 a.u. 19.7298 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47193 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47183 YZ 0.00000 ZZ 0.94401 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40823 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40815 + ---------------------------------------------------------------------------- + Root 6 b3u 0.725063780 a.u. 19.7300 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.81746 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70618 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70791 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.584948617958 + Excitation energy = 0.409765439940 + Excited state energy = -54.175183178018 + + + Task times cpu: 3.5s wall: 3.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 63.2 + Time prior to 1st pass: 63.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5182109310 -5.45D+01 2.19D-02 1.10D-01 63.3 + 2.59D-03 5.27D-03 + d= 0,ls=0.0,diis 2 -54.5637082996 -4.55D-02 1.56D-03 2.40D-03 63.4 + 4.53D-03 7.67D-03 + d= 0,ls=0.0,diis 3 -54.5661132180 -2.40D-03 1.59D-03 2.67D-04 63.5 + 2.63D-03 7.80D-04 + d= 0,ls=0.0,diis 4 -54.5666081492 -4.95D-04 2.18D-04 7.12D-06 63.6 + 3.73D-04 8.46D-06 + d= 0,ls=0.0,diis 5 -54.5666153864 -7.24D-06 1.81D-05 7.27D-08 63.7 + 8.78D-06 7.34D-09 + d= 0,ls=0.0,diis 6 -54.5666154122 -2.57D-08 1.87D-06 5.20D-10 63.8 + 8.07D-07 7.56D-11 + + + Total DFT energy = -54.566615412180 + One electron energy = -74.004948475721 + Coulomb energy = 26.206286361683 + Exchange-Corr. energy = -6.767953298141 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999444163 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.567991D+01 Symmetry=ag + MO Center= 3.0D-19, -2.7D-15, -3.0D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001332 5 N s + + Vector 2 Occ=1.000000D+00 E=-1.185036D+00 Symmetry=ag + MO Center= -1.1D-33, -2.1D-30, 1.2D-33, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610048 5 N s 3 0.449222 5 N s + 1 -0.250390 5 N s + + Vector 3 Occ=1.000000D+00 E=-5.926179D-01 Symmetry=b1u + MO Center= -2.0D-17, -4.2D-13, -2.4D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.790879 5 N pz 9 0.334506 5 N pz + + Vector 4 Occ=1.000000D+00 E=-5.926156D-01 Symmetry=b3u + MO Center= 3.6D-19, 1.2D-27, 1.1D-27, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.790885 5 N px 7 0.334498 5 N px + + Vector 5 Occ=1.000000D+00 E=-5.926134D-01 Symmetry=b2u + MO Center= -3.6D-29, 1.6D-15, -7.5D-25, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.790892 5 N py 8 0.334489 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.833925D-01 Symmetry=b1u + MO Center= 5.9D-36, 1.3D-35, 7.1D-19, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.102263 5 N pz 6 -0.837490 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.834049D-01 Symmetry=b3u + MO Center= 3.1D-15, 6.9D-14, 1.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.102266 5 N px 4 -0.837483 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.834172D-01 Symmetry=b2u + MO Center= -8.8D-18, -3.0D-11, 2.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.102268 5 N py 5 -0.837477 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.653814D-01 Symmetry=ag + MO Center= -3.0D-15, 3.0D-11, 2.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024913 5 N s 2 -1.249671 5 N s + 10 -0.337396 5 N dxx 13 -0.337399 5 N dyy + 15 -0.337393 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.656727D+00 Symmetry=ag + MO Center= -2.2D-18, -7.4D-15, -1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.656727D+00 Symmetry=b2g + MO Center= 2.0D-17, -2.6D-26, -1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.656730D+00 Symmetry=b3g + MO Center= -5.7D-24, 4.2D-13, -2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.656733D+00 Symmetry=b1g + MO Center= 8.8D-18, -6.9D-14, 2.7D-24, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.656734D+00 Symmetry=ag + MO Center= 2.6D-18, -1.0D-13, 5.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.107067D+00 Symmetry=ag + MO Center= -4.3D-17, 1.8D-13, -5.9D-19, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616270 5 N s 10 -1.261061 5 N dxx + 13 -1.261063 5 N dyy 15 -1.261060 5 N dzz + 2 1.227043 5 N s 1 -0.432639 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.558814D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004114 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.912445D-01 Symmetry=ag + MO Center= 8.8D-17, 2.5D-12, -1.7D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551079 5 N s 2 0.522430 5 N s + 1 -0.237468 5 N s + + Vector 3 Occ=0.000000D+00 E= 9.340173D-02 Symmetry=b1u + MO Center= 8.0D-17, 8.7D-14, -2.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.659551 5 N pz 6 0.492492 5 N pz + + Vector 4 Occ=0.000000D+00 E= 9.341045D-02 Symmetry=b3u + MO Center= 3.6D-16, 8.7D-14, 2.4D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.659542 5 N px 4 0.492502 5 N px + + Vector 5 Occ=0.000000D+00 E= 9.341917D-02 Symmetry=b2u + MO Center= -4.3D-18, -7.3D-12, -4.9D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.659533 5 N py 5 0.492512 5 N py + + Vector 6 Occ=0.000000D+00 E= 7.432751D-01 Symmetry=ag + MO Center= 1.2D-14, -1.4D-10, -1.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.030122 5 N s 2 -1.256031 5 N s + 10 -0.365329 5 N dxx 13 -0.365331 5 N dyy + 15 -0.365327 5 N dzz + + Vector 7 Occ=0.000000D+00 E= 7.709610D-01 Symmetry=b1u + MO Center= 1.4D-17, 9.8D-15, 1.8D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.041311 5 N pz 9 -0.944389 5 N pz + + Vector 8 Occ=0.000000D+00 E= 7.709710D-01 Symmetry=b3u + MO Center= -1.2D-14, 1.6D-28, 3.4D-25, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.041307 5 N px 7 -0.944395 5 N px + + Vector 9 Occ=0.000000D+00 E= 7.709811D-01 Symmetry=b2u + MO Center= -1.5D-18, 1.5D-10, 5.4D-19, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.041302 5 N py 8 -0.944402 5 N py + + Vector 10 Occ=0.000000D+00 E= 1.822116D+00 Symmetry=ag + MO Center= 4.8D-18, -6.4D-15, -2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.822116D+00 Symmetry=b2g + MO Center= -9.4D-17, -2.5D-27, -2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.822119D+00 Symmetry=b3g + MO Center= -5.5D-24, -9.7D-14, 4.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.822122D+00 Symmetry=b1g + MO Center= 5.7D-18, -8.7D-14, -8.8D-25, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.822123D+00 Symmetry=ag + MO Center= -5.5D-17, -8.9D-14, 2.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.194921D+00 Symmetry=ag + MO Center= -8.4D-18, 6.5D-13, 6.3D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.577738 5 N s 2 1.260461 5 N s + 10 -1.253293 5 N dxx 13 -1.253294 5 N dyy + 15 -1.253291 5 N dzz 1 -0.433276 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 8 9 6 10 + overlap 1.000 0.998 0.951 0.951 0.951 0.951 0.951 0.951 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.050297 -3.273187 -0.777111 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.050274 -3.273166 -0.777108 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.050321 -3.273207 -0.777114 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.791 0.093 24.072 + 2 2 2 4 b3g -0.791 0.093 24.073 + 3 2 2 5 b2g -0.791 0.093 24.073 + 4 1 5 6 b3u -0.593 0.583 32.001 + 5 1 4 6 b2u -0.593 0.583 32.001 + 6 1 3 6 au -0.593 0.583 32.001 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.20E+00 0.10+100 0.4 + 2 12 0 0.90E-01 0.55E-01 0.5 + 3 18 0 0.72E-01 0.93E-02 0.5 + 4 24 0 0.14E-01 0.21E-02 0.5 + 5 30 2 0.29E-02 0.41E-04 0.5 + 6 34 6 0.58E-04 0.99E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.566615412180 a.u. + = 3.7536 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.406089547 a.u. 11.0503 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72462 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14215 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06773 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06073 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06073 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.97141 + Occ. 2 beta ag --- Virt. 7 beta b1u -0.19958 + ---------------------------------------------------------------------------- + Root 2 b3g 0.406095492 a.u. 11.0504 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X -0.72462 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14215 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06073 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06073 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.97141 + Occ. 2 beta ag --- Virt. 8 beta b3u 0.19958 + ---------------------------------------------------------------------------- + Root 3 b2g 0.406101436 a.u. 11.0506 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72461 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14215 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06073 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06073 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06774 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.97141 + Occ. 2 beta ag --- Virt. 9 beta b2u 0.19958 + ---------------------------------------------------------------------------- + Root 4 b2u 0.725403630 a.u. 19.7392 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.81856 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70661 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70748 + ---------------------------------------------------------------------------- + Root 5 au 0.725403636 a.u. 19.7392 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.47256 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47246 YZ 0.00000 ZZ -0.94527 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40823 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40815 + ---------------------------------------------------------------------------- + Root 6 b3u 0.725409202 a.u. 19.7394 eV + = 3.7539 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.81855 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70618 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70791 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.566615412180 + Excitation energy = 0.406089547166 + Excited state energy = -54.160525865014 + + + Task times cpu: 3.4s wall: 3.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 66.6 + Time prior to 1st pass: 66.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5309171953 -5.45D+01 3.13D-02 1.17D-01 66.8 + 3.08D-03 5.75D-03 + d= 0,ls=0.0,diis 2 -54.5628912194 -3.20D-02 9.77D-03 2.79D-02 66.9 + 6.50D-03 1.85D-02 + d= 0,ls=0.0,diis 3 -54.5750798748 -1.22D-02 5.43D-04 2.67D-05 67.0 + 1.04D-03 1.24D-04 + d= 0,ls=0.0,diis 4 -54.5751495456 -6.97D-05 5.04D-05 1.49D-07 67.1 + 1.63D-04 2.94D-06 + d= 0,ls=0.0,diis 5 -54.5751507353 -1.19D-06 3.19D-06 1.97D-09 67.2 + 5.92D-07 4.13D-11 + d= 0,ls=0.0,diis 6 -54.5751507358 -5.64D-10 5.88D-08 4.67D-13 67.3 + 3.03D-08 6.20D-14 + + + Total DFT energy = -54.575150735843 + One electron energy = -73.933414252015 + Coulomb energy = 26.112291759359 + Exchange-Corr. energy = -6.754028243188 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999417812 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.443552D+01 Symmetry=ag + MO Center= -5.6D-18, 3.5D-12, 7.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999508 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.188756D-01 Symmetry=ag + MO Center= -1.6D-32, -6.9D-28, 1.7D-32, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600627 5 N s 3 0.479993 5 N s + 1 -0.253089 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.629938D-01 Symmetry=b1u + MO Center= 2.1D-17, -6.8D-10, 4.1D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784739 5 N pz 9 0.342550 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.629899D-01 Symmetry=b3u + MO Center= -7.6D-18, -3.4D-28, 1.9D-27, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.784746 5 N px 7 0.342541 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.629859D-01 Symmetry=b2u + MO Center= -3.5D-27, -1.4D-12, 2.4D-21, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784753 5 N py 8 0.342533 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.211858D-01 Symmetry=b1u + MO Center= -8.3D-18, -1.2D-09, -3.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.099790 5 N pz 6 -0.843245 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.211992D-01 Symmetry=b3u + MO Center= 1.3D-17, -5.0D-29, 1.7D-28, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099792 5 N px 4 -0.843239 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.212127D-01 Symmetry=b2u + MO Center= 1.4D-27, -2.1D-12, -4.2D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099795 5 N py 5 -0.843233 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.117256D-01 Symmetry=ag + MO Center= -4.4D-32, 5.9D-28, 3.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984826 5 N s 2 -1.282414 5 N s + 10 -0.310731 5 N dxx 13 -0.310734 5 N dyy + 15 -0.310727 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.423280D+00 Symmetry=ag + MO Center= -1.5D-34, -1.8D-29, -1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707103 5 N dxx + 13 -0.258819 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.423280D+00 Symmetry=b2g + MO Center= -1.2D-17, -5.5D-28, 4.1D-29, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.423283D+00 Symmetry=b3g + MO Center= -8.4D-20, 1.9D-09, -3.3D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.423286D+00 Symmetry=b1g + MO Center= 5.8D-29, 4.4D-28, 1.5D-34, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.423287D+00 Symmetry=ag + MO Center= 2.1D-28, 1.1D-27, 5.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707111 5 N dxx + 15 -0.258819 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.754128D+00 Symmetry=ag + MO Center= -4.6D-32, -2.2D-28, -2.5D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.656657 5 N s 10 -1.267980 5 N dxx + 13 -1.267982 5 N dyy 15 -1.267979 5 N dzz + 2 1.197550 5 N s 1 -0.434074 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.437063D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001337 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.079300D-01 Symmetry=ag + MO Center= -6.8D-16, 2.2D-09, 9.8D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.557493 5 N s 2 0.532341 5 N s + 1 -0.244563 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.624530D-02 Symmetry=b1u + MO Center= 4.7D-32, -4.2D-32, -8.5D-16, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.660445 5 N pz 9 0.491505 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.623867D-02 Symmetry=b3u + MO Center= 5.5D-16, -6.6D-10, 5.7D-17, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.660454 5 N px 7 0.491496 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.623205D-02 Symmetry=b2u + MO Center= -1.9D-20, -2.5D-09, -1.2D-25, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.660463 5 N py 8 0.491486 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.353629D-01 Symmetry=b1u + MO Center= -4.0D-31, 2.2D-33, -1.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.041778 5 N pz 6 -0.943764 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.353751D-01 Symmetry=b3u + MO Center= 6.4D-16, -3.2D-10, 8.4D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.041782 5 N px 4 -0.943758 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.353874D-01 Symmetry=b2u + MO Center= -8.6D-22, 2.5D-10, 4.2D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.041787 5 N py 5 -0.943752 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.042613D-01 Symmetry=ag + MO Center= -6.9D-16, -1.2D-24, -2.6D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994140 5 N s 2 -1.283857 5 N s + 10 -0.336277 5 N dxx 13 -0.336279 5 N dyy + 15 -0.336274 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.571321D+00 Symmetry=ag + MO Center= -4.0D-17, -1.3D-25, -1.4D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.571321D+00 Symmetry=b2g + MO Center= 8.7D-28, -7.5D-28, -6.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.571325D+00 Symmetry=b3g + MO Center= -3.1D-27, -1.3D-37, -1.6D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.571328D+00 Symmetry=b1g + MO Center= -1.3D-18, 9.7D-10, -1.1D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.571329D+00 Symmetry=ag + MO Center= -3.8D-17, -4.6D-26, 5.6D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.892033D+00 Symmetry=ag + MO Center= 2.6D-16, -1.3D-25, -5.2D-31, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620804 5 N s 10 -1.261443 5 N dxx + 13 -1.261445 5 N dyy 15 -1.261442 5 N dzz + 2 1.227924 5 N s 1 -0.434622 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.990 0.990 0.990 0.990 0.990 0.990 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7521 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.104604 -3.330083 -0.774520 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.104579 -3.330062 -0.774517 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.104628 -3.330105 -0.774523 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.608 -0.096 13.924 + 2 2 2 4 b3g -0.608 -0.096 13.924 + 3 2 2 5 b2g -0.608 -0.096 13.924 + 4 1 5 6 b3u -0.363 0.421 21.338 + 5 1 4 6 b2u -0.363 0.421 21.339 + 6 1 3 6 au -0.363 0.421 21.339 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.47E-01 0.71E-01 0.5 + 3 18 0 0.30E-02 0.19E-02 0.5 + 4 24 2 0.35E-03 0.83E-05 0.5 + 5 28 6 0.83E-04 0.37E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.575150735843 a.u. + = 3.7521 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.418468559 a.u. 11.3871 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72462 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14648 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05498 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06796 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06093 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06093 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99014 + ---------------------------------------------------------------------------- + Root 2 b3g 0.418474272 a.u. 11.3873 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X -0.72462 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14649 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06093 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05498 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06093 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99014 + ---------------------------------------------------------------------------- + Root 3 b2g 0.418479985 a.u. 11.3874 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72461 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14649 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06093 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06093 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05499 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06796 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99014 + ---------------------------------------------------------------------------- + Root 4 b2u 0.678234719 a.u. 18.4557 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.83149 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70672 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70740 + ---------------------------------------------------------------------------- + Root 5 au 0.678234722 a.u. 18.4557 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48015 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47984 YZ 0.00000 ZZ 0.96019 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81646 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40833 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40807 + ---------------------------------------------------------------------------- + Root 6 b3u 0.678239647 a.u. 18.4558 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.83148 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70637 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70775 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.575150735843 + Excitation energy = 0.418468559199 + Excited state energy = -54.156682176644 + + + Task times cpu: 3.2s wall: 3.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 69.9 + Time prior to 1st pass: 69.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4826034003 -5.45D+01 2.68D-02 1.13D-01 70.0 + 2.63D-03 3.26D-03 + d= 0,ls=0.0,diis 2 -54.5224914313 -3.99D-02 5.10D-03 1.01D-02 70.0 + 5.97D-03 1.38D-02 + d= 0,ls=0.0,diis 3 -54.5279707306 -5.48D-03 8.98D-04 7.71D-05 70.1 + 1.87D-03 3.63D-04 + d= 0,ls=0.0,diis 4 -54.5281739244 -2.03D-04 1.19D-04 1.73D-06 70.2 + 1.86D-04 2.72D-06 + d= 0,ls=0.0,diis 5 -54.5281759701 -2.05D-06 9.00D-06 1.47D-08 70.3 + 1.15D-06 4.15D-10 + d= 0,ls=0.0,diis 6 -54.5281759746 -4.46D-09 1.70D-07 4.30D-12 70.4 + 5.24D-08 1.03D-12 + + + Total DFT energy = -54.528175974565 + One electron energy = -73.946935025520 + Coulomb energy = 26.131971480927 + Exchange-Corr. energy = -6.713212429971 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999425415 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.495325D+01 Symmetry=ag + MO Center= -3.3D-18, -3.0D-13, 3.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000304 5 N s + + Vector 2 Occ=1.000000D+00 E=-9.521570D-01 Symmetry=ag + MO Center= -3.2D-16, -9.4D-10, 3.8D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607044 5 N s 3 0.472445 5 N s + 1 -0.253012 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.425225D-01 Symmetry=b1u + MO Center= 2.1D-17, -6.0D-10, -2.4D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.786371 5 N pz 9 0.340419 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.425193D-01 Symmetry=b3u + MO Center= 2.3D-16, -6.7D-10, 1.5D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.786378 5 N px 7 0.340410 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.425162D-01 Symmetry=b2u + MO Center= 4.7D-18, 1.2D-10, -1.6D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.786385 5 N py 8 0.340401 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.916350D-01 Symmetry=b1u + MO Center= 3.1D-18, -7.2D-10, 3.0D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.100451 5 N pz 6 -0.841724 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.916478D-01 Symmetry=b3u + MO Center= 9.8D-17, 3.4D-26, 4.6D-27, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.100454 5 N px 4 -0.841717 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.916606D-01 Symmetry=b2u + MO Center= -4.7D-27, 1.6D-10, 6.8D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.100457 5 N py 5 -0.841711 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.833310D-01 Symmetry=ag + MO Center= 3.8D-18, -1.7D-09, -3.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.003882 5 N s 2 -1.267368 5 N s + 10 -0.323770 5 N dxx 13 -0.323773 5 N dyy + 15 -0.323766 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.542236D+00 Symmetry=ag + MO Center= -1.7D-18, 1.6D-10, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707103 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.542236D+00 Symmetry=b2g + MO Center= -2.4D-17, 1.3D-26, -1.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.542239D+00 Symmetry=b3g + MO Center= 2.0D-20, 1.3D-09, 1.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.542242D+00 Symmetry=b1g + MO Center= -4.3D-18, 6.7D-10, 8.3D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.542243D+00 Symmetry=ag + MO Center= -2.4D-19, 2.2D-09, -6.2D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.908864D+00 Symmetry=ag + MO Center= -2.4D-18, 6.1D-11, -2.0D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.635749 5 N s 10 -1.264706 5 N dxx + 13 -1.264708 5 N dyy 15 -1.264704 5 N dzz + 2 1.210271 5 N s 1 -0.432888 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.487984D+01 Symmetry=ag + MO Center= 1.1D-18, -3.3D-14, -1.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002373 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.706557D-01 Symmetry=ag + MO Center= 1.7D-33, 5.3D-28, -1.9D-33, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.574597 5 N s 2 0.522549 5 N s + 1 -0.242712 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.652452D-03 Symmetry=b1u + MO Center= 1.8D-34, -1.5D-34, -1.8D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.580416 5 N pz 6 0.575694 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.644859D-03 Symmetry=b3u + MO Center= -9.0D-16, -9.1D-10, -2.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.580406 5 N px 4 0.575704 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.637266D-03 Symmetry=b2u + MO Center= -3.9D-20, 5.5D-13, -4.3D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.580396 5 N py 5 0.575714 5 N py + + Vector 6 Occ=0.000000D+00 E= 6.184835D-01 Symmetry=b1u + MO Center= -4.4D-19, 2.3D-11, 5.6D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997725 5 N pz 9 -0.994985 5 N pz + + Vector 7 Occ=0.000000D+00 E= 6.184946D-01 Symmetry=b3u + MO Center= -5.2D-14, 2.3D-11, -2.6D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.997719 5 N px 7 -0.994991 5 N px + + Vector 8 Occ=0.000000D+00 E= 6.185057D-01 Symmetry=b2u + MO Center= 2.2D-21, -5.1D-13, -1.3D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997713 5 N py 8 -0.994997 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.547582D-01 Symmetry=ag + MO Center= 5.2D-14, 1.8D-28, -5.6D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.009163 5 N s 2 -1.273073 5 N s + 10 -0.351634 5 N dxx 13 -0.351636 5 N dyy + 15 -0.351632 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.691991D+00 Symmetry=ag + MO Center= -6.2D-17, -1.4D-25, 1.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258818 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.691992D+00 Symmetry=b2g + MO Center= 4.4D-19, 1.0D-28, 2.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.691995D+00 Symmetry=b3g + MO Center= -1.8D-21, -2.3D-11, 2.1D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.691998D+00 Symmetry=b1g + MO Center= 4.7D-19, 8.8D-10, -4.7D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.691999D+00 Symmetry=ag + MO Center= -1.5D-17, 1.3D-26, -1.2D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258820 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.014541D+00 Symmetry=ag + MO Center= 1.7D-16, -5.4D-29, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.596084 5 N s 10 -1.257237 5 N dxx + 13 -1.257238 5 N dyy 15 -1.257235 5 N dzz + 2 1.243247 5 N s 1 -0.433712 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.974 0.974 0.974 0.974 0.974 0.974 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7534 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.099021 -3.313066 -0.785955 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.098997 -3.313045 -0.785952 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.099045 -3.313087 -0.785958 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.671 -0.010 17.987 + 2 2 2 4 b3g -0.671 -0.010 17.987 + 3 2 2 5 b2g -0.671 -0.010 17.987 + 4 1 5 6 b3u -0.443 0.492 25.420 + 5 1 4 6 b2u -0.443 0.492 25.420 + 6 1 3 6 au -0.443 0.492 25.420 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.61E-01 0.68E-01 0.4 + 3 18 0 0.19E-01 0.59E-02 0.4 + 4 24 0 0.36E-02 0.24E-03 0.4 + 5 30 5 0.30E-03 0.38E-05 0.4 + 6 31 6 0.27E-04 0.80E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.528175974565 a.u. + = 3.7534 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.418337288 a.u. 11.3835 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.73260 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14968 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05101 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06663 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.05974 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.05974 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98484 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.11666 + ---------------------------------------------------------------------------- + Root 2 b3g 0.418343166 a.u. 11.3837 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X -0.73260 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14968 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.05974 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05102 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.05974 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98484 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.11666 + ---------------------------------------------------------------------------- + Root 3 b2g 0.418349044 a.u. 11.3839 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73260 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14968 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.05974 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.05974 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05102 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06663 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98484 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.11666 + ---------------------------------------------------------------------------- + Root 4 b2u 0.686890092 a.u. 18.6912 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.82639 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70666 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70746 + ---------------------------------------------------------------------------- + Root 5 au 0.686890096 a.u. 18.6912 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47712 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47698 YZ 0.00000 ZZ 0.95430 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40826 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40815 + ---------------------------------------------------------------------------- + Root 6 b3u 0.686895248 a.u. 18.6914 eV + = 3.7536 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.82638 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70626 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70786 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.528175974565 + Excitation energy = 0.418337288274 + Excited state energy = -54.109838686291 + + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 72.8 + Time prior to 1st pass: 72.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5497974371 -5.45D+01 3.20D-02 1.22D-01 72.9 + 3.15D-03 8.16D-03 + d= 0,ls=0.0,diis 2 -54.5813412819 -3.15D-02 1.05D-02 3.15D-02 73.0 + 6.89D-03 1.98D-02 + d= 0,ls=0.0,diis 3 -54.5949671298 -1.36D-02 6.24D-04 4.86D-05 73.1 + 8.36D-04 6.53D-05 + d= 0,ls=0.0,diis 4 -54.5950229372 -5.58D-05 2.53D-05 4.72D-08 73.2 + 1.15D-04 1.80D-06 + d= 0,ls=0.0,diis 5 -54.5950235374 -6.00D-07 1.94D-06 6.10D-10 73.3 + 6.69D-07 1.08D-10 + + + Total DFT energy = -54.595023537378 + One electron energy = -73.930980825775 + Coulomb energy = 26.109376128299 + Exchange-Corr. energy = -6.773418839902 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999418541 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.444561D+01 Symmetry=ag + MO Center= -5.7D-18, 1.7D-12, 5.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999480 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.109808D-01 Symmetry=ag + MO Center= -7.9D-16, 5.6D-11, 6.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.602919 5 N s 3 0.484653 5 N s + 1 -0.254091 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.574896D-01 Symmetry=b1u + MO Center= 2.0D-17, -9.0D-10, -4.2D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784770 5 N pz 9 0.342510 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.574856D-01 Symmetry=b3u + MO Center= 5.4D-16, -9.0D-10, -4.0D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.784777 5 N px 7 0.342501 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.574817D-01 Symmetry=b2u + MO Center= 4.0D-21, -3.4D-10, -8.9D-22, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784784 5 N py 8 0.342492 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.175819D-01 Symmetry=b1u + MO Center= 1.9D-18, -1.2D-09, 8.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.099802 5 N pz 6 -0.843216 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.175953D-01 Symmetry=b3u + MO Center= -8.9D-16, -1.2D-09, -1.7D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099805 5 N px 4 -0.843210 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.176086D-01 Symmetry=b2u + MO Center= -2.2D-20, 2.8D-10, 1.4D-20, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099808 5 N py 5 -0.843204 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.122921D-01 Symmetry=ag + MO Center= 7.9D-16, -2.8D-25, -7.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986176 5 N s 2 -1.281537 5 N s + 10 -0.311913 5 N dxx 13 -0.311917 5 N dyy + 15 -0.311910 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.435783D+00 Symmetry=ag + MO Center= 1.3D-18, -1.4D-25, 4.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707102 5 N dxx + 13 -0.258819 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.435783D+00 Symmetry=b2g + MO Center= -2.2D-17, -4.0D-27, 5.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.435787D+00 Symmetry=b3g + MO Center= -3.9D-19, 2.1D-09, -6.2D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.435790D+00 Symmetry=b1g + MO Center= 5.3D-20, 2.1D-09, -6.2D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.435790D+00 Symmetry=ag + MO Center= 4.6D-17, 1.5D-26, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707111 5 N dxx + 15 -0.258819 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.755386D+00 Symmetry=ag + MO Center= 3.1D-16, -2.6D-25, -3.1D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.653679 5 N s 10 -1.267697 5 N dxx + 13 -1.267699 5 N dyy 15 -1.267696 5 N dzz + 2 1.197337 5 N s 1 -0.433580 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.438521D+01 Symmetry=ag + MO Center= -9.2D-19, 1.8D-12, 8.7D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001041 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.168346D-01 Symmetry=ag + MO Center= -5.3D-16, 4.2D-10, 7.8D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.571908 5 N s 2 0.529942 5 N s + 1 -0.245985 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.110849D-01 Symmetry=b1u + MO Center= 1.5D-17, -1.0D-09, 1.1D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.654216 5 N pz 9 0.498355 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.110783D-01 Symmetry=b3u + MO Center= 4.3D-16, 2.4D-27, 7.4D-26, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.654225 5 N px 7 0.498345 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.110717D-01 Symmetry=b2u + MO Center= -1.2D-25, -5.7D-10, 4.5D-20, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.654234 5 N py 8 0.498335 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.080283D-01 Symmetry=b1u + MO Center= 1.7D-18, -2.9D-10, 3.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038519 5 N pz 6 0.948092 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.080404D-01 Symmetry=b3u + MO Center= -3.2D-14, -2.9D-10, -2.2D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038523 5 N px 4 0.948086 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.080526D-01 Symmetry=b2u + MO Center= -1.8D-20, 1.5D-10, 1.0D-20, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038528 5 N py 5 0.948080 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.806961D-01 Symmetry=ag + MO Center= 3.2D-14, -1.5D-25, -3.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993389 5 N s 2 -1.284916 5 N s + 10 -0.337776 5 N dxx 13 -0.337778 5 N dyy + 15 -0.337773 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.567118D+00 Symmetry=ag + MO Center= 7.2D-19, 1.4D-25, 7.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.567119D+00 Symmetry=b2g + MO Center= -1.7D-17, 1.6D-27, 2.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.567122D+00 Symmetry=b3g + MO Center= 1.3D-19, 1.3D-09, -1.1D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.567125D+00 Symmetry=b1g + MO Center= 3.1D-19, 2.9D-10, 1.2D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.567126D+00 Symmetry=ag + MO Center= -1.0D-18, 1.6D-26, -1.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.870174D+00 Symmetry=ag + MO Center= 3.0D-16, 2.5D-25, -3.2D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616703 5 N s 10 -1.261033 5 N dxx + 13 -1.261035 5 N dyy 15 -1.261032 5 N dzz + 2 1.227856 5 N s 1 -0.434408 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.989 0.989 0.989 0.989 0.989 0.989 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.111370 -3.330201 -0.781170 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.111346 -3.330179 -0.781167 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.111395 -3.330222 -0.781173 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.617 -0.111 13.762 + 2 2 2 4 b3g -0.617 -0.111 13.762 + 3 2 2 5 b2g -0.617 -0.111 13.763 + 4 1 5 6 b3u -0.357 0.418 21.091 + 5 1 4 6 b2u -0.357 0.418 21.091 + 6 1 3 6 au -0.357 0.418 21.091 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.16E+00 0.10+100 0.4 + 2 12 0 0.48E-01 0.74E-01 0.5 + 3 18 0 0.26E-02 0.20E-02 0.5 + 4 24 2 0.23E-03 0.44E-05 0.5 + 5 28 6 0.79E-04 0.16E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.595023537378 a.u. + = 3.7525 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.430004597 a.u. 11.7010 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73322 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15412 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05485 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06577 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05897 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05897 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99060 + ---------------------------------------------------------------------------- + Root 2 b3g 0.430010332 a.u. 11.7012 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X -0.73322 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15412 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.05897 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05486 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.05897 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99060 + ---------------------------------------------------------------------------- + Root 3 b2g 0.430016067 a.u. 11.7013 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.73322 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15412 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.05897 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.05897 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05486 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06577 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99060 + ---------------------------------------------------------------------------- + Root 4 b2u 0.670933287 a.u. 18.2570 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83040 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70669 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70745 + ---------------------------------------------------------------------------- + Root 5 au 0.670933290 a.u. 18.2570 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.47953 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47921 YZ 0.00000 ZZ -0.95893 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40834 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40807 + ---------------------------------------------------------------------------- + Root 6 b3u 0.670938177 a.u. 18.2572 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83039 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70631 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70783 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.595023537378 + Excitation energy = 0.430004597350 + Excited state energy = -54.165018940028 + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 75.6 + Time prior to 1st pass: 75.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.6666780012 -5.47D+01 3.11D-02 1.15D-01 75.7 + 2.97D-03 5.78D-03 + d= 0,ls=0.0,diis 2 -54.6981382673 -3.15D-02 9.71D-03 2.78D-02 75.8 + 6.50D-03 1.87D-02 + d= 0,ls=0.0,diis 3 -54.7102748289 -1.21D-02 5.07D-04 2.25D-05 75.9 + 1.03D-03 1.23D-04 + d= 0,ls=0.0,diis 4 -54.7103406709 -6.58D-05 5.14D-05 1.69D-07 76.0 + 1.44D-04 2.46D-06 + d= 0,ls=0.0,diis 5 -54.7103416548 -9.84D-07 2.50D-06 9.01D-10 76.1 + 9.71D-07 2.43D-10 + + + Total DFT energy = -54.710341654753 + One electron energy = -73.925607734796 + Coulomb energy = 26.103155034306 + Exchange-Corr. energy = -6.887888954264 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999415321 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.445815D+01 Symmetry=ag + MO Center= -5.3D-18, 2.0D-12, 4.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999581 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.377580D-01 Symmetry=ag + MO Center= -6.4D-16, -1.9D-11, 5.1D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600808 5 N s 3 0.481859 5 N s + 1 -0.253252 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.816438D-01 Symmetry=b1u + MO Center= -1.9D-17, -9.9D-10, -5.7D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784147 5 N pz 9 0.343323 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.816399D-01 Symmetry=b3u + MO Center= 5.1D-16, 2.3D-28, -5.9D-27, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.784153 5 N px 7 0.343314 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.816359D-01 Symmetry=b2u + MO Center= -2.1D-17, -1.1D-09, -4.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784160 5 N py 8 0.343305 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.016904D-01 Symmetry=b1u + MO Center= 5.7D-33, -4.8D-26, -1.5D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.099549 5 N pz 6 -0.843796 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.017039D-01 Symmetry=b3u + MO Center= 1.4D-16, -8.0D-32, 8.6D-33, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099552 5 N px 4 -0.843790 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.017173D-01 Symmetry=b2u + MO Center= -2.4D-26, 3.1D-10, 1.4D-25, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099554 5 N py 5 -0.843784 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.905056D-01 Symmetry=ag + MO Center= 1.5D-31, -3.5D-09, -1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984589 5 N s 2 -1.282695 5 N s + 10 -0.310710 5 N dxx 13 -0.310713 5 N dyy + 15 -0.310706 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.405537D+00 Symmetry=ag + MO Center= 1.3D-33, 2.9D-10, 1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707102 5 N dxx + 13 -0.258820 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.405538D+00 Symmetry=b2g + MO Center= 1.9D-17, 1.2D-28, -5.5D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.405541D+00 Symmetry=b3g + MO Center= -2.2D-20, 9.9D-10, 4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.405544D+00 Symmetry=b1g + MO Center= 2.1D-17, 6.3D-28, 7.1D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.405544D+00 Symmetry=ag + MO Center= 1.9D-27, 4.0D-09, 4.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965922 5 N dyy 10 -0.707112 5 N dxx + 15 -0.258819 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.733696D+00 Symmetry=ag + MO Center= 1.4D-31, 7.4D-11, 1.9D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.656398 5 N s 10 -1.267988 5 N dxx + 13 -1.267990 5 N dyy 15 -1.267986 5 N dzz + 2 1.197160 5 N s 1 -0.433801 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.439512D+01 Symmetry=ag + MO Center= -4.8D-18, 2.4D-12, 4.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001361 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.334831D-01 Symmetry=ag + MO Center= -5.5D-16, 3.7D-10, 9.6D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561608 5 N s 2 0.531053 5 N s + 1 -0.244732 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.224729D-01 Symmetry=b1u + MO Center= 2.7D-32, -6.2D-32, -8.6D-16, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.657342 5 N pz 9 0.494925 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.224662D-01 Symmetry=b3u + MO Center= 4.3D-16, -4.6D-32, -1.4D-32, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657350 5 N px 7 0.494915 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.224596D-01 Symmetry=b2u + MO Center= 7.6D-26, -5.9D-10, -4.1D-26, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.657359 5 N py 8 0.494905 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.073148D-01 Symmetry=b1u + MO Center= 1.2D-33, -2.4D-33, -1.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.040157 5 N pz 6 0.945928 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.073271D-01 Symmetry=b3u + MO Center= 3.8D-15, -3.7D-10, -1.0D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.040162 5 N px 4 0.945922 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.073394D-01 Symmetry=b2u + MO Center= 7.8D-22, 2.1D-10, 4.9D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.040167 5 N py 5 0.945916 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.744776D-01 Symmetry=ag + MO Center= -3.9D-15, 9.1D-26, 3.0D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993815 5 N s 2 -1.284273 5 N s + 10 -0.336709 5 N dxx 13 -0.336711 5 N dyy + 15 -0.336706 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.546742D+00 Symmetry=ag + MO Center= 3.5D-19, 3.4D-26, -7.9D-32, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707106 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.546742D+00 Symmetry=b2g + MO Center= 1.6D-29, -5.6D-29, 1.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.546746D+00 Symmetry=b3g + MO Center= 4.1D-28, -4.5D-25, 6.4D-29, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.546749D+00 Symmetry=b1g + MO Center= -2.9D-19, 3.7D-10, 2.0D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.546750D+00 Symmetry=ag + MO Center= 2.4D-18, -3.4D-26, -5.5D-29, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.864471D+00 Symmetry=ag + MO Center= 2.0D-16, 1.5D-25, -3.7D-32, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619783 5 N s 10 -1.261327 5 N dxx + 13 -1.261329 5 N dyy 15 -1.261325 5 N dzz + 2 1.228047 5 N s 1 -0.434445 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.990 0.990 0.990 0.990 0.990 0.990 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.111404 -3.334690 -0.776714 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.111380 -3.334669 -0.776711 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.111429 -3.334711 -0.776717 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.633 -0.122 13.905 + 2 2 2 4 b3g -0.633 -0.122 13.905 + 3 2 2 5 b2g -0.633 -0.122 13.906 + 4 1 5 6 b3u -0.382 0.402 21.315 + 5 1 4 6 b2u -0.382 0.402 21.316 + 6 1 3 6 au -0.382 0.402 21.316 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.45E-01 0.71E-01 0.5 + 3 18 0 0.29E-02 0.17E-02 0.5 + 4 24 2 0.34E-03 0.77E-05 0.5 + 5 28 6 0.80E-04 0.31E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.710341654753 a.u. + = 3.7523 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.418077871 a.u. 11.3765 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72619 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14698 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05602 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06758 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06059 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06059 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98985 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.05030 + ---------------------------------------------------------------------------- + Root 2 b3g 0.418083531 a.u. 11.3766 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X -0.72619 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14698 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06059 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05603 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06059 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98985 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.05030 + ---------------------------------------------------------------------------- + Root 3 b2g 0.418089191 a.u. 11.3768 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72618 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14698 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06059 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06059 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05603 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06758 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98985 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.05030 + ---------------------------------------------------------------------------- + Root 4 b2u 0.677272971 a.u. 18.4295 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83202 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70672 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70741 + ---------------------------------------------------------------------------- + Root 5 au 0.677272974 a.u. 18.4295 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48045 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48015 YZ 0.00000 ZZ -0.96080 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40833 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40808 + ---------------------------------------------------------------------------- + Root 6 b3u 0.677277901 a.u. 18.4297 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83201 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70638 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70775 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.710341654753 + Excitation energy = 0.418077871001 + Excited state energy = -54.292263783752 + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 78.4 + Time prior to 1st pass: 78.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5287958117 -5.45D+01 3.13D-02 1.16D-01 78.5 + 3.07D-03 5.73D-03 + d= 0,ls=0.0,diis 2 -54.5607041287 -3.19D-02 9.76D-03 2.78D-02 78.6 + 6.50D-03 1.85D-02 + d= 0,ls=0.0,diis 3 -54.5728784703 -1.22D-02 5.46D-04 2.70D-05 78.7 + 1.04D-03 1.25D-04 + d= 0,ls=0.0,diis 4 -54.5729489685 -7.05D-05 5.11D-05 1.53D-07 78.8 + 1.65D-04 2.99D-06 + d= 0,ls=0.0,diis 5 -54.5729501830 -1.21D-06 3.22D-06 2.01D-09 78.9 + 5.92D-07 4.19D-11 + d= 0,ls=0.0,diis 6 -54.5729501836 -5.75D-10 5.98D-08 4.86D-13 79.1 + 3.05D-08 5.97D-14 + + + Total DFT energy = -54.572950183551 + One electron energy = -73.932503219879 + Coulomb energy = 26.111205300696 + Exchange-Corr. energy = -6.751652264369 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999417505 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.443529D+01 Symmetry=ag + MO Center= -5.5D-18, -1.2D-12, 6.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999509 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.185498D-01 Symmetry=ag + MO Center= -4.7D-16, -2.1D-09, 5.7D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600605 5 N s 3 0.480056 5 N s + 1 -0.253089 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.626721D-01 Symmetry=b1u + MO Center= -1.2D-17, -1.1D-09, -3.9D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784670 5 N pz 9 0.342640 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.626682D-01 Symmetry=b3u + MO Center= 5.6D-16, -1.1D-09, 6.1D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.784677 5 N px 7 0.342631 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.626642D-01 Symmetry=b2u + MO Center= -5.3D-21, 1.8D-09, -5.5D-22, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784684 5 N py 8 0.342622 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.213838D-01 Symmetry=b1u + MO Center= 1.0D-31, -2.8D-26, -2.1D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.099762 5 N pz 6 -0.843309 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.213973D-01 Symmetry=b3u + MO Center= 4.4D-15, -1.2D-09, 2.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099764 5 N px 4 -0.843303 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.214107D-01 Symmetry=b2u + MO Center= 8.7D-21, 2.3D-10, 4.0D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099767 5 N py 5 -0.843297 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.119490D-01 Symmetry=ag + MO Center= -4.5D-15, -9.5D-25, 7.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984858 5 N s 2 -1.282398 5 N s + 10 -0.310765 5 N dxx 13 -0.310768 5 N dyy + 15 -0.310761 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.423618D+00 Symmetry=ag + MO Center= -1.3D-16, 7.4D-27, -4.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707103 5 N dxx + 13 -0.258819 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.423618D+00 Symmetry=b2g + MO Center= 1.2D-17, 5.5D-38, -8.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.423621D+00 Symmetry=b3g + MO Center= 2.1D-27, 1.1D-09, 4.8D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.423624D+00 Symmetry=b1g + MO Center= -1.8D-18, 2.3D-09, -2.5D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.423625D+00 Symmetry=ag + MO Center= -4.6D-17, -7.9D-26, -4.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707111 5 N dxx + 15 -0.258819 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.754424D+00 Symmetry=ag + MO Center= 2.2D-16, 7.6D-26, 2.0D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.656600 5 N s 10 -1.267972 5 N dxx + 13 -1.267974 5 N dyy 15 -1.267970 5 N dzz + 2 1.197580 5 N s 1 -0.434071 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.437041D+01 Symmetry=ag + MO Center= -4.7D-18, -1.1D-13, 5.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001338 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.079706D-01 Symmetry=ag + MO Center= 3.2D-32, -2.9D-27, -3.5D-32, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.557546 5 N s 2 0.532216 5 N s + 1 -0.244542 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.628590D-02 Symmetry=b1u + MO Center= 5.0D-18, -1.1D-09, 5.6D-17, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.660344 5 N pz 9 0.491617 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.627927D-02 Symmetry=b3u + MO Center= -1.6D-16, -1.1D-09, -2.3D-18, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.660353 5 N px 7 0.491607 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.627265D-02 Symmetry=b2u + MO Center= -1.7D-20, 7.7D-13, 3.7D-21, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.660361 5 N py 8 0.491598 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.354025D-01 Symmetry=b1u + MO Center= -7.8D-19, -3.0D-10, 4.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.041725 5 N pz 6 -0.943835 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.354148D-01 Symmetry=b3u + MO Center= -2.0D-15, -3.0D-10, 4.4D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.041729 5 N px 4 -0.943829 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.354270D-01 Symmetry=b2u + MO Center= -3.9D-21, -6.6D-13, 2.6D-21, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.041734 5 N py 5 -0.943822 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.042133D-01 Symmetry=ag + MO Center= 1.9D-15, -1.7D-27, -4.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994132 5 N s 2 -1.283869 5 N s + 10 -0.336296 5 N dxx 13 -0.336299 5 N dyy + 15 -0.336294 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.571190D+00 Symmetry=ag + MO Center= 7.4D-19, 1.4D-28, -1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.571190D+00 Symmetry=b2g + MO Center= -4.2D-18, 1.1D-38, -2.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.571194D+00 Symmetry=b3g + MO Center= 2.1D-29, 1.4D-09, 2.4D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.571197D+00 Symmetry=b1g + MO Center= 1.4D-20, 1.4D-09, -1.1D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.571198D+00 Symmetry=ag + MO Center= 4.1D-17, 1.1D-26, -2.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.892037D+00 Symmetry=ag + MO Center= 2.7D-16, 6.3D-29, -2.9D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620795 5 N s 10 -1.261438 5 N dxx + 13 -1.261440 5 N dyy 15 -1.261436 5 N dzz + 2 1.227966 5 N s 1 -0.434631 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.990 0.990 0.990 0.990 0.990 0.990 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7522 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.105196 -3.330592 -0.774604 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.105172 -3.330571 -0.774601 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.105220 -3.330613 -0.774607 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.608 -0.096 13.924 + 2 2 2 4 b3g -0.608 -0.096 13.924 + 3 2 2 5 b2g -0.608 -0.096 13.924 + 4 1 5 6 b3u -0.363 0.421 21.335 + 5 1 4 6 b2u -0.363 0.421 21.335 + 6 1 3 6 au -0.363 0.421 21.335 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.47E-01 0.71E-01 0.5 + 3 18 0 0.30E-02 0.19E-02 0.5 + 4 24 2 0.35E-03 0.84E-05 0.5 + 5 28 6 0.84E-04 0.38E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.572950183551 a.u. + = 3.7522 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.418000919 a.u. 11.3744 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72458 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14630 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05499 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06802 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06098 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06098 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99013 + ---------------------------------------------------------------------------- + Root 2 b3g 0.418006629 a.u. 11.3745 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X -0.72458 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14631 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06098 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05500 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06098 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99013 + ---------------------------------------------------------------------------- + Root 3 b2g 0.418012340 a.u. 11.3747 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72457 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14631 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06098 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06098 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05500 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06802 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99013 + ---------------------------------------------------------------------------- + Root 4 b2u 0.678102125 a.u. 18.4521 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83162 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70672 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70740 + ---------------------------------------------------------------------------- + Root 5 au 0.678102127 a.u. 18.4521 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48023 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47992 YZ 0.00000 ZZ -0.96034 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81646 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40833 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40807 + ---------------------------------------------------------------------------- + Root 6 b3u 0.678107051 a.u. 18.4522 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.83162 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70637 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70775 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.572950183551 + Excitation energy = 0.418000918733 + Excited state energy = -54.154949264818 + + + Task times cpu: 3.2s wall: 3.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 81.5 + Time prior to 1st pass: 81.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5287034180 -5.45D+01 3.20D-02 1.20D-01 81.7 + 3.09D-03 5.70D-03 + d= 0,ls=0.0,diis 2 -54.5634884476 -3.48D-02 9.31D-03 2.55D-02 81.9 + 7.00D-03 2.01D-02 + d= 0,ls=0.0,diis 3 -54.5761905435 -1.27D-02 3.43D-04 1.14D-05 82.1 + 8.22D-04 8.70D-05 + d= 0,ls=0.0,diis 4 -54.5762295102 -3.90D-05 4.65D-05 2.42D-07 82.3 + 6.20D-05 7.78D-07 + d= 0,ls=0.0,diis 5 -54.5762298231 -3.13D-07 2.38D-06 1.19D-09 82.4 + 1.29D-06 9.97D-10 + + + Total DFT energy = -54.576229823111 + One electron energy = -73.945601879384 + Coulomb energy = 26.128825795617 + Exchange-Corr. energy = -6.759453739343 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999434385 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.441644D+01 Symmetry=ag + MO Center= -7.5D-18, 2.8D-14, 8.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999672 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.116295D-01 Symmetry=ag + MO Center= -4.2D-16, -5.4D-10, 7.3D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605612 5 N s 3 0.471459 5 N s + 1 -0.253007 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.534320D-01 Symmetry=b1u + MO Center= 5.2D-17, -3.9D-10, -7.5D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.788299 5 N pz 9 0.337896 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.534281D-01 Symmetry=b3u + MO Center= 4.5D-16, -3.6D-10, -4.7D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.788305 5 N px 7 0.337887 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.534241D-01 Symmetry=b2u + MO Center= 8.9D-18, -1.6D-11, -1.6D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.788312 5 N py 8 0.337878 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.336744D-01 Symmetry=b1u + MO Center= 1.2D-17, -4.7D-10, -1.7D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.101229 5 N pz 6 -0.839919 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.336878D-01 Symmetry=b3u + MO Center= 1.6D-14, -4.7D-10, 1.1D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.101231 5 N px 4 -0.839912 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.337012D-01 Symmetry=b2u + MO Center= 1.6D-20, 1.0D-10, -9.0D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.101234 5 N py 5 -0.839906 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.262074D-01 Symmetry=ag + MO Center= -1.7D-14, -1.3D-09, 1.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.983842 5 N s 2 -1.282057 5 N s + 10 -0.308464 5 N dxx 13 -0.308467 5 N dyy + 15 -0.308460 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.426813D+00 Symmetry=ag + MO Center= -7.6D-17, 1.1D-10, 7.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707106 5 N dxx + 13 -0.258813 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.426813D+00 Symmetry=b2g + MO Center= -6.4D-17, -6.8D-28, 4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.426816D+00 Symmetry=b3g + MO Center= 7.2D-21, 8.5D-10, 1.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.426819D+00 Symmetry=b1g + MO Center= -8.7D-18, 8.3D-10, 3.4D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.426820D+00 Symmetry=ag + MO Center= 2.0D-18, 1.6D-09, -2.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707107 5 N dxx + 15 -0.258825 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.758555D+00 Symmetry=ag + MO Center= 2.6D-16, 2.9D-11, -2.5D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.660279 5 N s 10 -1.268526 5 N dxx + 13 -1.268528 5 N dyy 15 -1.268524 5 N dzz + 2 1.195422 5 N s 1 -0.433775 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.436529D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001419 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.070394D-01 Symmetry=ag + MO Center= -7.1D-16, 1.0D-09, 8.0D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589189 5 N s 2 0.515002 5 N s + 1 -0.244365 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.044350D-01 Symmetry=b1u + MO Center= -1.3D-16, 6.3D-10, 1.0D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.637154 5 N pz 9 0.516850 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.044282D-01 Symmetry=b3u + MO Center= -7.7D-16, 6.2D-10, 1.6D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.637164 5 N px 7 0.516840 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.044214D-01 Symmetry=b2u + MO Center= -1.8D-16, -2.0D-09, 8.9D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637173 5 N py 8 0.516829 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.193942D-01 Symmetry=b1u + MO Center= -7.0D-31, -2.6D-26, -8.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.029439 5 N pz 6 0.959642 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.194062D-01 Symmetry=b3u + MO Center= -4.3D-14, 8.8D-11, 1.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.029444 5 N px 4 0.959636 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.194182D-01 Symmetry=b2u + MO Center= 7.0D-21, 1.4D-11, -1.2D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.029449 5 N py 5 0.959629 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.701058D-01 Symmetry=ag + MO Center= 4.4D-14, 3.3D-09, -1.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994963 5 N s 2 -1.284509 5 N s + 10 -0.343491 5 N dxx 13 -0.343493 5 N dyy + 15 -0.343489 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.571288D+00 Symmetry=ag + MO Center= 1.4D-17, -1.7D-10, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707103 5 N dxx + 13 -0.258819 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.571289D+00 Symmetry=b2g + MO Center= 1.3D-16, -4.0D-26, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.571292D+00 Symmetry=b3g + MO Center= -4.1D-20, -6.3D-10, -8.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.571295D+00 Symmetry=b1g + MO Center= 1.8D-16, -7.1D-10, 3.3D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.571296D+00 Symmetry=ag + MO Center= 1.9D-17, -2.3D-09, -1.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707111 5 N dxx + 15 -0.258819 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.889703D+00 Symmetry=ag + MO Center= 1.7D-17, 1.8D-10, -1.6D-19, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.608532 5 N s 10 -1.259479 5 N dxx + 13 -1.259481 5 N dyy 15 -1.259477 5 N dzz + 2 1.234618 5 N s 1 -0.434429 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.986 0.986 0.986 0.986 0.986 0.986 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7542 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.095769 -3.300221 -0.795548 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.095745 -3.300201 -0.795545 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.095793 -3.300242 -0.795551 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.607 -0.104 13.677 + 2 2 2 4 b3g -0.607 -0.104 13.677 + 3 2 2 5 b2g -0.607 -0.104 13.677 + 4 1 5 6 b3u -0.353 0.434 21.418 + 5 1 4 6 b2u -0.353 0.434 21.418 + 6 1 3 6 au -0.353 0.434 21.418 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.16E+00 0.10+100 0.5 + 2 12 0 0.40E-01 0.71E-01 0.6 + 3 18 0 0.21E-02 0.12E-02 0.6 + 4 24 2 0.17E-03 0.37E-05 0.6 + 5 28 6 0.68E-04 0.11E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.576229823111 a.u. + = 3.7542 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.431202171 a.u. 11.7336 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73740 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15632 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05375 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06729 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06034 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06034 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99010 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.05100 + ---------------------------------------------------------------------------- + Root 2 b3g 0.431208135 a.u. 11.7338 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.73740 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15632 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06034 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05375 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06034 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99010 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.05101 + ---------------------------------------------------------------------------- + Root 3 b2g 0.431214100 a.u. 11.7339 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73740 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15632 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06034 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06034 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05376 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06730 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99010 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.05101 + ---------------------------------------------------------------------------- + Root 4 b2u 0.684275291 a.u. 18.6201 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.82436 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70673 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70743 + ---------------------------------------------------------------------------- + Root 5 au 0.684275294 a.u. 18.6201 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47604 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47572 YZ 0.00000 ZZ 0.95196 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40835 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40808 + ---------------------------------------------------------------------------- + Root 6 b3u 0.684280249 a.u. 18.6202 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.82435 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70638 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70779 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.576229823111 + Excitation energy = 0.431202170774 + Excited state energy = -54.145027652336 + + + Task times cpu: 3.6s wall: 3.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 85.2 + Time prior to 1st pass: 85.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5296283434 -5.45D+01 3.17D-02 1.20D-01 85.4 + 3.55D-03 6.34D-03 + d= 0,ls=0.0,diis 2 -54.5651637741 -3.55D-02 9.05D-03 2.43D-02 85.5 + 6.99D-03 1.98D-02 + d= 0,ls=0.0,diis 3 -54.5771552577 -1.20D-02 3.85D-04 1.62D-05 85.7 + 7.35D-04 6.77D-05 + d= 0,ls=0.0,diis 4 -54.5771897819 -3.45D-05 3.48D-05 1.34D-07 85.9 + 5.33D-05 6.06D-07 + d= 0,ls=0.0,diis 5 -54.5771899942 -2.12D-07 1.65D-06 5.28D-10 86.1 + 9.64D-07 4.58D-10 + + + Total DFT energy = -54.577189994154 + One electron energy = -73.943981729436 + Coulomb energy = 26.127196751555 + Exchange-Corr. energy = -6.760405016273 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999434590 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.444377D+01 Symmetry=ag + MO Center= -7.3D-18, 1.0D-12, 8.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999768 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.176490D-01 Symmetry=ag + MO Center= -6.6D-16, 2.3D-10, 4.4D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606059 5 N s 3 0.470868 5 N s + 1 -0.252938 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.565624D-01 Symmetry=b1u + MO Center= 1.9D-17, -2.4D-10, -4.5D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.788313 5 N pz 9 0.337877 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.565584D-01 Symmetry=b3u + MO Center= 7.4D-16, -2.7D-10, -3.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.788320 5 N px 7 0.337868 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.565545D-01 Symmetry=b2u + MO Center= 5.4D-17, -7.1D-10, -5.0D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.788326 5 N py 8 0.337860 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.378372D-01 Symmetry=b1u + MO Center= 1.8D-17, -4.6D-10, -2.1D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.101234 5 N pz 6 -0.839905 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.378506D-01 Symmetry=b3u + MO Center= 1.8D-14, -4.5D-10, -9.4D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.101237 5 N px 4 -0.839899 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.378639D-01 Symmetry=b2u + MO Center= 1.9D-20, 1.3D-10, -1.1D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.101240 5 N py 5 -0.839893 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.302636D-01 Symmetry=ag + MO Center= -1.9D-14, -1.2D-09, 2.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984988 5 N s 2 -1.281147 5 N s + 10 -0.309221 5 N dxx 13 -0.309225 5 N dyy + 15 -0.309218 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.432859D+00 Symmetry=ag + MO Center= -1.0D-17, 1.0D-10, 2.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707107 5 N dxx + 13 -0.258813 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.432859D+00 Symmetry=b2g + MO Center= -3.7D-17, 1.1D-26, 4.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.432862D+00 Symmetry=b3g + MO Center= 1.4D-19, 6.9D-10, 5.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.432865D+00 Symmetry=b1g + MO Center= -5.5D-17, 7.3D-10, -8.2D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.432866D+00 Symmetry=ag + MO Center= 3.9D-17, 1.4D-09, -1.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707107 5 N dxx + 15 -0.258825 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.766310D+00 Symmetry=ag + MO Center= 2.0D-16, 2.8D-11, -2.5D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.659077 5 N s 10 -1.268341 5 N dxx + 13 -1.268342 5 N dyy 15 -1.268339 5 N dzz + 2 1.196172 5 N s 1 -0.433636 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.439327D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001399 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.115683D-01 Symmetry=ag + MO Center= -5.7D-16, 1.1D-09, 4.3D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594536 5 N s 2 0.513794 5 N s + 1 -0.244701 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.024309D-01 Symmetry=b1u + MO Center= -1.9D-16, 8.4D-10, 1.2D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.635001 5 N pz 9 0.519156 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.024241D-01 Symmetry=b3u + MO Center= -8.3D-16, 8.5D-10, 1.8D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635010 5 N px 7 0.519146 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.024173D-01 Symmetry=b2u + MO Center= -2.0D-20, -1.1D-09, 1.3D-20, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.635020 5 N py 8 0.519136 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.217479D-01 Symmetry=b1u + MO Center= -8.7D-32, 9.5D-27, -2.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.028277 5 N pz 6 0.961068 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.217598D-01 Symmetry=b3u + MO Center= -3.6D-14, 1.1D-10, 2.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.028283 5 N px 4 0.961062 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.217718D-01 Symmetry=b2u + MO Center= 3.0D-21, 6.2D-12, -7.4D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.028288 5 N py 5 0.961056 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.682488D-01 Symmetry=ag + MO Center= 3.7D-14, 8.3D-26, -1.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993070 5 N s 2 -1.286075 5 N s + 10 -0.342869 5 N dxx 13 -0.342871 5 N dyy + 15 -0.342867 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.577192D+00 Symmetry=ag + MO Center= 1.3D-17, 6.4D-26, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707103 5 N dxx + 13 -0.258819 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.577192D+00 Symmetry=b2g + MO Center= 1.9D-16, 2.5D-36, -2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.577195D+00 Symmetry=b3g + MO Center= 3.6D-27, -8.4D-10, 2.7D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.577199D+00 Symmetry=b1g + MO Center= 2.4D-19, -9.5D-10, -1.3D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.577199D+00 Symmetry=ag + MO Center= 1.6D-16, 1.7D-26, -6.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707111 5 N dxx + 15 -0.258819 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.891575D+00 Symmetry=ag + MO Center= -2.1D-16, -2.4D-27, 8.9D-18, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.608911 5 N s 10 -1.259637 5 N dxx + 13 -1.259639 5 N dyy 15 -1.259636 5 N dzz + 2 1.233491 5 N s 1 -0.434212 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.986 0.986 0.986 0.986 0.986 0.986 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7545 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.097965 -3.299703 -0.798263 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.097942 -3.299682 -0.798260 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.097989 -3.299723 -0.798266 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.612 -0.102 13.854 + 2 2 2 4 b3g -0.612 -0.102 13.855 + 3 2 2 5 b2g -0.612 -0.102 13.855 + 4 1 5 6 b3u -0.357 0.438 21.617 + 5 1 4 6 b2u -0.357 0.438 21.617 + 6 1 3 6 au -0.357 0.438 21.617 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.5 + 2 12 0 0.43E-01 0.71E-01 0.6 + 3 18 0 0.23E-02 0.14E-02 0.6 + 4 24 2 0.19E-03 0.42E-05 0.6 + 5 28 6 0.84E-04 0.13E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.577189994154 a.u. + = 3.7545 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.432999562 a.u. 11.7825 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.73900 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15765 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05444 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06725 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06030 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06030 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98997 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.05287 + ---------------------------------------------------------------------------- + Root 2 b3g 0.433005549 a.u. 11.7827 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.73899 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15765 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06030 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05445 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06030 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98997 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.05287 + ---------------------------------------------------------------------------- + Root 3 b2g 0.433011536 a.u. 11.7828 eV + = 3.7549 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73899 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15765 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06030 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06030 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05445 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06725 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98997 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.05287 + ---------------------------------------------------------------------------- + Root 4 b2u 0.685054052 a.u. 18.6413 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.82415 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70672 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70744 + ---------------------------------------------------------------------------- + Root 5 au 0.685054055 a.u. 18.6413 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47590 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47562 YZ 0.00000 ZZ 0.95172 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40833 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40810 + ---------------------------------------------------------------------------- + Root 6 b3u 0.685059014 a.u. 18.6414 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.82415 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70636 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70780 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.577189994154 + Excitation energy = 0.432999561521 + Excited state energy = -54.144190432634 + + + Task times cpu: 3.6s wall: 3.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 88.8 + Time prior to 1st pass: 88.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5222132176 -5.45D+01 3.23D-02 1.25D-01 89.0 + 3.44D-03 4.05D-03 + d= 0,ls=0.0,diis 2 -54.5616119610 -3.94D-02 8.49D-03 2.24D-02 89.2 + 7.00D-03 2.02D-02 + d= 0,ls=0.0,diis 3 -54.5732139003 -1.16D-02 3.14D-04 8.99D-06 89.4 + 8.10D-04 1.14D-04 + d= 0,ls=0.0,diis 4 -54.5732548297 -4.09D-05 4.97D-05 2.85D-07 89.5 + 5.22D-05 6.00D-07 + d= 0,ls=0.0,diis 5 -54.5732551042 -2.75D-07 3.27D-06 1.98D-09 89.7 + 4.29D-07 4.22D-10 + + + Total DFT energy = -54.573255104232 + One electron energy = -73.979403601547 + Coulomb energy = 26.171179301548 + Exchange-Corr. energy = -6.765030804233 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999453940 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.443538D+01 Symmetry=ag + MO Center= -1.0D-17, 1.3D-12, 1.0D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999759 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.207415D-01 Symmetry=ag + MO Center= -3.7D-32, -1.0D-28, 4.2D-32, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.609108 5 N s 3 0.464444 5 N s + 1 -0.252890 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.577398D-01 Symmetry=b1u + MO Center= 7.9D-33, -9.2D-33, 1.5D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.792712 5 N pz 9 0.332090 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.577359D-01 Symmetry=b3u + MO Center= 4.3D-16, -3.4D-10, -1.3D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.792719 5 N px 7 0.332081 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.577320D-01 Symmetry=b2u + MO Center= 1.2D-16, -5.0D-10, -9.6D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.792725 5 N py 8 0.332073 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.468681D-01 Symmetry=b1u + MO Center= 2.3D-33, 2.0D-33, -2.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.102993 5 N pz 6 -0.835754 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.468816D-01 Symmetry=b3u + MO Center= 3.0D-14, -6.3D-10, -7.1D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.102996 5 N px 4 -0.835748 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.468951D-01 Symmetry=b2u + MO Center= 6.2D-20, -9.1D-13, -1.8D-27, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.102999 5 N py 5 -0.835742 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.371768D-01 Symmetry=ag + MO Center= -3.1D-14, -1.6D-09, -2.8D-32, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.980437 5 N s 2 -1.283646 5 N s + 10 -0.304718 5 N dxx 13 -0.304722 5 N dyy + 15 -0.304715 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.429687D+00 Symmetry=ag + MO Center= -5.0D-17, 1.3D-10, 4.5D-35, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 N dzz 10 -0.707107 5 N dxx + 13 -0.258812 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.429687D+00 Symmetry=b2g + MO Center= -8.6D-34, -7.3D-35, 1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.429690D+00 Symmetry=b3g + MO Center= -2.0D-26, 6.8D-25, 9.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.429694D+00 Symmetry=b1g + MO Center= -1.2D-16, 9.8D-10, -2.6D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.429694D+00 Symmetry=ag + MO Center= -1.2D-17, 1.9D-09, 1.9D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707106 5 N dxx + 15 -0.258826 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.769322D+00 Symmetry=ag + MO Center= 2.6D-16, 3.8D-11, 6.7D-25, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.666311 5 N s 10 -1.269422 5 N dxx + 13 -1.269424 5 N dyy 15 -1.269420 5 N dzz + 2 1.191937 5 N s 1 -0.433602 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.438888D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001814 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.076045D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.597572 5 N s 2 0.505676 5 N s + 1 -0.242882 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.744095D-02 Symmetry=b1u + MO Center= -2.0D-16, 1.1D-09, 2.8D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.622143 5 N pz 9 0.532807 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.743397D-02 Symmetry=b3u + MO Center= 4.6D-25, -3.2D-26, -4.0D-26, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.622153 5 N px 7 0.532797 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.742699D-02 Symmetry=b2u + MO Center= 1.2D-26, -1.8D-25, -8.8D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.622163 5 N py 8 0.532787 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.309924D-01 Symmetry=b1u + MO Center= -1.8D-17, 1.1D-10, 9.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.021271 5 N pz 6 0.969441 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.310042D-01 Symmetry=b3u + MO Center= 9.4D-24, -1.3D-27, -1.7D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.021276 5 N px 4 0.969435 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.310160D-01 Symmetry=b2u + MO Center= 8.0D-28, -5.8D-24, -6.6D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.021282 5 N py 5 0.969429 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.690357D-01 Symmetry=ag + MO Center= 3.7D-39, 1.4D-36, -9.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994933 5 N s 2 -1.284834 5 N s + 10 -0.346032 5 N dxx 13 -0.346034 5 N dyy + 15 -0.346030 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.575734D+00 Symmetry=ag + MO Center= 8.3D-42, 6.8D-40, -3.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707102 5 N dxx + 13 -0.258820 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.575735D+00 Symmetry=b2g + MO Center= 2.2D-16, 8.5D-40, 6.2D-42, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.575738D+00 Symmetry=b3g + MO Center= -2.3D-36, -1.2D-09, 6.0D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.575741D+00 Symmetry=b1g + MO Center= 8.9D-34, 2.4D-27, -1.1D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.575742D+00 Symmetry=ag + MO Center= -1.3D-38, -5.0D-28, -9.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707111 5 N dxx + 15 -0.258818 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.901222D+00 Symmetry=ag + MO Center= 4.8D-39, 7.3D-33, 3.0D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.605470 5 N s 10 -1.258781 5 N dxx + 13 -1.258782 5 N dyy 15 -1.258779 5 N dzz + 2 1.238125 5 N s 1 -0.434334 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.997 0.982 0.982 0.982 0.982 0.982 0.982 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7554 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.069524 -3.265855 -0.803669 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.069501 -3.265834 -0.803666 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.069547 -3.265875 -0.803672 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.608 -0.097 13.882 + 2 2 2 4 b3g -0.608 -0.097 13.882 + 3 2 2 5 b2g -0.608 -0.097 13.883 + 4 1 5 6 b3u -0.358 0.447 21.894 + 5 1 4 6 b2u -0.358 0.447 21.894 + 6 1 3 6 au -0.358 0.447 21.895 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.16E+00 0.10+100 0.5 + 2 12 0 0.37E-01 0.68E-01 0.6 + 3 18 0 0.26E-02 0.98E-03 0.6 + 4 24 2 0.21E-03 0.58E-05 0.6 + 5 28 6 0.71E-04 0.15E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.573255104232 a.u. + = 3.7554 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.433866591 a.u. 11.8061 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.74308 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15971 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05648 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06719 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06024 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06024 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98943 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.06097 + ---------------------------------------------------------------------------- + Root 2 b3g 0.433872668 a.u. 11.8063 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X -0.74308 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15971 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06024 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05649 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06024 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98943 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.06097 + ---------------------------------------------------------------------------- + Root 3 b2g 0.433878746 a.u. 11.8064 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.74308 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15971 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06024 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06024 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05649 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06719 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98943 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.06097 + ---------------------------------------------------------------------------- + Root 4 b2u 0.692781732 a.u. 18.8516 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.81641 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70677 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70740 + ---------------------------------------------------------------------------- + Root 5 au 0.692781734 a.u. 18.8516 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47142 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47116 YZ 0.00000 ZZ 0.94278 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40833 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40810 + ---------------------------------------------------------------------------- + Root 6 b3u 0.692786833 a.u. 18.8517 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.81641 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70646 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70771 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.573255104232 + Excitation energy = 0.433866590744 + Excited state energy = -54.139388513488 + + + Task times cpu: 3.6s wall: 3.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 92.5 + Time prior to 1st pass: 92.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5321411004 -5.45D+01 3.06D-02 1.18D-01 92.7 + 3.52D-03 6.03D-03 + d= 0,ls=0.0,diis 2 -54.5666725448 -3.45D-02 8.10D-03 2.01D-02 92.9 + 6.64D-03 1.83D-02 + d= 0,ls=0.0,diis 3 -54.5778307132 -1.12D-02 1.76D-04 2.96D-06 93.1 + 6.86D-04 2.08D-04 + d= 0,ls=0.0,diis 4 -54.5778715106 -4.08D-05 2.63D-05 5.23D-08 93.4 + 1.35D-04 4.03D-06 + d= 0,ls=0.0,diis 5 -54.5778726131 -1.10D-06 8.46D-06 8.88D-09 93.6 + 5.63D-06 1.25D-09 + d= 0,ls=0.0,diis 6 -54.5778726175 -4.38D-09 4.52D-07 4.01D-11 93.8 + 3.63D-08 2.03D-12 + + + Total DFT energy = -54.577872617475 + One electron energy = -73.939797777619 + Coulomb energy = 26.121981018307 + Exchange-Corr. energy = -6.760055858163 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999428662 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.454011D+01 Symmetry=ag + MO Center= -4.2D-18, 7.0D-13, 4.9D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999817 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.444740D-01 Symmetry=ag + MO Center= 7.0D-16, -6.4D-10, -4.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604664 5 N s 3 0.475495 5 N s + 1 -0.253160 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.748779D-01 Symmetry=b1u + MO Center= 1.2D-16, -8.0D-10, -5.8D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.787035 5 N pz 9 0.339552 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.748741D-01 Symmetry=b3u + MO Center= 1.8D-16, -8.0D-10, -1.0D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.787041 5 N px 7 0.339543 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.748703D-01 Symmetry=b2u + MO Center= 2.0D-20, 4.1D-10, -1.1D-20, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.787048 5 N py 8 0.339534 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.448700D-01 Symmetry=b1u + MO Center= 4.2D-18, -1.1D-09, -6.5D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.100719 5 N pz 6 -0.841103 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.448836D-01 Symmetry=b3u + MO Center= -7.8D-18, -4.1D-26, 7.4D-28, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.100722 5 N px 4 -0.841097 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.448972D-01 Symmetry=b2u + MO Center= -6.7D-25, 2.3D-10, -9.4D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.100725 5 N py 5 -0.841091 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.283887D-01 Symmetry=ag + MO Center= -6.6D-16, 5.3D-25, 6.6D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993406 5 N s 2 -1.275498 5 N s + 10 -0.316317 5 N dxx 13 -0.316321 5 N dyy + 15 -0.316314 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.452588D+00 Symmetry=ag + MO Center= -5.1D-17, 4.0D-27, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 N dzz 10 -0.707108 5 N dxx + 13 -0.258811 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.452589D+00 Symmetry=b2g + MO Center= -1.3D-16, -8.4D-41, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.452592D+00 Symmetry=b3g + MO Center= -3.8D-29, 1.9D-09, 3.3D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.452595D+00 Symmetry=b1g + MO Center= -8.3D-25, 8.0D-10, 1.3D-32, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.452596D+00 Symmetry=ag + MO Center= -1.6D-16, 5.0D-26, 2.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707106 5 N dxx + 15 -0.258827 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.791491D+00 Symmetry=ag + MO Center= 1.4D-18, 1.6D-25, 2.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.647625 5 N s 10 -1.266595 5 N dxx + 13 -1.266597 5 N dyy 15 -1.266594 5 N dzz + 2 1.202897 5 N s 1 -0.433600 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.447737D+01 Symmetry=ag + MO Center= 6.0D-18, 3.9D-13, -6.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001674 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.286202D-01 Symmetry=ag + MO Center= -2.5D-15, 3.1D-09, 3.2D-15, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.583031 5 N s 2 0.518971 5 N s + 1 -0.244099 5 N s + + Vector 3 Occ=0.000000D+00 E=-8.966972D-02 Symmetry=b1u + MO Center= 4.1D-31, -3.5D-31, -2.9D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.616987 5 N pz 9 0.538222 5 N pz + + Vector 4 Occ=0.000000D+00 E=-8.966262D-02 Symmetry=b3u + MO Center= -3.0D-15, 1.7D-09, 3.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.616997 5 N px 7 0.538212 5 N px + + Vector 5 Occ=0.000000D+00 E=-8.965552D-02 Symmetry=b2u + MO Center= -4.4D-19, -3.2D-09, -4.6D-25, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.617007 5 N py 8 0.538201 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.271137D-01 Symmetry=b1u + MO Center= -2.3D-17, 1.3D-10, 2.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.018428 5 N pz 6 0.972731 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.271256D-01 Symmetry=b3u + MO Center= 3.1D-16, -6.7D-27, 1.1D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.018433 5 N px 4 0.972724 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.271374D-01 Symmetry=b2u + MO Center= 1.9D-24, 6.6D-11, -4.0D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.018439 5 N py 5 0.972718 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.715616D-01 Symmetry=ag + MO Center= 5.1D-15, -6.7D-25, -2.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.011836 5 N s 2 -1.271227 5 N s + 10 -0.355359 5 N dxx 13 -0.355361 5 N dyy + 15 -0.355357 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.593202D+00 Symmetry=ag + MO Center= 3.1D-17, 1.4D-25, -8.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965930 5 N dzz 10 -0.707100 5 N dxx + 13 -0.258823 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.593202D+00 Symmetry=b2g + MO Center= 2.3D-17, -3.0D-26, -3.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.593205D+00 Symmetry=b3g + MO Center= -4.5D-20, -1.3D-10, 6.5D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.593209D+00 Symmetry=b1g + MO Center= -3.1D-20, -1.7D-09, 1.2D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.593209D+00 Symmetry=ag + MO Center= 5.2D-17, -5.3D-27, -3.1D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965922 5 N dyy 10 -0.707114 5 N dxx + 15 -0.258815 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.921166D+00 Symmetry=ag + MO Center= 2.6D-17, 2.2D-25, -4.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.589648 5 N s 10 -1.256185 5 N dxx + 13 -1.256187 5 N dyy 15 -1.256184 5 N dzz + 2 1.246642 5 N s 1 -0.434513 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.983 0.983 0.983 0.983 0.983 0.983 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.101781 -3.310697 -0.791084 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.101757 -3.310676 -0.791081 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.101805 -3.310718 -0.791087 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.629 -0.090 14.666 + 2 2 2 4 b3g -0.629 -0.090 14.666 + 3 2 2 5 b2g -0.629 -0.090 14.666 + 4 1 5 6 b3u -0.375 0.445 22.306 + 5 1 4 6 b2u -0.375 0.445 22.306 + 6 1 3 6 au -0.375 0.445 22.306 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.5 + 2 12 0 0.46E-01 0.69E-01 0.6 + 3 18 0 0.55E-02 0.19E-02 0.6 + 4 24 0 0.54E-03 0.15E-04 0.6 + 5 30 6 0.27E-04 0.70E-07 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.577872617475 a.u. + = 3.7536 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.427920014 a.u. 11.6443 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73345 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15346 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05274 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06699 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06006 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06006 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98813 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.08201 + ---------------------------------------------------------------------------- + Root 2 b3g 0.427925819 a.u. 11.6445 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.73344 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15347 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06006 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05275 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06006 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98813 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.08201 + ---------------------------------------------------------------------------- + Root 3 b2g 0.427931625 a.u. 11.6446 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73344 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15347 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06006 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06006 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05275 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06699 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98813 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.08200 + ---------------------------------------------------------------------------- + Root 4 b2u 0.680903740 a.u. 18.5283 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.82581 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70678 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70738 + ---------------------------------------------------------------------------- + Root 5 au 0.680903743 a.u. 18.5283 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47682 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47661 YZ 0.00000 ZZ 0.95363 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40830 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40813 + ---------------------------------------------------------------------------- + Root 6 b3u 0.680908777 a.u. 18.5285 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.82581 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70648 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70769 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.577872617475 + Excitation energy = 0.427920013868 + Excited state energy = -54.149952603607 + + + Task times cpu: 4.2s wall: 4.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 96.7 + Time prior to 1st pass: 96.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5060645070 -5.45D+01 3.71D-02 1.37D-01 96.9 + 7.86D-03 1.07D-02 + d= 0,ls=0.0,diis 2 -54.5436543109 -3.76D-02 1.23D-02 4.05D-02 97.0 + 7.53D-03 2.55D-02 + d= 0,ls=0.0,diis 3 -54.5618054260 -1.82D-02 4.70D-04 4.94D-05 97.2 + 1.08D-03 8.13D-05 + d= 0,ls=0.0,diis 4 -54.5618411714 -3.57D-05 1.09D-04 3.34D-06 97.4 + 1.34D-04 2.77D-06 + d= 0,ls=0.0,diis 5 -54.5618430209 -1.85D-06 5.24D-06 5.90D-09 97.6 + 5.34D-06 3.11D-09 + d= 0,ls=0.0,diis 6 -54.5618430228 -1.83D-09 2.72D-08 2.38D-13 97.8 + 1.24D-07 5.39D-12 + + + Total DFT energy = -54.561843022765 + One electron energy = -73.995395549512 + Coulomb energy = 26.190627231980 + Exchange-Corr. energy = -6.757074705234 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999474886 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409114D+01 Symmetry=ag + MO Center= -1.4D-17, 6.1D-13, 1.6D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998976 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.289927D-01 Symmetry=ag + MO Center= -1.2D-15, -4.9D-10, 2.2D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607604 5 N s 3 0.468270 5 N s + 1 -0.253691 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.015952D-01 Symmetry=b1u + MO Center= 5.9D-17, -6.6D-10, -3.0D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.797279 5 N pz 9 0.326042 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.015909D-01 Symmetry=b3u + MO Center= 1.7D-15, -6.6D-10, 4.6D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.797285 5 N px 7 0.326034 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.015866D-01 Symmetry=b2u + MO Center= 3.8D-17, -6.1D-10, 8.2D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.797292 5 N py 8 0.326025 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.138437D-01 Symmetry=b1u + MO Center= 2.5D-17, -9.8D-10, -5.0D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104796 5 N pz 6 -0.831399 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.138577D-01 Symmetry=b3u + MO Center= 5.7D-14, -9.8D-10, -1.7D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104799 5 N px 4 -0.831393 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.138717D-01 Symmetry=b2u + MO Center= 1.4D-19, 2.4D-10, -8.1D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104801 5 N py 5 -0.831387 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.037086D-01 Symmetry=ag + MO Center= -5.8D-14, -2.1D-09, 5.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.960003 5 N s 2 -1.298500 5 N s + 10 -0.289801 5 N dxx 13 -0.289805 5 N dyy + 15 -0.289798 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.361661D+00 Symmetry=ag + MO Center= 4.9D-18, 2.0D-10, -9.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965926 5 N dzz 10 -0.707110 5 N dxx + 13 -0.258809 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.361662D+00 Symmetry=b2g + MO Center= -8.4D-17, -2.9D-26, -2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.361665D+00 Symmetry=b3g + MO Center= -5.2D-19, 1.6D-09, -8.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.361668D+00 Symmetry=b1g + MO Center= -3.9D-17, 1.6D-09, -5.6D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.361668D+00 Symmetry=ag + MO Center= 3.9D-17, 2.7D-09, 2.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 N dyy 10 -0.707104 5 N dxx + 15 -0.258829 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.672969D+00 Symmetry=ag + MO Center= 1.6D-16, 4.2D-11, -2.0D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.689248 5 N s 10 -1.272920 5 N dxx + 13 -1.272922 5 N dyy 15 -1.272919 5 N dzz + 2 1.176504 5 N s 1 -0.434259 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406177D+01 Symmetry=ag + MO Center= 7.6D-18, -5.4D-13, -6.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001200 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.489359D-01 Symmetry=ag + MO Center= -2.6D-15, 5.1D-10, 3.9D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.628687 5 N s 2 0.494779 5 N s + 1 -0.245049 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.453613D-01 Symmetry=b1u + MO Center= -4.2D-16, 1.5D-09, 1.4D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.639357 5 N pz 9 0.514484 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.453544D-01 Symmetry=b3u + MO Center= -2.3D-15, 1.5D-09, 3.6D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639367 5 N px 7 0.514473 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.453475D-01 Symmetry=b2u + MO Center= 2.6D-19, -5.0D-10, -1.5D-19, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.639376 5 N py 8 0.514463 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.632401D-01 Symmetry=b1u + MO Center= -4.4D-17, 2.5D-10, 1.9D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.030623 5 N pz 6 0.958176 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.632523D-01 Symmetry=b3u + MO Center= -1.5D-13, 2.5D-10, 3.9D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.030629 5 N px 4 0.958169 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.632646D-01 Symmetry=b2u + MO Center= 7.1D-20, -3.4D-12, -4.0D-20, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.030634 5 N py 5 0.958163 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.115719D-01 Symmetry=ag + MO Center= 1.6D-13, 2.2D-25, -1.9D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.987119 5 N s 2 -1.291196 5 N s + 10 -0.345706 5 N dxx 13 -0.345708 5 N dyy + 15 -0.345704 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.526184D+00 Symmetry=ag + MO Center= 8.6D-17, -1.2D-25, -3.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965931 5 N dzz 10 -0.707098 5 N dxx + 13 -0.258826 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.526185D+00 Symmetry=b2g + MO Center= 4.6D-16, -1.6D-35, -4.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.526188D+00 Symmetry=b3g + MO Center= -2.7D-26, -1.7D-09, -6.6D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.526191D+00 Symmetry=b1g + MO Center= -1.9D-18, -1.7D-09, 9.6D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.526192D+00 Symmetry=ag + MO Center= 1.3D-19, -2.0D-26, -9.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965921 5 N dyy 10 -0.707116 5 N dxx + 15 -0.258812 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.829898D+00 Symmetry=ag + MO Center= 2.8D-16, 4.8D-28, -3.0D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.603280 5 N s 10 -1.258791 5 N dxx + 13 -1.258792 5 N dyy 15 -1.258789 5 N dzz + 2 1.235913 5 N s 1 -0.434115 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.996 0.985 0.985 0.985 0.985 0.985 0.985 0.995 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7571 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.058496 -3.236573 -0.821923 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.058473 -3.236553 -0.821920 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.058519 -3.236593 -0.821926 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.549 -0.145 10.982 + 2 2 2 4 b3g -0.549 -0.145 10.982 + 3 2 2 5 b2g -0.549 -0.145 10.982 + 4 1 5 6 b3u -0.302 0.414 19.468 + 5 1 4 6 b2u -0.302 0.414 19.468 + 6 1 3 6 au -0.302 0.414 19.468 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.41E-01 0.66E-01 0.3 + 3 18 0 0.53E-02 0.21E-02 0.3 + 4 24 5 0.30E-03 0.12E-04 0.3 + 5 25 6 0.13E-04 0.57E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.561843022765 a.u. + = 3.7571 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.429134753 a.u. 11.6774 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.75070 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16123 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.06350 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06803 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06100 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06100 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98942 + ---------------------------------------------------------------------------- + Root 2 b3g 0.429140816 a.u. 11.6775 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X -0.75070 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16123 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06100 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.06351 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06100 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98942 + ---------------------------------------------------------------------------- + Root 3 b2g 0.429146879 a.u. 11.6777 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.75069 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16123 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06100 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06100 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.06351 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06803 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98942 + ---------------------------------------------------------------------------- + Root 4 b2u 0.690909841 a.u. 18.8006 eV + = 3.7571 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.80874 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70683 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70735 + ---------------------------------------------------------------------------- + Root 5 au 0.690909842 a.u. 18.8006 eV + = 3.7571 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46711 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46660 YZ 0.00000 ZZ 0.93392 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81650 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40843 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40799 + ---------------------------------------------------------------------------- + Root 6 b3u 0.690914980 a.u. 18.8008 eV + = 3.7571 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.80873 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70656 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70761 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.561843022765 + Excitation energy = 0.429134752749 + Excited state energy = -54.132708270017 + + + Task times cpu: 2.7s wall: 2.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 99.4 + Time prior to 1st pass: 99.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5181128473 -5.45D+01 3.72D-02 1.39D-01 99.6 + 5.91D-03 4.78D-03 + d= 0,ls=0.0,diis 2 -54.5595829718 -4.15D-02 1.12D-02 3.60D-02 99.7 + 7.37D-03 2.55D-02 + d= 0,ls=0.0,diis 3 -54.5766146645 -1.70D-02 2.70D-04 8.43D-06 99.9 + 7.37D-04 1.02D-04 + d= 0,ls=0.0,diis 4 -54.5766327515 -1.81D-05 6.83D-05 1.45D-06 100.1 + 1.12D-04 2.40D-06 + d= 0,ls=0.0,diis 5 -54.5766337921 -1.04D-06 9.07D-06 1.57D-08 100.3 + 7.63D-06 6.57D-09 + d= 0,ls=0.0,diis 6 -54.5766337980 -5.92D-09 1.60D-07 7.32D-12 100.5 + 1.53D-07 1.04D-11 + + + Total DFT energy = -54.576633797984 + One electron energy = -74.033538479619 + Coulomb energy = 26.238212809404 + Exchange-Corr. energy = -6.781308127769 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999491777 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.407709D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999070 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.349242D-01 Symmetry=ag + MO Center= -5.3D-16, 4.8D-10, 9.9D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610288 5 N s 3 0.457080 5 N s + 1 -0.252933 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.033782D-01 Symmetry=b1u + MO Center= 1.9D-16, -6.2D-10, -1.6D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.801369 5 N pz 9 0.320590 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.033740D-01 Symmetry=b3u + MO Center= 1.4D-16, 4.3D-27, -7.0D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.801376 5 N px 7 0.320581 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.033697D-01 Symmetry=b2u + MO Center= -5.7D-25, -7.9D-10, -6.6D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.801382 5 N py 8 0.320573 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.264331D-01 Symmetry=b1u + MO Center= 4.8D-32, -1.4D-32, -4.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.106391 5 N pz 6 -0.827457 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.264472D-01 Symmetry=b3u + MO Center= 3.9D-16, 2.1D-31, -1.9D-30, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.106393 5 N px 4 -0.827451 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.264613D-01 Symmetry=b2u + MO Center= 1.6D-25, 3.0D-10, 1.1D-24, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.106395 5 N py 5 -0.827445 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.142138D-01 Symmetry=ag + MO Center= 1.0D-31, 4.0D-25, 7.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.955585 5 N s 2 -1.300433 5 N s + 10 -0.285078 5 N dxx 13 -0.285082 5 N dyy + 15 -0.285074 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.352562D+00 Symmetry=ag + MO Center= 3.3D-32, 1.8D-26, 2.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965926 5 N dzz 10 -0.707110 5 N dxx + 13 -0.258809 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.352562D+00 Symmetry=b2g + MO Center= -1.9D-16, 1.8D-27, -6.2D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.352565D+00 Symmetry=b3g + MO Center= 5.8D-21, 6.2D-10, -4.1D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.352568D+00 Symmetry=b1g + MO Center= -6.8D-28, -1.8D-27, -2.5D-32, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.352569D+00 Symmetry=ag + MO Center= -2.0D-27, -5.2D-26, 5.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 N dyy 10 -0.707104 5 N dxx + 15 -0.258829 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.674977D+00 Symmetry=ag + MO Center= 7.5D-31, 6.7D-25, 3.0D-18, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.697412 5 N s 10 -1.273961 5 N dxx + 13 -1.273963 5 N dyy 15 -1.273960 5 N dzz + 2 1.172976 5 N s 1 -0.434421 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405210D+01 Symmetry=ag + MO Center= 6.0D-18, 4.6D-13, -6.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001917 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.467864D-01 Symmetry=ag + MO Center= 1.3D-32, -2.5D-27, -1.5D-32, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.615816 5 N s 2 0.488657 5 N s + 1 -0.241565 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.370571D-01 Symmetry=b1u + MO Center= -2.3D-16, 1.9D-09, 5.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.628739 5 N pz 9 0.525831 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.370501D-01 Symmetry=b3u + MO Center= 6.0D-18, -7.9D-26, -7.3D-26, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.628748 5 N px 7 0.525821 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.370431D-01 Symmetry=b2u + MO Center= 3.8D-26, -1.4D-12, -3.3D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.628758 5 N py 8 0.525811 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.843947D-01 Symmetry=b1u + MO Center= 3.6D-33, -2.9D-26, 1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.024880 5 N pz 6 0.965177 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.844068D-01 Symmetry=b3u + MO Center= -2.1D-13, 2.1D-10, 3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.024885 5 N px 4 0.965170 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.844189D-01 Symmetry=b2u + MO Center= 7.6D-20, 9.1D-13, -5.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.024891 5 N py 5 0.965164 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.236520D-01 Symmetry=ag + MO Center= 2.1D-13, 2.6D-27, -5.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993875 5 N s 2 -1.285955 5 N s + 10 -0.350367 5 N dxx 13 -0.350369 5 N dyy + 15 -0.350365 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.516843D+00 Symmetry=ag + MO Center= 5.2D-18, -3.9D-29, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965931 5 N dzz 10 -0.707097 5 N dxx + 13 -0.258827 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.516843D+00 Symmetry=b2g + MO Center= 2.3D-16, 2.2D-26, -3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.516847D+00 Symmetry=b3g + MO Center= 1.9D-19, -1.9D-09, -4.0D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.516850D+00 Symmetry=b1g + MO Center= 1.9D-19, -2.1D-10, 2.5D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.516851D+00 Symmetry=ag + MO Center= 4.4D-18, 9.9D-27, -1.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965921 5 N dyy 10 -0.707117 5 N dxx + 15 -0.258811 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.851752D+00 Symmetry=ag + MO Center= 5.4D-16, -8.2D-28, -3.3D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.599876 5 N s 10 -1.257573 5 N dxx + 13 -1.257575 5 N dyy 15 -1.257571 5 N dzz + 2 1.243782 5 N s 1 -0.434696 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.996 0.982 0.982 0.982 0.982 0.982 0.982 0.995 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7576 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.023673 -3.203825 -0.819848 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.023651 -3.203806 -0.819845 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.023696 -3.203844 -0.819851 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.547 -0.137 11.149 + 2 2 2 4 b3g -0.547 -0.137 11.149 + 3 2 2 5 b2g -0.547 -0.137 11.150 + 4 1 5 6 b3u -0.303 0.426 19.859 + 5 1 4 6 b2u -0.303 0.426 19.859 + 6 1 3 6 au -0.303 0.426 19.859 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.16E+00 0.10+100 0.3 + 2 12 0 0.34E-01 0.63E-01 0.4 + 3 18 0 0.45E-02 0.15E-02 0.4 + 4 24 5 0.22E-03 0.59E-05 0.4 + 5 25 6 0.17E-04 0.33E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.576633797984 a.u. + = 3.7576 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.433324020 a.u. 11.7914 eV + = 3.7594 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.75206 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16339 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.06286 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06800 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06097 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06097 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98959 + ---------------------------------------------------------------------------- + Root 2 b3g 0.433330225 a.u. 11.7915 eV + = 3.7594 + ---------------------------------------------------------------------------- + Transition Moments X 0.75206 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16339 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06097 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.06286 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06097 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98959 + ---------------------------------------------------------------------------- + Root 3 b2g 0.433336432 a.u. 11.7917 eV + = 3.7594 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.75205 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16339 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06097 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06097 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.06287 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06800 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98959 + ---------------------------------------------------------------------------- + Root 4 b2u 0.701937951 a.u. 19.1007 eV + = 3.7576 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.80182 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70686 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70732 + ---------------------------------------------------------------------------- + Root 5 au 0.701937952 a.u. 19.1007 eV + = 3.7576 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46306 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46264 YZ 0.00000 ZZ 0.92593 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81650 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40839 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40803 + ---------------------------------------------------------------------------- + Root 6 b3u 0.701943212 a.u. 19.1009 eV + = 3.7576 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.80181 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70663 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70755 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.576633797984 + Excitation energy = 0.433324019734 + Excited state energy = -54.143309778250 + + + Task times cpu: 2.7s wall: 2.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 102.1 + Time prior to 1st pass: 102.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5260784299 -5.45D+01 3.17D-02 1.22D-01 102.3 + 3.36D-03 5.93D-03 + d= 0,ls=0.0,diis 2 -54.5625478693 -3.65D-02 8.89D-03 2.38D-02 102.5 + 6.99D-03 1.98D-02 + d= 0,ls=0.0,diis 3 -54.5744050585 -1.19D-02 3.92D-04 1.55D-05 102.7 + 8.09D-04 8.62D-05 + d= 0,ls=0.0,diis 4 -54.5744459305 -4.09D-05 4.33D-05 1.96D-07 102.8 + 6.35D-05 8.16D-07 + d= 0,ls=0.0,diis 5 -54.5744462361 -3.06D-07 2.03D-06 7.91D-10 103.0 + 1.05D-06 6.29D-10 + + + Total DFT energy = -54.574446236067 + One electron energy = -73.952237112186 + Coulomb energy = 26.136945614307 + Exchange-Corr. energy = -6.759154738188 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999439311 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.445731D+01 Symmetry=ag + MO Center= -7.6D-18, 4.3D-13, 8.2D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999611 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.232300D-01 Symmetry=ag + MO Center= -7.0D-16, -1.9D-10, 5.8D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605263 5 N s 3 0.472054 5 N s + 1 -0.253098 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.622423D-01 Symmetry=b1u + MO Center= 4.5D-17, -3.5D-10, -6.8D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.789383 5 N pz 9 0.336473 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.622384D-01 Symmetry=b3u + MO Center= 8.2D-16, -3.5D-10, 3.6D-18, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.789390 5 N px 7 0.336464 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.622345D-01 Symmetry=b2u + MO Center= 1.0D-17, -3.1D-10, -3.8D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.789396 5 N py 8 0.336455 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.376307D-01 Symmetry=b1u + MO Center= -1.8D-18, -4.7D-10, -2.0D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.101664 5 N pz 6 -0.838900 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.376441D-01 Symmetry=b3u + MO Center= 1.8D-14, -4.7D-10, -2.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.101667 5 N px 4 -0.838893 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.376575D-01 Symmetry=b2u + MO Center= 2.1D-20, 1.2D-10, -1.0D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.101670 5 N py 5 -0.838887 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.304993D-01 Symmetry=ag + MO Center= -1.8D-14, -1.1D-09, 2.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.983952 5 N s 2 -1.282054 5 N s + 10 -0.308652 5 N dxx 13 -0.308656 5 N dyy + 15 -0.308649 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.433997D+00 Symmetry=ag + MO Center= -2.0D-17, 9.8D-11, 4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707107 5 N dxx + 13 -0.258813 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.433998D+00 Symmetry=b2g + MO Center= -4.3D-17, -6.2D-34, 1.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.434001D+00 Symmetry=b3g + MO Center= 4.8D-34, 8.2D-10, 3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.434004D+00 Symmetry=b1g + MO Center= -1.1D-17, 8.2D-10, -1.1D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.434004D+00 Symmetry=ag + MO Center= -6.9D-17, 1.4D-09, -3.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707107 5 N dxx + 15 -0.258825 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.766634D+00 Symmetry=ag + MO Center= 2.0D-16, 2.8D-11, -2.3D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.659980 5 N s 10 -1.268481 5 N dxx + 13 -1.268483 5 N dyy 15 -1.268479 5 N dzz + 2 1.195601 5 N s 1 -0.433863 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.440449D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001437 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.135032D-01 Symmetry=ag + MO Center= -7.4D-16, 4.3D-10, 6.4D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.593010 5 N s 2 0.513257 5 N s + 1 -0.244364 5 N s + + Vector 3 Occ=0.000000D+00 E=-9.979376D-02 Symmetry=b1u + MO Center= 5.2D-32, -5.6D-32, -5.8D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.630646 5 N pz 9 0.523804 5 N pz + + Vector 4 Occ=0.000000D+00 E=-9.978688D-02 Symmetry=b3u + MO Center= -7.6D-16, 6.6D-10, 1.6D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.630656 5 N px 7 0.523793 5 N px + + Vector 5 Occ=0.000000D+00 E=-9.978000D-02 Symmetry=b2u + MO Center= -1.7D-16, -1.6D-09, 1.7D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.630665 5 N py 8 0.523783 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.237293D-01 Symmetry=b1u + MO Center= -1.9D-17, 8.7D-11, 4.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.025918 5 N pz 6 0.963931 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.237412D-01 Symmetry=b3u + MO Center= -4.4D-14, 8.7D-11, 1.6D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.025923 5 N px 4 0.963925 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.237531D-01 Symmetry=b2u + MO Center= 4.0D-21, -1.5D-11, -2.3D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.025928 5 N py 5 0.963919 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.708281D-01 Symmetry=ag + MO Center= 4.6D-14, 3.6D-09, -4.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994794 5 N s 2 -1.284739 5 N s + 10 -0.344116 5 N dxx 13 -0.344118 5 N dyy + 15 -0.344113 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.579273D+00 Symmetry=ag + MO Center= 4.5D-17, -1.8D-10, -8.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707103 5 N dxx + 13 -0.258819 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.579274D+00 Symmetry=b2g + MO Center= 1.9D-17, 3.0D-26, -1.8D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.579277D+00 Symmetry=b3g + MO Center= 4.2D-21, -8.7D-11, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.579280D+00 Symmetry=b1g + MO Center= 1.7D-16, -7.5D-10, -5.7D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.579281D+00 Symmetry=ag + MO Center= -3.9D-17, -2.5D-09, -1.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258819 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.895699D+00 Symmetry=ag + MO Center= -9.6D-17, 2.1D-10, 8.0D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.607338 5 N s 10 -1.259303 5 N dxx + 13 -1.259304 5 N dyy 15 -1.259301 5 N dzz + 2 1.235105 5 N s 1 -0.434374 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.985 0.985 0.985 0.985 0.985 0.985 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.091055 -3.293111 -0.797944 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.091032 -3.293091 -0.797941 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.091079 -3.293132 -0.797947 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.614 -0.100 13.979 + 2 2 2 4 b3g -0.614 -0.100 13.979 + 3 2 2 5 b2g -0.614 -0.100 13.979 + 4 1 5 6 b3u -0.362 0.438 21.765 + 5 1 4 6 b2u -0.362 0.438 21.766 + 6 1 3 6 au -0.362 0.438 21.766 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.5 + 2 12 0 0.43E-01 0.71E-01 0.6 + 3 18 0 0.27E-02 0.14E-02 0.6 + 4 24 2 0.25E-03 0.62E-05 0.6 + 5 28 6 0.92E-04 0.18E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.574446236067 a.u. + = 3.7544 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.430579941 a.u. 11.7167 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.73879 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15667 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05452 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06715 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06021 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06021 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98968 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.05845 + ---------------------------------------------------------------------------- + Root 2 b3g 0.430585906 a.u. 11.7168 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X -0.73878 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15668 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06021 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05452 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06021 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98968 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.05845 + ---------------------------------------------------------------------------- + Root 3 b2g 0.430591870 a.u. 11.7170 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.73878 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15668 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06021 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06021 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05453 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06715 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98968 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.05845 + ---------------------------------------------------------------------------- + Root 4 b2u 0.685508172 a.u. 18.6536 eV + = 3.7544 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.82210 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70674 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70743 + ---------------------------------------------------------------------------- + Root 5 au 0.685508174 a.u. 18.6536 eV + = 3.7544 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.47471 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47445 YZ 0.00000 ZZ -0.94935 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40832 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40810 + ---------------------------------------------------------------------------- + Root 6 b3u 0.685513182 a.u. 18.6538 eV + = 3.7544 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.82209 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70639 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70777 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.574446236067 + Excitation energy = 0.430579940754 + Excited state energy = -54.143866295313 + + + Task times cpu: 3.6s wall: 3.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 105.8 + Time prior to 1st pass: 105.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.2114387005 -5.42D+01 2.62D-02 1.12D-01 105.8 + 1.79D-03 3.94D-03 + d= 0,ls=0.0,diis 2 -54.2492813069 -3.78D-02 5.21D-03 1.00D-02 105.9 + 6.16D-03 1.40D-02 + d= 0,ls=0.0,diis 3 -54.2548101325 -5.53D-03 1.09D-03 1.32D-04 105.9 + 1.80D-03 3.22D-04 + d= 0,ls=0.0,diis 4 -54.2550430327 -2.33D-04 1.58D-04 1.83D-06 106.0 + 3.45D-04 9.67D-06 + d= 0,ls=0.0,diis 5 -54.2550484788 -5.45D-06 1.16D-05 2.46D-08 106.1 + 2.19D-06 2.63D-10 + d= 0,ls=0.0,diis 6 -54.2550484860 -7.22D-09 1.65D-07 3.33D-12 106.1 + 8.09D-08 6.56D-13 + + + Total DFT energy = -54.255048485975 + One electron energy = -73.903738105658 + Coulomb energy = 26.077910537587 + Exchange-Corr. energy = -6.429220917904 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999420459 + + Total iterative time = 0.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.482581D+01 Symmetry=ag + MO Center= -1.9D-18, 5.8D-14, 3.7D-19, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999149 5 N s + + Vector 2 Occ=1.000000D+00 E=-9.363455D-01 Symmetry=ag + MO Center= 5.1D-33, -2.6D-28, -7.8D-33, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600489 5 N s 3 0.475810 5 N s + 1 -0.253427 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.366337D-01 Symmetry=b1u + MO Center= 5.9D-35, -5.1D-35, 1.5D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.785263 5 N pz 9 0.341867 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.366304D-01 Symmetry=b3u + MO Center= -7.0D-17, -9.9D-11, -9.2D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.785270 5 N px 7 0.341858 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.366271D-01 Symmetry=b2u + MO Center= -8.9D-18, -1.1D-10, -3.1D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.785277 5 N py 8 0.341849 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.840756D-01 Symmetry=b1u + MO Center= -9.0D-18, -1.3D-10, 9.0D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.100002 5 N pz 6 -0.842757 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.840885D-01 Symmetry=b3u + MO Center= -4.1D-16, -1.3D-10, -7.6D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.100005 5 N px 4 -0.842751 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.841015D-01 Symmetry=b2u + MO Center= -7.4D-22, -9.7D-14, 3.2D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.100008 5 N py 5 -0.842745 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.758518D-01 Symmetry=ag + MO Center= 4.4D-16, -3.9D-10, -8.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.002350 5 N s 2 -1.269328 5 N s + 10 -0.323808 5 N dxx 13 -0.323811 5 N dyy + 15 -0.323805 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.529536D+00 Symmetry=ag + MO Center= -5.1D-18, 3.3D-11, -3.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.529536D+00 Symmetry=b2g + MO Center= 9.0D-18, 6.8D-28, 1.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.529539D+00 Symmetry=b3g + MO Center= -4.2D-27, 1.3D-10, 3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.529542D+00 Symmetry=b1g + MO Center= 9.3D-18, 2.3D-10, -2.1D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.529543D+00 Symmetry=ag + MO Center= -1.3D-17, 4.6D-10, 2.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.900189D+00 Symmetry=ag + MO Center= 5.7D-17, 1.1D-11, -7.2D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.636659 5 N s 10 -1.264697 5 N dxx + 13 -1.264699 5 N dyy 15 -1.264695 5 N dzz + 2 1.211478 5 N s 1 -0.435176 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.474468D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001505 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.447689D-01 Symmetry=ag + MO Center= -2.1D-16, 2.8D-10, 2.4D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579732 5 N s 2 0.512268 5 N s + 1 -0.242228 5 N s + + Vector 3 Occ=0.000000D+00 E=-2.420492D-03 Symmetry=b1u + MO Center= 7.2D-34, -7.0D-33, -2.2D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.581393 5 N pz 6 0.574713 5 N pz + + Vector 4 Occ=0.000000D+00 E=-2.412903D-03 Symmetry=b3u + MO Center= 1.7D-16, -1.4D-10, 2.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.581383 5 N px 4 0.574723 5 N px + + Vector 5 Occ=0.000000D+00 E=-2.405314D-03 Symmetry=b2u + MO Center= 6.7D-17, 2.2D-10, -3.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.581373 5 N py 5 0.574733 5 N py + + Vector 6 Occ=0.000000D+00 E= 6.280871D-01 Symmetry=b1u + MO Center= -2.6D-19, 5.4D-12, 1.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998290 5 N pz 9 -0.994414 5 N pz + + Vector 7 Occ=0.000000D+00 E= 6.280982D-01 Symmetry=b3u + MO Center= -2.0D-15, 5.4D-12, -8.7D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.998284 5 N px 7 -0.994420 5 N px + + Vector 8 Occ=0.000000D+00 E= 6.281093D-01 Symmetry=b2u + MO Center= 1.0D-22, 2.6D-11, -5.5D-23, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998279 5 N py 8 -0.994426 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.645133D-01 Symmetry=ag + MO Center= 2.0D-15, -1.1D-09, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.007772 5 N s 2 -1.274496 5 N s + 10 -0.352812 5 N dxx 13 -0.352814 5 N dyy + 15 -0.352810 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.693879D+00 Symmetry=ag + MO Center= -1.6D-17, 4.7D-11, -1.1D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.693880D+00 Symmetry=b2g + MO Center= 2.6D-19, -2.6D-35, -2.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.693883D+00 Symmetry=b3g + MO Center= 1.1D-26, -5.4D-12, 3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.693886D+00 Symmetry=b1g + MO Center= -6.8D-17, 1.3D-10, 2.4D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.693887D+00 Symmetry=ag + MO Center= 2.1D-17, 6.6D-10, 3.0D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 3.027917D+00 Symmetry=ag + MO Center= 4.3D-17, -8.6D-11, -3.4D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.595987 5 N s 10 -1.256919 5 N dxx + 13 -1.256921 5 N dyy 15 -1.256918 5 N dzz + 2 1.246078 5 N s 1 -0.435855 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.974 0.974 0.974 0.974 0.974 0.974 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7537 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.118503 -3.325193 -0.793310 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.118479 -3.325172 -0.793307 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.118527 -3.325214 -0.793313 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.645 -0.002 17.479 + 2 2 2 4 b3g -0.645 -0.002 17.479 + 3 2 2 5 b2g -0.645 -0.002 17.480 + 4 1 5 6 b3u -0.437 0.484 25.054 + 5 1 4 6 b2u -0.437 0.484 25.054 + 6 1 3 6 au -0.437 0.484 25.054 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.2 + 2 12 0 0.57E-01 0.66E-01 0.2 + 3 18 0 0.20E-01 0.52E-02 0.2 + 4 24 0 0.40E-02 0.30E-03 0.2 + 5 30 5 0.32E-03 0.45E-05 0.2 + 6 31 6 0.22E-04 0.93E-08 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.255048485975 a.u. + = 3.7537 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.405896744 a.u. 11.0450 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73223 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14508 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06806 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06102 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06102 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98537 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.11179 + ---------------------------------------------------------------------------- + Root 2 b3g 0.405902692 a.u. 11.0452 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.73222 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14508 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06102 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06102 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98537 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.11178 + ---------------------------------------------------------------------------- + Root 3 b2g 0.405908639 a.u. 11.0453 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73222 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14508 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06102 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06102 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06806 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98537 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.11178 + ---------------------------------------------------------------------------- + Root 4 b2u 0.690006411 a.u. 18.7760 eV + = 3.7538 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.82849 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70656 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70759 + ---------------------------------------------------------------------------- + Root 5 au 0.690006417 a.u. 18.7760 eV + = 3.7538 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.47834 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47818 YZ 0.00000 ZZ -0.95673 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40827 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40814 + ---------------------------------------------------------------------------- + Root 6 b3u 0.690011487 a.u. 18.7762 eV + = 3.7538 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.82849 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70604 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70810 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.255048485975 + Excitation energy = 0.405896744089 + Excited state energy = -53.849151741886 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 107.5 + Time prior to 1st pass: 107.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5337038754 -5.45D+01 2.75D-02 1.16D-01 107.6 + 2.80D-03 3.92D-03 + d= 0,ls=0.0,diis 2 -54.5740464307 -4.03D-02 5.65D-03 1.18D-02 107.7 + 6.00D-03 1.41D-02 + d= 0,ls=0.0,diis 3 -54.5800719224 -6.03D-03 7.94D-04 6.18D-05 107.8 + 1.63D-03 2.87D-04 + d= 0,ls=0.0,diis 4 -54.5802293401 -1.57D-04 9.39D-05 1.06D-06 107.9 + 1.51D-04 2.00D-06 + d= 0,ls=0.0,diis 5 -54.5802306994 -1.36D-06 7.09D-06 9.36D-09 108.0 + 9.58D-07 2.78D-10 + d= 0,ls=0.0,diis 6 -54.5802307022 -2.78D-09 1.50D-07 3.68D-12 108.1 + 6.95D-08 9.53D-13 + + + Total DFT energy = -54.580230702184 + One electron energy = -73.957687802899 + Coulomb energy = 26.144310563409 + Exchange-Corr. energy = -6.766853462694 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999427401 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.491542D+01 Symmetry=ag + MO Center= -3.3D-18, 2.0D-12, 3.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000271 5 N s + + Vector 2 Occ=1.000000D+00 E=-9.420984D-01 Symmetry=ag + MO Center= -2.3D-33, -2.5D-30, 2.5D-33, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.607247 5 N s 3 0.473186 5 N s + 1 -0.253132 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.375695D-01 Symmetry=b1u + MO Center= 5.9D-34, 3.3D-34, 3.8D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.786820 5 N pz 9 0.339832 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.375662D-01 Symmetry=b3u + MO Center= -6.8D-17, -4.5D-10, -1.5D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.786827 5 N px 7 0.339823 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.375629D-01 Symmetry=b2u + MO Center= 1.9D-17, -5.8D-10, -3.4D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.786834 5 N py 8 0.339814 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.824348D-01 Symmetry=b1u + MO Center= 7.8D-18, -7.7D-10, 6.4D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.100633 5 N pz 6 -0.841304 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.824477D-01 Symmetry=b3u + MO Center= -5.0D-15, -7.7D-10, -1.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.100635 5 N px 4 -0.841297 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.824606D-01 Symmetry=b2u + MO Center= -2.4D-20, -1.4D-12, 1.3D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.100638 5 N py 5 -0.841291 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.745876D-01 Symmetry=ag + MO Center= 4.8D-15, -2.2D-09, -6.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.002239 5 N s 2 -1.268614 5 N s + 10 -0.322546 5 N dxx 13 -0.322549 5 N dyy + 15 -0.322543 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.530186D+00 Symmetry=ag + MO Center= 6.3D-17, 1.8D-10, 5.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965929 5 N dzz 10 -0.707103 5 N dxx + 13 -0.258817 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.530187D+00 Symmetry=b2g + MO Center= -7.8D-18, 1.1D-26, 2.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.530190D+00 Symmetry=b3g + MO Center= -5.3D-20, 7.7D-10, 3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.530193D+00 Symmetry=b1g + MO Center= -1.9D-17, 1.2D-09, -2.0D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.530193D+00 Symmetry=ag + MO Center= -2.0D-17, 2.5D-09, 2.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258821 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.891762D+00 Symmetry=ag + MO Center= 2.4D-16, 7.1D-11, -2.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.637546 5 N s 10 -1.265020 5 N dxx + 13 -1.265022 5 N dyy 15 -1.265019 5 N dzz + 2 1.208863 5 N s 1 -0.432849 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.484570D+01 Symmetry=ag + MO Center= 2.5D-18, 2.1D-12, -2.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002156 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.816556D-01 Symmetry=ag + MO Center= -3.2D-17, 1.1D-09, 1.5D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.571627 5 N s 2 0.526524 5 N s + 1 -0.243510 5 N s + + Vector 3 Occ=0.000000D+00 E=-3.314294D-02 Symmetry=b1u + MO Center= 3.4D-17, -6.5D-10, 1.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.588060 5 N pz 9 0.567994 5 N pz + + Vector 4 Occ=0.000000D+00 E=-3.313552D-02 Symmetry=b3u + MO Center= 1.2D-17, 1.1D-27, 2.7D-27, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.588070 5 N px 7 0.567984 5 N px + + Vector 5 Occ=0.000000D+00 E=-3.312810D-02 Symmetry=b2u + MO Center= 2.7D-17, 1.7D-09, -3.4D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.588079 5 N py 8 0.567974 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.933716D-01 Symmetry=b1u + MO Center= 2.0D-19, -8.4D-12, 7.1D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.002128 5 N pz 6 0.990487 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.933829D-01 Symmetry=b3u + MO Center= -5.9D-14, -8.4D-12, -8.5D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.002134 5 N px 4 0.990481 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.933941D-01 Symmetry=b2u + MO Center= 1.2D-20, 1.0D-10, -7.1D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.002139 5 N py 5 0.990475 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.346120D-01 Symmetry=ag + MO Center= 5.9D-14, -6.1D-09, -7.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.007230 5 N s 2 -1.274400 5 N s + 10 -0.349121 5 N dxx 13 -0.349123 5 N dyy + 15 -0.349119 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.666379D+00 Symmetry=ag + MO Center= 8.9D-20, 2.4D-10, -2.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258818 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.666380D+00 Symmetry=b2g + MO Center= -3.5D-17, 1.1D-32, 8.5D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.666383D+00 Symmetry=b3g + MO Center= -2.3D-34, 6.6D-10, 3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.666386D+00 Symmetry=b1g + MO Center= -2.4D-17, 8.4D-12, 5.5D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.666386D+00 Symmetry=ag + MO Center= -2.9D-18, 3.4D-09, -7.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707110 5 N dxx + 15 -0.258820 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.984577D+00 Symmetry=ag + MO Center= 1.9D-16, -4.1D-10, -2.3D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.599580 5 N s 10 -1.257938 5 N dxx + 13 -1.257939 5 N dyy 15 -1.257936 5 N dzz + 2 1.240212 5 N s 1 -0.433715 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.977 0.977 0.977 0.977 0.977 0.977 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.092872 -3.310096 -0.782776 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.092848 -3.310075 -0.782773 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.092895 -3.310117 -0.782779 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.682 -0.033 17.647 + 2 2 2 4 b3g -0.682 -0.033 17.647 + 3 2 2 5 b2g -0.682 -0.033 17.647 + 4 1 5 6 b3u -0.438 0.482 25.034 + 5 1 4 6 b2u -0.438 0.482 25.035 + 6 1 3 6 au -0.438 0.482 25.035 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.59E-01 0.68E-01 0.4 + 3 18 0 0.15E-01 0.58E-02 0.4 + 4 24 0 0.28E-02 0.16E-03 0.4 + 5 30 5 0.22E-03 0.23E-05 0.4 + 6 31 6 0.23E-04 0.45E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.580230702184 a.u. + = 3.7532 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.429498784 a.u. 11.6873 eV + = 3.7541 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73481 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15460 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05355 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06534 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.05858 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.05858 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98619 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.10533 + ---------------------------------------------------------------------------- + Root 2 b3g 0.429504627 a.u. 11.6874 eV + = 3.7541 + ---------------------------------------------------------------------------- + Transition Moments X 0.73480 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15460 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.05858 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05355 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.05858 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98619 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.10533 + ---------------------------------------------------------------------------- + Root 3 b2g 0.429510469 a.u. 11.6876 eV + = 3.7541 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.73480 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15460 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.05858 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.05858 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05355 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06534 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98619 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.10533 + ---------------------------------------------------------------------------- + Root 4 b2u 0.686388108 a.u. 18.6776 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.82581 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70665 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70748 + ---------------------------------------------------------------------------- + Root 5 au 0.686388112 a.u. 18.6776 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.47679 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47664 YZ 0.00000 ZZ -0.95362 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40826 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40814 + ---------------------------------------------------------------------------- + Root 6 b3u 0.686393235 a.u. 18.6777 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.82580 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70623 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70789 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.580230702184 + Excitation energy = 0.429498784435 + Excited state energy = -54.150731917749 + + + Task times cpu: 3.0s wall: 3.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 110.5 + Time prior to 1st pass: 110.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5375553554 -5.45D+01 2.78D-02 1.12D-01 110.6 + 2.96D-03 3.14D-03 + d= 0,ls=0.0,diis 2 -54.5761296020 -3.86D-02 6.03D-03 1.30D-02 110.7 + 5.78D-03 1.40D-02 + d= 0,ls=0.0,diis 3 -54.5824860193 -6.36D-03 7.10D-04 4.66D-05 110.9 + 1.58D-03 3.06D-04 + d= 0,ls=0.0,diis 4 -54.5826391568 -1.53D-04 1.11D-04 1.28D-06 111.0 + 2.04D-04 3.51D-06 + d= 0,ls=0.0,diis 5 -54.5826413846 -2.23D-06 7.60D-06 1.17D-08 111.1 + 1.69D-06 1.52D-10 + d= 0,ls=0.0,diis 6 -54.5826413879 -3.28D-09 1.37D-07 2.07D-12 111.2 + 5.25D-08 3.31D-13 + + + Total DFT energy = -54.582641387908 + One electron energy = -73.955050667867 + Coulomb energy = 26.140501075886 + Exchange-Corr. energy = -6.768091795927 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999424009 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.479581D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000148 5 N s + + Vector 2 Occ=1.000000D+00 E=-9.223989D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603613 5 N s 3 0.470385 5 N s + 1 -0.252156 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.272291D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.786193 5 N pz 9 0.340653 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.272256D-01 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.786199 5 N px 7 0.340644 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.272221D-01 Symmetry=b2u + MO Center= 8.7D-18, 2.4D-11, 5.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.786206 5 N py 8 0.340635 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.685378D-01 Symmetry=b1u + MO Center= -8.0D-18, 3.3D-11, -3.9D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.100379 5 N pz 6 -0.841890 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.685509D-01 Symmetry=b3u + MO Center= 4.4D-15, 3.3D-11, 8.9D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.100382 5 N px 4 -0.841884 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.685640D-01 Symmetry=b2u + MO Center= -2.3D-22, -5.1D-26, 1.8D-22, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.100384 5 N py 5 -0.841878 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.569405D-01 Symmetry=ag + MO Center= -4.6D-15, 1.1D-10, 4.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.996945 5 N s 2 -1.272657 5 N s + 10 -0.318676 5 N dxx 13 -0.318679 5 N dyy + 15 -0.318672 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.490246D+00 Symmetry=ag + MO Center= 5.3D-18, -8.6D-12, -1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.490247D+00 Symmetry=b2g + MO Center= 8.0D-18, -2.9D-27, -8.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.490250D+00 Symmetry=b3g + MO Center= 4.3D-27, -3.3D-11, -5.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.490253D+00 Symmetry=b1g + MO Center= -8.8D-18, -3.3D-11, -7.0D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.490253D+00 Symmetry=ag + MO Center= 4.7D-18, -1.2D-10, 1.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.855099D+00 Symmetry=ag + MO Center= 1.8D-16, -2.4D-12, -1.6D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.644802 5 N s 10 -1.265988 5 N dxx + 13 -1.265990 5 N dyy 15 -1.265987 5 N dzz + 2 1.206430 5 N s 1 -0.433556 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.472329D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002220 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.592415D-01 Symmetry=ag + MO Center= -1.0D-15, -7.0D-11, 9.2D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.554779 5 N s 2 0.531264 5 N s + 1 -0.242675 5 N s + + Vector 3 Occ=0.000000D+00 E=-3.726443D-02 Symmetry=b1u + MO Center= -4.1D-34, -1.3D-31, -8.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.611888 5 N pz 9 0.543544 5 N pz + + Vector 4 Occ=0.000000D+00 E=-3.725718D-02 Symmetry=b3u + MO Center= -1.9D-16, -8.4D-12, -3.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.611898 5 N px 7 0.543534 5 N px + + Vector 5 Occ=0.000000D+00 E=-3.724994D-02 Symmetry=b2u + MO Center= 3.3D-17, 7.5D-11, -4.8D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.611907 5 N py 8 0.543524 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.972758D-01 Symmetry=b1u + MO Center= -4.0D-19, 2.2D-14, 5.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.015597 5 N pz 6 0.975946 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.972874D-01 Symmetry=b3u + MO Center= -4.9D-14, 2.2D-14, 9.6D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.015603 5 N px 4 0.975940 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.972990D-01 Symmetry=b2u + MO Center= -3.7D-18, 9.5D-11, 1.4D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.015608 5 N py 5 0.975934 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.452249D-01 Symmetry=ag + MO Center= 5.0D-14, -1.1D-10, -4.9D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.005656 5 N s 2 -1.275027 5 N s + 10 -0.345114 5 N dxx 13 -0.345116 5 N dyy + 15 -0.345111 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.645012D+00 Symmetry=ag + MO Center= 8.4D-17, 1.3D-12, -1.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.645012D+00 Symmetry=b2g + MO Center= 4.0D-19, -2.9D-26, 3.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.645016D+00 Symmetry=b3g + MO Center= -2.2D-25, -2.2D-14, 4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.645019D+00 Symmetry=b1g + MO Center= -2.9D-17, 8.3D-12, 3.5D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.645020D+00 Symmetry=ag + MO Center= 7.7D-17, 1.8D-11, 3.1D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.977461D+00 Symmetry=ag + MO Center= 4.0D-16, -1.0D-11, -3.9D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.607466 5 N s 10 -1.259047 5 N dxx + 13 -1.259048 5 N dyy 15 -1.259045 5 N dzz + 2 1.237542 5 N s 1 -0.434045 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.982 0.982 0.982 0.982 0.982 0.982 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.089432 -3.315408 -0.774024 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.089408 -3.315387 -0.774021 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.089456 -3.315429 -0.774027 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.659 -0.037 16.925 + 2 2 2 4 b3g -0.659 -0.037 16.925 + 3 2 2 5 b2g -0.659 -0.037 16.925 + 4 1 5 6 b3u -0.427 0.469 24.375 + 5 1 4 6 b2u -0.427 0.469 24.375 + 6 1 3 6 au -0.427 0.469 24.375 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.53E-01 0.65E-01 0.5 + 3 18 0 0.14E-01 0.55E-02 0.5 + 4 24 0 0.25E-02 0.15E-03 0.5 + 5 30 5 0.18E-03 0.16E-05 0.5 + 6 31 6 0.17E-04 0.32E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.582641387908 a.u. + = 3.7525 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.414996637 a.u. 11.2926 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72357 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14485 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05399 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06819 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06114 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06114 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98689 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.09245 + ---------------------------------------------------------------------------- + Root 2 b3g 0.415002413 a.u. 11.2928 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.72356 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14485 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06114 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05399 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06114 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98689 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.09244 + ---------------------------------------------------------------------------- + Root 3 b2g 0.415008188 a.u. 11.2930 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72356 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14485 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06114 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06114 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05400 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06819 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98689 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.09244 + ---------------------------------------------------------------------------- + Root 4 b2u 0.691605478 a.u. 18.8196 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.82844 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70669 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70742 + ---------------------------------------------------------------------------- + Root 5 au 0.691605482 a.u. 18.8196 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.47832 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47815 YZ 0.00000 ZZ -0.95667 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81646 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40827 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40813 + ---------------------------------------------------------------------------- + Root 6 b3u 0.691610582 a.u. 18.8197 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.82844 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70632 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70779 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.582641387908 + Excitation energy = 0.414996637325 + Excited state energy = -54.167644750583 + + + Task times cpu: 3.7s wall: 3.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 114.1 + Time prior to 1st pass: 114.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.4818985300 -5.45D+01 3.44D-02 1.15D-01 114.3 + 3.51D-03 1.18D-02 + d= 0,ls=0.0,diis 2 -54.5025192441 -2.06D-02 1.41D-02 4.94D-02 114.4 + 7.24D-03 2.29D-02 + d= 0,ls=0.0,diis 3 -54.5233211862 -2.08D-02 7.57D-04 1.26D-04 114.5 + 2.45D-04 1.38D-05 + d= 0,ls=0.0,diis 4 -54.5233674494 -4.63D-05 1.15D-05 1.77D-07 114.6 + 6.70D-05 9.03D-07 + d= 0,ls=0.0,diis 5 -54.5233677223 -2.73D-07 6.79D-07 1.11D-10 114.7 + 4.10D-07 1.00D-10 + + + Total DFT energy = -54.523367722255 + One electron energy = -73.892777864007 + Coulomb energy = 26.061854235355 + Exchange-Corr. energy = -6.692444093602 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999398589 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.411540D+01 Symmetry=ag + MO Center= -6.1D-18, -9.7D-13, 7.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999174 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.264305D-01 Symmetry=ag + MO Center= 2.6D-32, -1.3D-27, -2.8D-32, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.598245 5 N s 3 0.485818 5 N s + 1 -0.253402 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.022965D-01 Symmetry=b1u + MO Center= 4.7D-17, -4.8D-10, -1.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.780399 5 N pz 9 0.348193 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.022921D-01 Symmetry=b3u + MO Center= 1.5D-17, -4.7D-10, -1.3D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.780406 5 N px 7 0.348184 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.022877D-01 Symmetry=b2u + MO Center= 4.0D-17, -4.1D-10, -6.8D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780413 5 N py 8 0.348175 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.819117D-01 Symmetry=b1u + MO Center= 8.6D-33, -2.3D-26, -1.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098016 5 N pz 6 -0.847264 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.819253D-01 Symmetry=b3u + MO Center= -1.2D-15, -4.0D-10, -6.3D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098019 5 N px 4 -0.847257 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.819388D-01 Symmetry=b2u + MO Center= -9.7D-21, 2.2D-13, 2.1D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098022 5 N py 5 -0.847251 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.755503D-01 Symmetry=ag + MO Center= 9.2D-16, -1.3D-09, -3.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.976241 5 N s 2 -1.289195 5 N s + 10 -0.305077 5 N dxx 13 -0.305081 5 N dyy + 15 -0.305074 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.365783D+00 Symmetry=ag + MO Center= -2.5D-17, 1.1D-10, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.365783D+00 Symmetry=b2g + MO Center= -4.7D-17, 8.2D-28, 1.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.365786D+00 Symmetry=b3g + MO Center= 6.6D-21, 4.8D-10, 6.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.365789D+00 Symmetry=b1g + MO Center= -4.1D-17, 8.7D-10, 3.0D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.365790D+00 Symmetry=ag + MO Center= -2.6D-17, 1.6D-09, 1.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.670914D+00 Symmetry=ag + MO Center= 3.3D-16, 1.5D-11, 2.3D-18, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.665200 5 N s 10 -1.269359 5 N dxx + 13 -1.269361 5 N dyy 15 -1.269357 5 N dzz + 2 1.191441 5 N s 1 -0.434343 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405817D+01 Symmetry=ag + MO Center= -2.9D-18, -7.1D-13, 2.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000426 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.588077D-01 Symmetry=ag + MO Center= -8.1D-33, 5.2D-28, 9.2D-33, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561340 5 N s 2 0.538281 5 N s + 1 -0.247600 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.478247D-01 Symmetry=b1u + MO Center= 7.9D-18, -1.5D-10, 6.2D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.703286 5 N pz 9 0.442915 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.478186D-01 Symmetry=b3u + MO Center= -3.5D-18, 3.7D-28, 3.0D-28, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.703294 5 N px 7 0.442906 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.478125D-01 Symmetry=b2u + MO Center= -4.0D-18, -3.2D-11, -5.2D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.703302 5 N py 8 0.442896 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.789457D-01 Symmetry=b1u + MO Center= 1.6D-18, -6.3D-11, 3.1D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.063346 5 N pz 6 -0.912287 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.789585D-01 Symmetry=b3u + MO Center= -3.0D-14, -6.3D-11, -3.0D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.063350 5 N px 4 -0.912280 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.789713D-01 Symmetry=b2u + MO Center= -7.4D-21, 2.9D-13, 4.4D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.063354 5 N py 5 -0.912274 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.673321D-01 Symmetry=ag + MO Center= 2.9D-14, -5.6D-10, -3.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.985989 5 N s 2 -1.289863 5 N s + 10 -0.329472 5 N dxx 13 -0.329474 5 N dyy + 15 -0.329469 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.516292D+00 Symmetry=ag + MO Center= 2.1D-18, 4.2D-11, 2.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.516293D+00 Symmetry=b2g + MO Center= -9.4D-18, 1.5D-27, 3.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.516296D+00 Symmetry=b3g + MO Center= -6.4D-20, 2.1D-10, 5.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.516300D+00 Symmetry=b1g + MO Center= 4.0D-18, 6.3D-11, -3.1D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.516300D+00 Symmetry=ag + MO Center= -1.6D-18, 5.7D-10, 7.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.817405D+00 Symmetry=ag + MO Center= 4.3D-16, -2.2D-11, -4.8D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.629466 5 N s 10 -1.263236 5 N dxx + 13 -1.263238 5 N dyy 15 -1.263234 5 N dzz + 2 1.219010 5 N s 1 -0.434676 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.996 0.996 0.996 0.996 0.996 0.996 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.136227 -3.363311 -0.772916 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.136203 -3.363290 -0.772913 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.136252 -3.363333 -0.772919 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.559 -0.148 11.183 + 2 2 2 4 b3g -0.559 -0.148 11.184 + 3 2 2 5 b2g -0.559 -0.148 11.184 + 4 1 5 6 b3u -0.302 0.382 18.618 + 5 1 4 6 b2u -0.302 0.382 18.618 + 6 1 3 6 au -0.302 0.382 18.618 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.51E-01 0.72E-01 0.3 + 3 18 0 0.77E-02 0.31E-02 0.3 + 4 24 5 0.35E-03 0.40E-04 0.3 + 5 25 6 0.71E-05 0.86E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.523367722255 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.417747245 a.u. 11.3675 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72372 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14587 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05575 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06837 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06130 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06130 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99089 + ---------------------------------------------------------------------------- + Root 2 b3g 0.417752921 a.u. 11.3676 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X -0.72372 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14587 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06130 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05575 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05005 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05005 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06130 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99089 + ---------------------------------------------------------------------------- + Root 3 b2g 0.417758596 a.u. 11.3678 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72371 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14587 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06130 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06130 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05576 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06838 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99089 + ---------------------------------------------------------------------------- + Root 4 b2u 0.667812572 a.u. 18.1721 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.84051 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70667 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70744 + ---------------------------------------------------------------------------- + Root 5 au 0.667812574 a.u. 18.1721 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48563 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48478 YZ 0.00000 ZZ 0.97060 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40856 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40784 + ---------------------------------------------------------------------------- + Root 6 b3u 0.667817231 a.u. 18.1722 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.84050 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70628 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70783 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.523367722255 + Excitation energy = 0.417747245498 + Excited state energy = -54.105620476757 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 116.1 + Time prior to 1st pass: 116.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5368782183 -5.45D+01 3.42D-02 1.12D-01 116.3 + 3.43D-03 8.32D-03 + d= 0,ls=0.0,diis 2 -54.5581707992 -2.13D-02 1.36D-02 4.73D-02 116.4 + 7.07D-03 2.24D-02 + d= 0,ls=0.0,diis 3 -54.5781604177 -2.00D-02 5.82D-04 5.79D-05 116.5 + 3.74D-04 2.48D-05 + d= 0,ls=0.0,diis 4 -54.5781905305 -3.01D-05 1.68D-05 2.90D-07 116.6 + 7.63D-05 1.38D-06 + d= 0,ls=0.0,diis 5 -54.5781909303 -4.00D-07 8.16D-07 1.29D-10 116.7 + 2.76D-07 5.92D-11 + + + Total DFT energy = -54.578190930283 + One electron energy = -73.899624533694 + Coulomb energy = 26.070940140918 + Exchange-Corr. energy = -6.749506537507 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999399617 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.412184D+01 Symmetry=ag + MO Center= -8.7D-18, 1.8D-12, 1.0D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999454 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.273256D-01 Symmetry=ag + MO Center= -1.2D-15, 6.7D-10, 2.0D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.599533 5 N s 3 0.482171 5 N s + 1 -0.252945 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.005781D-01 Symmetry=b1u + MO Center= 2.2D-17, -2.9D-10, -1.6D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.780681 5 N pz 9 0.347828 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.005737D-01 Symmetry=b3u + MO Center= 1.0D-15, -2.9D-10, 9.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.780688 5 N px 7 0.347819 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.005693D-01 Symmetry=b2u + MO Center= 1.0D-20, -8.3D-10, 2.8D-21, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780694 5 N py 8 0.347810 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.875543D-01 Symmetry=b1u + MO Center= -2.9D-17, -5.2D-10, 4.2D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098132 5 N pz 6 -0.847004 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.875678D-01 Symmetry=b3u + MO Center= 4.4D-16, -5.2D-10, 1.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098135 5 N px 4 -0.846998 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.875814D-01 Symmetry=b2u + MO Center= -6.4D-21, 1.6D-10, 4.8D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098138 5 N py 5 -0.846991 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.799250D-01 Symmetry=ag + MO Center= -4.9D-16, 2.0D-25, -4.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975140 5 N s 2 -1.289620 5 N s + 10 -0.303702 5 N dxx 13 -0.303705 5 N dyy + 15 -0.303698 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.364381D+00 Symmetry=ag + MO Center= -3.7D-17, -6.9D-26, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.364381D+00 Symmetry=b2g + MO Center= 7.3D-18, 7.9D-27, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.364384D+00 Symmetry=b3g + MO Center= -1.1D-19, 8.1D-10, -1.8D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.364388D+00 Symmetry=b1g + MO Center= -5.3D-19, 8.1D-10, 5.5D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.364388D+00 Symmetry=ag + MO Center= -4.7D-17, 9.1D-26, -5.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.672445D+00 Symmetry=ag + MO Center= 3.6D-16, 1.4D-25, -4.6D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.667564 5 N s 10 -1.269684 5 N dxx + 13 -1.269686 5 N dyy 15 -1.269683 5 N dzz + 2 1.190338 5 N s 1 -0.433971 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406856D+01 Symmetry=ag + MO Center= -4.1D-18, 1.3D-12, 5.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000907 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.580624D-01 Symmetry=ag + MO Center= 9.9D-34, 4.0D-29, -1.1D-33, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.556168 5 N s 2 0.537972 5 N s + 1 -0.246405 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.437902D-01 Symmetry=b1u + MO Center= 5.6D-17, 5.8D-11, 1.4D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.697749 5 N pz 9 0.449346 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.437840D-01 Symmetry=b3u + MO Center= -1.2D-15, 5.8D-11, 1.0D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.697757 5 N px 7 0.449337 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.437778D-01 Symmetry=b2u + MO Center= 5.2D-17, 3.1D-10, 6.7D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697765 5 N py 8 0.449327 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.832220D-01 Symmetry=b1u + MO Center= -1.3D-18, -8.4D-11, 5.7D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.060644 5 N pz 6 -0.916528 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.832348D-01 Symmetry=b3u + MO Center= 9.7D-18, -6.8D-27, 2.1D-27, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.060648 5 N px 4 -0.916522 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.832476D-01 Symmetry=b2u + MO Center= 1.4D-26, -8.1D-13, 1.0D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.060652 5 N py 5 -0.916516 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.704109D-01 Symmetry=ag + MO Center= 1.2D-15, -6.4D-10, -5.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.990696 5 N s 2 -1.286181 5 N s + 10 -0.332571 5 N dxx 13 -0.332574 5 N dyy + 15 -0.332569 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.514816D+00 Symmetry=ag + MO Center= -3.4D-17, 2.4D-11, -1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.514817D+00 Symmetry=b2g + MO Center= -5.5D-17, -1.3D-26, -1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.514820D+00 Symmetry=b3g + MO Center= -5.7D-21, 2.7D-11, -6.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.514824D+00 Symmetry=b1g + MO Center= -5.2D-17, -5.8D-11, 4.6D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.514824D+00 Symmetry=ag + MO Center= -1.3D-17, 3.4D-10, -3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.825316D+00 Symmetry=ag + MO Center= 1.8D-17, -2.9D-11, -7.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.625487 5 N s 10 -1.262426 5 N dxx + 13 -1.262428 5 N dyy 15 -1.262424 5 N dzz + 2 1.223030 5 N s 1 -0.434434 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.996 0.996 0.996 0.996 0.996 0.996 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.130643 -3.359504 -0.771139 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.130618 -3.359482 -0.771136 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.130667 -3.359525 -0.771142 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.558 -0.144 11.273 + 2 2 2 4 b3g -0.558 -0.144 11.273 + 3 2 2 5 b2g -0.558 -0.144 11.273 + 4 1 5 6 b3u -0.301 0.388 18.725 + 5 1 4 6 b2u -0.301 0.388 18.725 + 6 1 3 6 au -0.301 0.388 18.725 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.48E-01 0.72E-01 0.3 + 3 18 0 0.66E-02 0.27E-02 0.3 + 4 24 5 0.30E-03 0.29E-04 0.3 + 5 25 6 0.86E-05 0.61E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.578190930283 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.418012761 a.u. 11.3747 eV + = 3.7514 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72256 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14549 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05560 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06860 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06151 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06151 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99085 + ---------------------------------------------------------------------------- + Root 2 b3g 0.418018452 a.u. 11.3749 eV + = 3.7514 + ---------------------------------------------------------------------------- + Transition Moments X 0.72255 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14549 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06151 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05560 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05022 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05022 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06151 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99085 + ---------------------------------------------------------------------------- + Root 3 b2g 0.418024143 a.u. 11.3750 eV + = 3.7514 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72255 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14549 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06151 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06151 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05560 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06860 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99085 + ---------------------------------------------------------------------------- + Root 4 b2u 0.668940612 a.u. 18.2028 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.84008 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70672 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70738 + ---------------------------------------------------------------------------- + Root 5 au 0.668940614 a.u. 18.2028 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48531 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48460 YZ 0.00000 ZZ 0.97011 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40849 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40790 + ---------------------------------------------------------------------------- + Root 6 b3u 0.668945321 a.u. 18.2029 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.84008 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70639 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70771 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.578190930283 + Excitation energy = 0.418012760574 + Excited state energy = -54.160178169708 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 118.1 + Time prior to 1st pass: 118.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5536685319 -5.46D+01 3.41D-02 1.11D-01 118.2 + 3.47D-03 8.42D-03 + d= 0,ls=0.0,diis 2 -54.5748924342 -2.12D-02 1.36D-02 4.76D-02 118.3 + 7.13D-03 2.24D-02 + d= 0,ls=0.0,diis 3 -54.5949403776 -2.00D-02 6.29D-04 6.62D-05 118.5 + 2.95D-04 2.21D-05 + d= 0,ls=0.0,diis 4 -54.5949719906 -3.16D-05 3.18D-05 5.37D-07 118.6 + 7.07D-05 1.46D-06 + d= 0,ls=0.0,diis 5 -54.5949724572 -4.67D-07 9.24D-07 1.37D-10 118.7 + 1.91D-07 2.91D-11 + + + Total DFT energy = -54.594972457210 + One electron energy = -73.899152229441 + Coulomb energy = 26.070653394250 + Exchange-Corr. energy = -6.766473622018 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999398494 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.412514D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999558 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.279554D-01 Symmetry=ag + MO Center= -1.7D-15, 6.7D-10, 1.1D-15, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.600459 5 N s 3 0.480471 5 N s + 1 -0.252828 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.003550D-01 Symmetry=b1u + MO Center= -4.5D-17, -2.1D-10, -7.0D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.780421 5 N pz 9 0.348164 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.003506D-01 Symmetry=b3u + MO Center= 1.4D-15, 3.1D-28, 2.6D-26, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.780428 5 N px 7 0.348155 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.003462D-01 Symmetry=b2u + MO Center= -5.1D-17, -1.0D-09, -5.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780435 5 N py 8 0.348147 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.872638D-01 Symmetry=b1u + MO Center= 6.4D-19, -4.1D-10, 5.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098025 5 N pz 6 -0.847243 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.872773D-01 Symmetry=b3u + MO Center= 2.7D-16, -1.1D-28, 1.1D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098028 5 N px 4 -0.847237 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.872908D-01 Symmetry=b2u + MO Center= -2.3D-26, 1.3D-10, 5.8D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098031 5 N py 5 -0.847231 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.811785D-01 Symmetry=ag + MO Center= 6.6D-31, -1.2D-09, -5.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.975409 5 N s 2 -1.289225 5 N s + 10 -0.303613 5 N dxx 13 -0.303616 5 N dyy + 15 -0.303609 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.363801D+00 Symmetry=ag + MO Center= -5.2D-21, 9.2D-11, -7.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.363802D+00 Symmetry=b2g + MO Center= 4.5D-17, -8.2D-28, 7.2D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.363805D+00 Symmetry=b3g + MO Center= 9.4D-21, 6.2D-10, 5.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.363808D+00 Symmetry=b1g + MO Center= 5.2D-17, -1.8D-25, 8.4D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.363808D+00 Symmetry=ag + MO Center= -8.9D-19, 1.3D-09, -5.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.672083D+00 Symmetry=ag + MO Center= -4.6D-25, 1.3D-11, -5.4D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.667735 5 N s 10 -1.269704 5 N dxx + 13 -1.269706 5 N dyy 15 -1.269702 5 N dzz + 2 1.190299 5 N s 1 -0.433824 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.407346D+01 Symmetry=ag + MO Center= -2.6D-18, 1.4D-12, 1.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000964 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.588198D-01 Symmetry=ag + MO Center= -1.8D-15, 1.5D-09, 6.8D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.558770 5 N s 2 0.538236 5 N s + 1 -0.246680 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.447632D-01 Symmetry=b1u + MO Center= -7.1D-17, 7.5D-11, 6.1D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.695495 5 N pz 9 0.451950 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.447569D-01 Symmetry=b3u + MO Center= 1.6D-15, 2.0D-27, 2.6D-25, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.695504 5 N px 7 0.451941 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.447507D-01 Symmetry=b2u + MO Center= -1.0D-16, -1.3D-09, -1.3D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.695512 5 N py 8 0.451931 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.785743D-01 Symmetry=b1u + MO Center= 2.8D-18, -6.8D-11, 4.4D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.059537 5 N pz 6 -0.918240 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.785871D-01 Symmetry=b3u + MO Center= 1.9D-16, -8.7D-28, 3.6D-26, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.059541 5 N px 4 -0.918233 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.785998D-01 Symmetry=b2u + MO Center= -3.9D-27, 8.6D-11, -1.8D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.059545 5 N py 5 -0.918227 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.641091D-01 Symmetry=ag + MO Center= -3.5D-32, -5.1D-10, -4.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.993662 5 N s 2 -1.284016 5 N s + 10 -0.335140 5 N dxx 13 -0.335143 5 N dyy + 15 -0.335138 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.516054D+00 Symmetry=ag + MO Center= 1.0D-21, 1.7D-11, 8.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.516055D+00 Symmetry=b2g + MO Center= 6.9D-17, 2.1D-26, 2.1D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.516058D+00 Symmetry=b3g + MO Center= 1.7D-21, -6.9D-12, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.516062D+00 Symmetry=b1g + MO Center= 1.0D-16, -1.2D-25, 3.2D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.516062D+00 Symmetry=ag + MO Center= 1.1D-20, 2.4D-10, 1.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.824079D+00 Symmetry=ag + MO Center= -2.3D-26, -2.3D-11, -6.0D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.620952 5 N s 10 -1.261743 5 N dxx + 13 -1.261745 5 N dyy 15 -1.261741 5 N dzz + 2 1.225187 5 N s 1 -0.434229 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.995 0.995 0.995 0.995 0.995 0.995 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.132243 -3.360283 -0.771960 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.132218 -3.360262 -0.771957 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.132267 -3.360305 -0.771963 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.559 -0.145 11.267 + 2 2 2 4 b3g -0.559 -0.145 11.267 + 3 2 2 5 b2g -0.559 -0.145 11.267 + 4 1 5 6 b3u -0.300 0.387 18.711 + 5 1 4 6 b2u -0.300 0.387 18.711 + 6 1 3 6 au -0.300 0.387 18.711 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.49E-01 0.72E-01 0.3 + 3 18 0 0.73E-02 0.30E-02 0.3 + 4 24 5 0.35E-03 0.35E-04 0.3 + 5 25 6 0.93E-05 0.82E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.594972457210 a.u. + = 3.7519 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.419644731 a.u. 11.4191 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72293 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14621 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05511 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06867 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06157 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06157 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99085 + ---------------------------------------------------------------------------- + Root 2 b3g 0.419650456 a.u. 11.4193 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.72293 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14621 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06157 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05512 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05027 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05027 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06157 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99085 + ---------------------------------------------------------------------------- + Root 3 b2g 0.419656181 a.u. 11.4194 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72292 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14621 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06157 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06157 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05512 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06868 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99085 + ---------------------------------------------------------------------------- + Root 4 b2u 0.669615161 a.u. 18.2212 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.84065 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70670 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70740 + ---------------------------------------------------------------------------- + Root 5 au 0.669615163 a.u. 18.2212 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48567 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48490 YZ 0.00000 ZZ 0.97076 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40852 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40788 + ---------------------------------------------------------------------------- + Root 6 b3u 0.669619843 a.u. 18.2213 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.84064 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70635 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70775 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.594972457210 + Excitation energy = 0.419644731077 + Excited state energy = -54.175327726132 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 120.1 + Time prior to 1st pass: 120.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5258127426 -5.45D+01 3.68D-02 1.33D-01 120.3 + 3.12D-03 5.49D-03 + d= 0,ls=0.0,diis 2 -54.5579286337 -3.21D-02 1.25D-02 4.16D-02 120.6 + 7.86D-03 2.65D-02 + d= 0,ls=0.0,diis 3 -54.5785544674 -2.06D-02 2.21D-04 1.00D-05 120.8 + 5.28D-04 4.93D-05 + d= 0,ls=0.0,diis 4 -54.5785715111 -1.70D-05 4.08D-05 2.28D-07 121.1 + 3.47D-05 3.21D-07 + d= 0,ls=0.0,diis 5 -54.5785716552 -1.44D-07 4.38D-06 5.03D-09 121.3 + 2.65D-06 3.31D-09 + + + Total DFT energy = -54.578571655162 + One electron energy = -73.992925288760 + Coulomb energy = 26.186139263211 + Exchange-Corr. energy = -6.771785629613 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999458737 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409599D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999271 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.369369D-01 Symmetry=ag + MO Center= -1.6D-15, 6.4D-10, 1.3D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610702 5 N s 3 0.463791 5 N s + 1 -0.253505 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.058319D-01 Symmetry=b1u + MO Center= -2.1D-17, -5.2D-10, -1.5D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.793813 5 N pz 9 0.330636 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.058276D-01 Symmetry=b3u + MO Center= 1.5D-15, -5.2D-10, -8.4D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.793819 5 N px 7 0.330627 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.058233D-01 Symmetry=b2u + MO Center= 2.7D-17, -1.6D-09, -8.9D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.793826 5 N py 8 0.330619 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.021620D-01 Symmetry=b1u + MO Center= -1.1D-18, -9.6D-10, -2.3D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.103430 5 N pz 6 -0.834709 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.021759D-01 Symmetry=b3u + MO Center= 2.5D-14, -9.6D-10, -2.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.103433 5 N px 4 -0.834703 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.021898D-01 Symmetry=b2u + MO Center= 5.3D-20, 2.7D-10, -3.0D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.103435 5 N py 5 -0.834697 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.927691D-01 Symmetry=ag + MO Center= -2.6D-14, -2.3D-09, 2.4D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969710 5 N s 2 -1.291042 5 N s + 10 -0.296296 5 N dxx 13 -0.296300 5 N dyy + 15 -0.296292 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.356074D+00 Symmetry=ag + MO Center= 2.1D-17, 2.0D-10, 4.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 N dzz 10 -0.707107 5 N dxx + 13 -0.258812 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.356074D+00 Symmetry=b2g + MO Center= 2.2D-17, 1.3D-26, 1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.356077D+00 Symmetry=b3g + MO Center= -1.7D-19, 1.5D-09, 8.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.356080D+00 Symmetry=b1g + MO Center= -2.8D-17, 1.5D-09, -1.4D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.356081D+00 Symmetry=ag + MO Center= 2.3D-17, 2.7D-09, -1.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707106 5 N dxx + 15 -0.258826 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.670742D+00 Symmetry=ag + MO Center= 3.9D-16, 4.7D-11, -4.7D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.679160 5 N s 10 -1.271420 5 N dxx + 13 -1.271421 5 N dyy 15 -1.271418 5 N dzz + 2 1.183094 5 N s 1 -0.434029 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405860D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001302 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.498157D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.595253 5 N s 2 0.507299 5 N s + 1 -0.243862 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.403316D-01 Symmetry=b1u + MO Center= -2.5D-16, 9.8D-10, 2.4D-15, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.656790 5 N pz 9 0.495531 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.403250D-01 Symmetry=b3u + MO Center= -2.5D-15, 9.8D-10, 5.1D-17, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.656799 5 N px 7 0.495521 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.403183D-01 Symmetry=b2u + MO Center= 1.6D-19, -5.8D-25, -8.8D-20, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.656808 5 N py 8 0.495511 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.790755D-01 Symmetry=b1u + MO Center= -2.5D-17, 1.6D-10, 9.5D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.039869 5 N pz 6 0.946311 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.790877D-01 Symmetry=b3u + MO Center= -8.7D-14, 1.6D-10, 3.6D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.039874 5 N px 4 0.946305 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.791000D-01 Symmetry=b2u + MO Center= 3.2D-20, -2.9D-23, -1.9D-20, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.039878 5 N py 5 0.946298 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.410756D-01 Symmetry=ag + MO Center= 8.9D-14, 2.6D-36, -9.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.991078 5 N s 2 -1.287738 5 N s + 10 -0.342456 5 N dxx 13 -0.342459 5 N dyy + 15 -0.342454 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.518095D+00 Symmetry=ag + MO Center= 9.5D-17, -2.3D-27, -3.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965930 5 N dzz 10 -0.707100 5 N dxx + 13 -0.258822 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.518095D+00 Symmetry=b2g + MO Center= 2.7D-16, -4.5D-36, -8.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.518099D+00 Symmetry=b3g + MO Center= 4.2D-27, -1.1D-09, 7.0D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.518102D+00 Symmetry=b1g + MO Center= -4.3D-19, -1.1D-09, 1.5D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.518103D+00 Symmetry=ag + MO Center= 1.0D-16, -5.5D-26, 1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965922 5 N dyy 10 -0.707113 5 N dxx + 15 -0.258816 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.841865D+00 Symmetry=ag + MO Center= 4.2D-16, 7.6D-32, -4.8D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.611110 5 N s 10 -1.259763 5 N dxx + 13 -1.259765 5 N dyy 15 -1.259762 5 N dzz + 2 1.234445 5 N s 1 -0.434802 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.997 0.988 0.988 0.988 0.988 0.988 0.988 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7554 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.059260 -3.257319 -0.801941 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.059236 -3.257298 -0.801938 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.059283 -3.257339 -0.801944 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.550 -0.140 11.143 + 2 2 2 4 b3g -0.550 -0.140 11.143 + 3 2 2 5 b2g -0.550 -0.140 11.143 + 4 1 5 6 b3u -0.306 0.402 19.265 + 5 1 4 6 b2u -0.306 0.402 19.265 + 6 1 3 6 au -0.306 0.402 19.266 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.42E-01 0.66E-01 0.3 + 3 18 0 0.45E-02 0.23E-02 0.3 + 4 24 5 0.21E-03 0.98E-05 0.3 + 5 25 6 0.13E-04 0.32E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.578571655162 a.u. + = 3.7554 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.426687067 a.u. 11.6108 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.73954 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15557 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05468 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06832 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06126 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06126 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99085 + ---------------------------------------------------------------------------- + Root 2 b3g 0.426693102 a.u. 11.6109 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.73953 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15558 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06126 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05468 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05002 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05002 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06126 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99085 + ---------------------------------------------------------------------------- + Root 3 b2g 0.426699137 a.u. 11.6111 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.73953 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15558 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06126 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06126 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05469 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06833 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99085 + ---------------------------------------------------------------------------- + Root 4 b2u 0.686658223 a.u. 18.6849 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.81629 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70678 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70738 + ---------------------------------------------------------------------------- + Root 5 au 0.686658224 a.u. 18.6849 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47152 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47090 YZ 0.00000 ZZ 0.94264 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40847 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40794 + ---------------------------------------------------------------------------- + Root 6 b3u 0.686663164 a.u. 18.6851 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.81628 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70648 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70768 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.578571655162 + Excitation energy = 0.426687066854 + Excited state energy = -54.151884588308 + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 122.9 + Time prior to 1st pass: 122.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5290288348 -5.45D+01 3.71D-02 1.35D-01 123.1 + 5.92D-03 1.10D-02 + d= 0,ls=0.0,diis 2 -54.5636908030 -3.47D-02 1.29D-02 4.25D-02 123.4 + 8.12D-03 2.67D-02 + d= 0,ls=0.0,diis 3 -54.5830820784 -1.94D-02 6.05D-04 8.39D-05 123.6 + 4.74D-04 2.34D-05 + d= 0,ls=0.0,diis 4 -54.5831144481 -3.24D-05 5.42D-05 7.05D-07 123.8 + 4.95D-05 5.33D-07 + d= 0,ls=0.0,diis 5 -54.5831148318 -3.84D-07 3.54D-06 3.02D-09 124.0 + 2.55D-06 8.64D-10 + + + Total DFT energy = -54.583114831753 + One electron energy = -73.990363109354 + Coulomb energy = 26.183564081540 + Exchange-Corr. energy = -6.776315803939 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999462668 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.409264D+01 Symmetry=ag + MO Center= -1.1D-17, 1.4D-12, 1.2D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999205 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.411599D-01 Symmetry=ag + MO Center= -9.3D-16, 6.9D-11, 7.0D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.612173 5 N s 3 0.461571 5 N s + 1 -0.253656 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.099337D-01 Symmetry=b1u + MO Center= 7.4D-17, -3.9D-10, -9.9D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.794571 5 N pz 9 0.329634 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.099294D-01 Symmetry=b3u + MO Center= 1.1D-15, -4.0D-10, -1.5D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.794577 5 N px 7 0.329626 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.099250D-01 Symmetry=b2u + MO Center= 7.3D-17, -7.5D-10, -1.3D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.794583 5 N py 8 0.329617 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.973756D-01 Symmetry=b1u + MO Center= 4.4D-31, 3.0D-26, -3.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.103730 5 N pz 6 -0.833988 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.973893D-01 Symmetry=b3u + MO Center= 2.0D-14, -6.5D-10, -1.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.103732 5 N px 4 -0.833982 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.974030D-01 Symmetry=b2u + MO Center= 2.1D-20, 1.7D-10, 2.1D-25, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.103735 5 N py 5 -0.833976 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.913946D-01 Symmetry=ag + MO Center= -2.0D-14, -1.5D-09, 3.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969266 5 N s 2 -1.291030 5 N s + 10 -0.295555 5 N dxx 13 -0.295558 5 N dyy + 15 -0.295551 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.351958D+00 Symmetry=ag + MO Center= -1.3D-16, 1.4D-10, 2.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 N dzz 10 -0.707108 5 N dxx + 13 -0.258811 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.351958D+00 Symmetry=b2g + MO Center= -7.4D-17, -1.1D-26, 1.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.351961D+00 Symmetry=b3g + MO Center= 3.4D-21, 3.9D-10, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.351964D+00 Symmetry=b1g + MO Center= -7.3D-17, 1.0D-09, 6.4D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.351965D+00 Symmetry=ag + MO Center= -5.7D-17, 1.9D-09, 3.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 N dyy 10 -0.707106 5 N dxx + 15 -0.258827 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.666047D+00 Symmetry=ag + MO Center= 4.0D-16, 3.2D-11, 4.2D-18, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.680293 5 N s 10 -1.271591 5 N dxx + 13 -1.271592 5 N dyy 15 -1.271589 5 N dzz + 2 1.182345 5 N s 1 -0.434093 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406172D+01 Symmetry=ag + MO Center= 6.1D-18, 1.5D-13, -7.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000817 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.511172D-01 Symmetry=ag + MO Center= -1.5D-15, 1.6D-09, 1.4D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.619295 5 N s 2 0.502929 5 N s + 1 -0.246150 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.481753D-01 Symmetry=b1u + MO Center= -2.1D-16, 1.1D-09, 1.9D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.654136 5 N pz 9 0.498443 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.481687D-01 Symmetry=b3u + MO Center= -1.7D-15, 1.1D-09, 1.6D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.654145 5 N px 7 0.498432 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.481620D-01 Symmetry=b2u + MO Center= -1.7D-16, -2.8D-09, 2.3D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.654155 5 N py 8 0.498422 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.606958D-01 Symmetry=b1u + MO Center= -3.5D-17, 2.1D-10, 1.0D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038476 5 N pz 6 0.948148 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.607081D-01 Symmetry=b3u + MO Center= -9.5D-14, 2.1D-10, 3.0D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038481 5 N px 4 0.948141 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.607204D-01 Symmetry=b2u + MO Center= 5.5D-20, 3.9D-11, -3.2D-20, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038486 5 N py 5 0.948135 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.206175D-01 Symmetry=ag + MO Center= 9.8D-14, 5.2D-09, -1.0D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984284 5 N s 2 -1.293262 5 N s + 10 -0.340902 5 N dxx 13 -0.340904 5 N dyy + 15 -0.340900 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.524791D+00 Symmetry=ag + MO Center= 6.8D-17, -2.9D-10, -3.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965930 5 N dzz 10 -0.707100 5 N dxx + 13 -0.258823 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.524792D+00 Symmetry=b2g + MO Center= 2.4D-16, 3.4D-27, -1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.524795D+00 Symmetry=b3g + MO Center= 3.9D-26, -1.3D-09, -2.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.524799D+00 Symmetry=b1g + MO Center= 1.7D-16, -1.3D-09, -1.1D-25, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.524799D+00 Symmetry=ag + MO Center= 2.8D-17, -4.1D-09, -1.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965922 5 N dyy 10 -0.707113 5 N dxx + 15 -0.258815 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.819711D+00 Symmetry=ag + MO Center= 2.2D-16, 2.6D-10, -2.4D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.610434 5 N s 10 -1.260113 5 N dxx + 13 -1.260115 5 N dyy 15 -1.260111 5 N dzz + 2 1.230454 5 N s 1 -0.434301 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.997 0.988 0.988 0.988 0.988 0.988 0.988 0.996 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7567 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.064526 -3.250691 -0.813835 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.064503 -3.250671 -0.813832 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.064549 -3.250711 -0.813838 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.551 -0.148 10.965 + 2 2 2 4 b3g -0.551 -0.148 10.965 + 3 2 2 5 b2g -0.551 -0.148 10.965 + 4 1 5 6 b3u -0.310 0.397 19.247 + 5 1 4 6 b2u -0.310 0.397 19.247 + 6 1 3 6 au -0.310 0.397 19.247 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.49E-01 0.66E-01 0.4 + 3 18 0 0.63E-02 0.31E-02 0.4 + 4 24 5 0.31E-03 0.22E-04 0.4 + 5 25 6 0.13E-04 0.70E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.583114831753 a.u. + = 3.7567 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.426772825 a.u. 11.6131 eV + = 3.7564 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.74421 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15758 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05712 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06875 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06164 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06164 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99047 + ---------------------------------------------------------------------------- + Root 2 b3g 0.426778910 a.u. 11.6132 eV + = 3.7564 + ---------------------------------------------------------------------------- + Transition Moments X -0.74421 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15758 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06164 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05712 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05033 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05033 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06164 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99047 + ---------------------------------------------------------------------------- + Root 3 b2g 0.426784994 a.u. 11.6134 eV + = 3.7564 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.74421 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15758 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06164 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06164 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05712 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06875 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99047 + ---------------------------------------------------------------------------- + Root 4 b2u 0.690340674 a.u. 18.7851 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.81508 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70670 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70745 + ---------------------------------------------------------------------------- + Root 5 au 0.690340676 a.u. 18.7851 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.47092 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47012 YZ 0.00000 ZZ -0.94124 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40856 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40786 + ---------------------------------------------------------------------------- + Root 6 b3u 0.690345548 a.u. 18.7853 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.81507 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70633 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70783 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.583114831753 + Excitation energy = 0.426772824706 + Excited state energy = -54.156342007048 + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 125.7 + Time prior to 1st pass: 125.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5240532400 -5.45D+01 3.69D-02 1.34D-01 125.9 + 5.11D-03 9.52D-03 + d= 0,ls=0.0,diis 2 -54.5578395703 -3.38D-02 1.27D-02 4.17D-02 126.2 + 8.01D-03 2.66D-02 + d= 0,ls=0.0,diis 3 -54.5773051948 -1.95D-02 4.88D-04 5.14D-05 126.4 + 3.55D-04 1.81D-05 + d= 0,ls=0.0,diis 4 -54.5773242991 -1.91D-05 4.65D-05 5.21D-07 126.6 + 4.63D-05 5.68D-07 + d= 0,ls=0.0,diis 5 -54.5773246106 -3.12D-07 4.32D-06 4.11D-09 126.8 + 2.28D-06 8.06D-10 + + + Total DFT energy = -54.577324610643 + One electron energy = -73.988832195563 + Coulomb energy = 26.181364044206 + Exchange-Corr. energy = -6.769856459286 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999461056 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.408915D+01 Symmetry=ag + MO Center= -1.3D-17, 2.2D-12, 1.1D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999179 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.411035D-01 Symmetry=ag + MO Center= -1.9D-32, -3.9D-28, 2.2D-32, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.611486 5 N s 3 0.462126 5 N s + 1 -0.253610 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.098135D-01 Symmetry=b1u + MO Center= -7.8D-17, -4.3D-10, -4.7D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.794263 5 N pz 9 0.330041 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.098091D-01 Symmetry=b3u + MO Center= -1.3D-17, -2.0D-28, 1.1D-27, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.794269 5 N px 7 0.330033 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.098048D-01 Symmetry=b2u + MO Center= -4.3D-28, -9.7D-13, -9.3D-21, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.794275 5 N py 8 0.330024 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.982923D-01 Symmetry=b1u + MO Center= 4.6D-33, -4.7D-33, -2.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.103608 5 N pz 6 -0.834281 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.983061D-01 Symmetry=b3u + MO Center= 1.7D-14, -8.0D-10, -3.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.103611 5 N px 4 -0.834275 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.983199D-01 Symmetry=b2u + MO Center= 5.5D-20, -1.3D-12, -5.7D-26, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.103613 5 N py 5 -0.834269 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.904393D-01 Symmetry=ag + MO Center= -1.7D-14, 1.9D-28, 3.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969538 5 N s 2 -1.290954 5 N s + 10 -0.295905 5 N dxx 13 -0.295908 5 N dyy + 15 -0.295901 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.351714D+00 Symmetry=ag + MO Center= -3.7D-18, -1.7D-27, 8.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965927 5 N dzz 10 -0.707108 5 N dxx + 13 -0.258811 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.351714D+00 Symmetry=b2g + MO Center= 7.8D-17, -4.4D-37, 3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.351718D+00 Symmetry=b3g + MO Center= -1.1D-27, 4.3D-10, 1.8D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.351721D+00 Symmetry=b1g + MO Center= 8.9D-19, 8.0D-10, -7.0D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.351721D+00 Symmetry=ag + MO Center= -2.2D-17, 3.5D-26, 6.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965925 5 N dyy 10 -0.707105 5 N dxx + 15 -0.258827 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.666781D+00 Symmetry=ag + MO Center= 3.9D-16, -2.3D-28, 3.6D-18, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.679821 5 N s 10 -1.271509 5 N dxx + 13 -1.271511 5 N dyy 15 -1.271507 5 N dzz + 2 1.182784 5 N s 1 -0.434181 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.405653D+01 Symmetry=ag + MO Center= 3.7D-18, 6.5D-13, -5.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000876 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.519612D-01 Symmetry=ag + MO Center= 5.7D-33, -5.9D-28, -6.0D-33, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.611898 5 N s 2 0.503778 5 N s + 1 -0.245455 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.476717D-01 Symmetry=b1u + MO Center= -4.1D-16, 1.3D-09, 4.4D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.654451 5 N pz 9 0.498098 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.476651D-01 Symmetry=b3u + MO Center= -4.3D-15, 1.3D-09, 8.8D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.654460 5 N px 7 0.498087 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.476584D-01 Symmetry=b2u + MO Center= -4.3D-16, -1.1D-09, 1.1D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.654470 5 N py 8 0.498077 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.632925D-01 Symmetry=b1u + MO Center= 3.7D-32, -1.0D-26, 1.3D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.038642 5 N pz 6 0.947930 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.633048D-01 Symmetry=b3u + MO Center= -1.4D-13, 2.4D-10, 2.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038647 5 N px 4 0.947924 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.633172D-01 Symmetry=b2u + MO Center= 8.7D-20, 3.0D-13, -4.9D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038652 5 N py 5 0.947917 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.266666D-01 Symmetry=ag + MO Center= 1.5D-13, 5.7D-09, -4.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.986293 5 N s 2 -1.291650 5 N s + 10 -0.341391 5 N dxx 13 -0.341393 5 N dyy + 15 -0.341388 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.519990D+00 Symmetry=ag + MO Center= 1.7D-16, -3.3D-10, 5.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965930 5 N dzz 10 -0.707100 5 N dxx + 13 -0.258823 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.519991D+00 Symmetry=b2g + MO Center= 4.1D-16, -3.1D-27, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.519994D+00 Symmetry=b3g + MO Center= -1.2D-20, -1.3D-09, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.519998D+00 Symmetry=b1g + MO Center= 4.2D-16, -1.5D-09, 4.0D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.519998D+00 Symmetry=ag + MO Center= 2.1D-16, -4.6D-09, 1.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965922 5 N dyy 10 -0.707114 5 N dxx + 15 -0.258815 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.818453D+00 Symmetry=ag + MO Center= 5.1D-16, 2.9D-10, -2.6D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.610785 5 N s 10 -1.260012 5 N dxx + 13 -1.260014 5 N dyy 15 -1.260011 5 N dzz + 2 1.231798 5 N s 1 -0.434648 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.997 0.988 0.988 0.988 0.988 0.988 0.988 0.996 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7563 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.063731 -3.253324 -0.810407 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.063708 -3.253304 -0.810404 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.063754 -3.253344 -0.810410 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.552 -0.148 11.001 + 2 2 2 4 b3g -0.552 -0.148 11.001 + 3 2 2 5 b2g -0.552 -0.148 11.002 + 4 1 5 6 b3u -0.310 0.398 19.268 + 5 1 4 6 b2u -0.310 0.398 19.268 + 6 1 3 6 au -0.310 0.398 19.269 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.47E-01 0.66E-01 0.3 + 3 18 0 0.55E-02 0.28E-02 0.3 + 4 24 5 0.27E-03 0.16E-04 0.3 + 5 25 6 0.12E-04 0.52E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.577324610643 a.u. + = 3.7563 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.425015944 a.u. 11.5653 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.74244 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15618 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05637 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06859 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06150 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06150 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99053 + ---------------------------------------------------------------------------- + Root 2 b3g 0.425021985 a.u. 11.5654 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X -0.74243 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15618 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06150 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05637 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05022 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05021 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06150 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99053 + ---------------------------------------------------------------------------- + Root 3 b2g 0.425028025 a.u. 11.5656 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.74243 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15618 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06150 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06150 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05638 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06860 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99053 + ---------------------------------------------------------------------------- + Root 4 b2u 0.689537217 a.u. 18.7633 eV + = 3.7563 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.81563 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70674 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70742 + ---------------------------------------------------------------------------- + Root 5 au 0.689537219 a.u. 18.7633 eV + = 3.7563 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.47120 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.47048 YZ 0.00000 ZZ -0.94188 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40852 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40790 + ---------------------------------------------------------------------------- + Root 6 b3u 0.689542117 a.u. 18.7634 eV + = 3.7563 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.81563 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70639 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70776 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.577324610643 + Excitation energy = 0.425015943637 + Excited state energy = -54.152308667006 + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 128.5 + Time prior to 1st pass: 128.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5320938038 -5.45D+01 3.72D-02 1.38D-01 128.7 + 8.08D-03 1.12D-02 + d= 0,ls=0.0,diis 2 -54.5675111363 -3.54D-02 1.28D-02 4.19D-02 129.0 + 7.27D-03 2.67D-02 + d= 0,ls=0.0,diis 3 -54.5848172360 -1.73D-02 8.34D-04 8.15D-05 129.2 + 2.92D-03 8.09D-04 + d= 0,ls=0.0,diis 4 -54.5849834447 -1.66D-04 3.42D-04 3.71D-05 129.4 + 5.30D-04 4.08D-05 + d= 0,ls=0.0,diis 5 -54.5850070485 -2.36D-05 1.50D-05 3.74D-08 129.7 + 2.26D-05 1.08D-07 + d= 0,ls=0.0,diis 6 -54.5850070790 -3.05D-08 2.84D-07 2.71D-12 129.9 + 1.58D-06 1.82D-10 + + + Total DFT energy = -54.585007079050 + One electron energy = -74.004152936110 + Coulomb energy = 26.200380256966 + Exchange-Corr. energy = -6.781234399906 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999468906 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.408911D+01 Symmetry=ag + MO Center= -1.1D-17, 2.0D-12, 1.3D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998972 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.430789D-01 Symmetry=ag + MO Center= -7.6D-33, -1.2D-28, 8.2D-33, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.610706 5 N s 3 0.464126 5 N s + 1 -0.253896 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.134295D-01 Symmetry=b1u + MO Center= 4.3D-17, -5.5D-10, -8.1D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.796046 5 N pz 9 0.327679 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.134252D-01 Symmetry=b3u + MO Center= 5.9D-16, -5.5D-10, 1.1D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.796053 5 N px 7 0.327670 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.134208D-01 Symmetry=b2u + MO Center= 2.4D-17, -7.1D-10, 3.8D-17, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796059 5 N py 8 0.327662 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.973159D-01 Symmetry=b1u + MO Center= 6.4D-17, -9.4D-10, -5.7D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104312 5 N pz 6 -0.832579 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.973298D-01 Symmetry=b3u + MO Center= 2.5D-17, -1.6D-26, -1.6D-26, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104314 5 N px 4 -0.832573 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.973437D-01 Symmetry=b2u + MO Center= 1.8D-25, -1.2D-12, -9.5D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104317 5 N py 5 -0.832567 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.850847D-01 Symmetry=ag + MO Center= -7.8D-16, -2.2D-09, 5.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969713 5 N s 2 -1.291063 5 N s + 10 -0.296329 5 N dxx 13 -0.296333 5 N dyy + 15 -0.296325 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.350683D+00 Symmetry=ag + MO Center= 4.4D-17, 1.9D-10, -3.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965926 5 N dzz 10 -0.707111 5 N dxx + 13 -0.258807 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.350683D+00 Symmetry=b2g + MO Center= -1.1D-16, 5.4D-27, -1.1D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.350686D+00 Symmetry=b3g + MO Center= 1.4D-19, 1.5D-09, -3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.350689D+00 Symmetry=b1g + MO Center= -2.6D-17, 5.5D-10, -2.2D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.350690D+00 Symmetry=ag + MO Center= 1.4D-16, 2.7D-09, 2.7D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965926 5 N dyy 10 -0.707102 5 N dxx + 15 -0.258832 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.669455D+00 Symmetry=ag + MO Center= -1.7D-18, 5.2D-11, -4.4D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.679067 5 N s 10 -1.271414 5 N dxx + 13 -1.271416 5 N dyy 15 -1.271413 5 N dzz + 2 1.183065 5 N s 1 -0.434472 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404545D+01 Symmetry=ag + MO Center= 1.7D-17, -5.8D-13, -1.8D-17, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001410 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.449222D-01 Symmetry=ag + MO Center= -6.8D-15, 2.3D-09, 7.7D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610618 5 N s 2 0.502523 5 N s + 1 -0.244439 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.408932D-01 Symmetry=b1u + MO Center= 9.7D-34, -1.1D-30, -6.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.621605 5 N pz 9 0.533374 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.408859D-01 Symmetry=b3u + MO Center= 5.9D-15, -2.0D-31, -1.7D-33, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.621616 5 N px 7 0.533363 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.408787D-01 Symmetry=b2u + MO Center= 7.6D-26, -2.3D-09, -3.6D-25, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.621626 5 N py 8 0.533352 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.457511D-01 Symmetry=b1u + MO Center= 7.8D-34, -2.8D-32, -9.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.020975 5 N pz 6 0.969786 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.457632D-01 Symmetry=b3u + MO Center= 8.7D-16, -5.2D-33, -7.2D-34, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.020981 5 N px 4 0.969779 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.457754D-01 Symmetry=b2u + MO Center= 1.7D-28, -2.8D-11, -8.5D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.020987 5 N py 5 0.969773 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.069044D-01 Symmetry=ag + MO Center= -5.8D-31, -1.2D-24, 2.9D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.020511 5 N s 2 -1.264835 5 N s + 10 -0.368476 5 N dxx 13 -0.368478 5 N dyy + 15 -0.368474 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.526413D+00 Symmetry=ag + MO Center= -5.7D-32, 4.9D-26, 6.3D-31, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965933 5 N dzz 10 -0.707092 5 N dxx + 13 -0.258833 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.526414D+00 Symmetry=b2g + MO Center= -2.2D-31, -1.1D-41, -4.0D-41, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.526418D+00 Symmetry=b3g + MO Center= 3.9D-48, 1.1D-41, 4.8D-41, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.526421D+00 Symmetry=b1g + MO Center= -2.8D-41, 1.2D-52, 4.4D-49, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.526422D+00 Symmetry=ag + MO Center= 3.0D-32, 9.1D-26, 4.5D-32, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965919 5 N dyy 10 -0.707122 5 N dxx + 15 -0.258805 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.831785D+00 Symmetry=ag + MO Center= -5.5D-31, -6.2D-26, 4.9D-31, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.568142 5 N s 2 1.259816 5 N s + 10 -1.252365 5 N dxx 13 -1.252367 5 N dyy + 15 -1.252363 5 N dzz 1 -0.435021 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.997 0.981 0.981 0.981 0.981 0.981 0.981 0.995 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.998 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7562 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.052652 -3.242131 -0.810521 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.052629 -3.242112 -0.810518 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.052675 -3.242151 -0.810524 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.545 -0.141 10.994 + 2 2 2 4 b3g -0.545 -0.141 10.994 + 3 2 2 5 b2g -0.545 -0.141 10.995 + 4 1 5 6 b3u -0.313 0.397 19.340 + 5 1 4 6 b2u -0.313 0.397 19.340 + 6 1 3 6 au -0.313 0.397 19.340 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.46E-01 0.64E-01 0.3 + 3 18 0 0.96E-02 0.30E-02 0.3 + 4 24 5 0.61E-03 0.43E-04 0.3 + 5 25 6 0.28E-04 0.28E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.585007079050 a.u. + = 3.7562 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.417015191 a.u. 11.3476 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.73974 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15213 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05420 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06876 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06165 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06165 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98859 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.07070 + ---------------------------------------------------------------------------- + Root 2 b3g 0.417021153 a.u. 11.3477 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X -0.73974 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15213 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06165 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05421 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05034 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05034 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06165 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98859 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.07070 + ---------------------------------------------------------------------------- + Root 3 b2g 0.417027116 a.u. 11.3479 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.73973 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15213 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06165 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06165 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05421 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06876 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98859 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.07070 + ---------------------------------------------------------------------------- + Root 4 b2u 0.690877025 a.u. 18.7997 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.81244 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70676 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70740 + ---------------------------------------------------------------------------- + Root 5 au 0.690877027 a.u. 18.7997 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46932 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46867 YZ 0.00000 ZZ 0.93820 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40849 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40793 + ---------------------------------------------------------------------------- + Root 6 b3u 0.690882038 a.u. 18.7999 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.81243 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70643 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70772 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.585007079050 + Excitation energy = 0.417015190845 + Excited state energy = -54.167991888204 + + + Task times cpu: 3.0s wall: 3.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 131.5 + Time prior to 1st pass: 131.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5341260250 -5.45D+01 3.73D-02 1.37D-01 131.7 + 1.09D-02 1.37D-02 + d= 0,ls=0.0,diis 2 -54.5722923850 -3.82D-02 1.27D-02 4.06D-02 132.0 + 6.51D-03 2.60D-02 + d= 0,ls=0.0,diis 3 -54.5878287391 -1.55D-02 1.07D-03 1.31D-04 132.2 + 3.67D-03 1.11D-03 + d= 0,ls=0.0,diis 4 -54.5880757302 -2.47D-04 4.18D-04 6.31D-05 132.4 + 7.20D-04 7.54D-05 + d= 0,ls=0.0,diis 5 -54.5881168586 -4.11D-05 3.10D-06 7.50D-09 132.6 + 2.59D-05 1.61D-07 + d= 0,ls=0.0,diis 6 -54.5881168818 -2.32D-08 7.95D-07 1.44D-10 132.9 + 9.20D-07 4.57D-11 + + + Total DFT energy = -54.588116881754 + One electron energy = -74.008001052485 + Coulomb energy = 26.206412649049 + Exchange-Corr. energy = -6.786528478318 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999472247 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.408531D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999165 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.410225D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613163 5 N s 3 0.458797 5 N s + 1 -0.253600 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.087753D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.796764 5 N pz 9 0.326726 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.087710D-01 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.796770 5 N px 7 0.326718 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.087667D-01 Symmetry=b2u + MO Center= 3.6D-16, -7.9D-10, -1.2D-16, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796777 5 N py 8 0.326710 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.048726D-01 Symmetry=b1u + MO Center= 3.0D-17, -7.9D-10, -6.7D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.104594 5 N pz 6 -0.831892 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.048864D-01 Symmetry=b3u + MO Center= 6.5D-14, -7.9D-10, -3.8D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.104597 5 N px 4 -0.831886 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.049002D-01 Symmetry=b2u + MO Center= 1.5D-19, -2.1D-23, -8.7D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.104599 5 N py 5 -0.831880 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.935735D-01 Symmetry=ag + MO Center= -6.5D-14, -1.9D-09, 6.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969121 5 N s 2 -1.290815 5 N s + 10 -0.295054 5 N dxx 13 -0.295057 5 N dyy + 15 -0.295050 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.353008D+00 Symmetry=ag + MO Center= -1.7D-17, 1.7D-10, 5.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965925 5 N dzz 10 -0.707112 5 N dxx + 13 -0.258805 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.353009D+00 Symmetry=b2g + MO Center= -3.0D-17, 4.3D-28, 3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.353012D+00 Symmetry=b3g + MO Center= 1.1D-19, 7.9D-10, 1.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.353015D+00 Symmetry=b1g + MO Center= -3.6D-16, 7.9D-10, 3.5D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.353016D+00 Symmetry=ag + MO Center= -1.4D-17, 2.4D-09, 1.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965926 5 N dyy 10 -0.707101 5 N dxx + 15 -0.258833 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.677508D+00 Symmetry=ag + MO Center= 1.6D-16, 4.0D-11, -9.5D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.681223 5 N s 10 -1.271702 5 N dxx + 13 -1.271704 5 N dyy 15 -1.271701 5 N dzz + 2 1.182067 5 N s 1 -0.434230 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.404877D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001639 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.455702D-01 Symmetry=ag + MO Center= -3.7D-15, 2.3D-10, 5.5D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621307 5 N s 2 0.498520 5 N s + 1 -0.244519 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.417590D-01 Symmetry=b1u + MO Center= -3.5D-16, 2.7D-09, 9.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.611144 5 N pz 9 0.544319 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.417516D-01 Symmetry=b3u + MO Center= 3.1D-15, -2.3D-25, 1.9D-24, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.611154 5 N px 7 0.544308 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.417443D-01 Symmetry=b2u + MO Center= 1.5D-25, -2.2D-10, -1.0D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.611165 5 N py 8 0.544296 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.423807D-01 Symmetry=b1u + MO Center= 4.2D-33, 7.9D-27, -7.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.015182 5 N pz 6 0.976413 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.423928D-01 Symmetry=b3u + MO Center= 6.5D-16, -1.2D-31, 3.9D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.015188 5 N px 4 0.976406 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.424049D-01 Symmetry=b2u + MO Center= 9.9D-29, -1.5D-11, -2.9D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.015194 5 N py 5 0.976399 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.903163D-01 Symmetry=ag + MO Center= -1.5D-30, -9.9D-26, -1.3D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.024522 5 N s 2 -1.261612 5 N s + 10 -0.373782 5 N dxx 13 -0.373784 5 N dyy + 15 -0.373780 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.530009D+00 Symmetry=ag + MO Center= 8.2D-32, -1.4D-27, -3.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965934 5 N dzz 10 -0.707090 5 N dxx + 13 -0.258836 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.530010D+00 Symmetry=b2g + MO Center= 3.5D-16, 8.4D-40, 4.0D-32, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.530014D+00 Symmetry=b3g + MO Center= -1.2D-48, -2.7D-09, 7.2D-25, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.530017D+00 Symmetry=b1g + MO Center= 1.8D-41, -1.9D-41, 3.5D-32, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.530018D+00 Symmetry=ag + MO Center= -2.9D-31, -2.8D-26, -1.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965918 5 N dyy 10 -0.707124 5 N dxx + 15 -0.258802 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.841321D+00 Symmetry=ag + MO Center= -8.5D-31, -1.2D-26, -4.9D-17, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.558740 5 N s 2 1.264627 5 N s + 10 -1.250758 5 N dxx 13 -1.250760 5 N dyy + 15 -1.250756 5 N dzz 1 -0.434534 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.996 0.979 0.979 0.979 0.979 0.979 0.979 0.994 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.998 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7573 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.051232 -3.234314 -0.816919 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.051210 -3.234294 -0.816916 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.051255 -3.234333 -0.816922 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.546 -0.142 10.988 + 2 2 2 4 b3g -0.546 -0.142 10.988 + 3 2 2 5 b2g -0.546 -0.142 10.989 + 4 1 5 6 b3u -0.309 0.405 19.419 + 5 1 4 6 b2u -0.309 0.405 19.419 + 6 1 3 6 au -0.309 0.405 19.419 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.50E-01 0.64E-01 0.3 + 3 18 0 0.11E-01 0.35E-02 0.3 + 4 24 5 0.72E-03 0.60E-04 0.3 + 5 25 6 0.40E-04 0.40E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.588116881754 a.u. + = 3.7573 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.426082286 a.u. 11.5943 eV + = 3.7569 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.74495 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15764 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05588 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06866 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06156 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06156 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.98825 + Occ. 2 beta ag --- Virt. 6 beta b1u 0.07404 + ---------------------------------------------------------------------------- + Root 2 b3g 0.426088398 a.u. 11.5945 eV + = 3.7569 + ---------------------------------------------------------------------------- + Transition Moments X 0.74494 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15764 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06156 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05589 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05027 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05026 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06156 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98825 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.07404 + ---------------------------------------------------------------------------- + Root 3 b2g 0.426094510 a.u. 11.5946 eV + = 3.7569 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.74494 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15764 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06156 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06156 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05589 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06866 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98825 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.07404 + ---------------------------------------------------------------------------- + Root 4 b2u 0.695748320 a.u. 18.9323 eV + = 3.7573 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.81128 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70672 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70743 + ---------------------------------------------------------------------------- + Root 5 au 0.695748323 a.u. 18.9323 eV + = 3.7573 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.46870 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.46796 YZ 0.00000 ZZ 0.93687 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81649 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40853 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40789 + ---------------------------------------------------------------------------- + Root 6 b3u 0.695753320 a.u. 18.9324 eV + = 3.7573 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.81127 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70637 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70779 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.588116881754 + Excitation energy = 0.426082285633 + Excited state energy = -54.162034596121 + + + Task times cpu: 3.0s wall: 3.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 134.5 + Time prior to 1st pass: 134.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5895285581 -5.46D+01 3.68D-02 1.41D-01 134.8 + 3.12D-03 1.48D-02 + d= 0,ls=0.0,diis 2 -54.6177786459 -2.83D-02 1.39D-02 4.72D-02 135.0 + 8.52D-03 2.85D-02 + d= 0,ls=0.0,diis 3 -54.6408984382 -2.31D-02 7.91D-04 1.48D-04 135.2 + 1.09D-03 8.10D-05 + d= 0,ls=0.0,diis 4 -54.6409790023 -8.06D-05 7.69D-05 7.96D-07 135.4 + 1.39D-04 9.01D-07 + d= 0,ls=0.0,diis 5 -54.6409798367 -8.34D-07 2.66D-06 7.76D-10 135.7 + 5.32D-06 2.86D-09 + + + Total DFT energy = -54.640979836735 + One electron energy = -73.968676983652 + Coulomb energy = 26.152942704061 + Exchange-Corr. energy = -6.825245557144 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999446848 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.407704D+01 Symmetry=ag + MO Center= -1.1D-17, 1.0D-12, 1.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998248 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.706500D-01 Symmetry=ag + MO Center= -3.8D-15, 1.1D-10, -2.6D-15, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605028 5 N s 3 0.471937 5 N s + 1 -0.254469 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.460727D-01 Symmetry=b1u + MO Center= -4.1D-16, -3.4D-10, 2.5D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.791143 5 N pz 9 0.334159 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.460684D-01 Symmetry=b3u + MO Center= 3.7D-15, -4.9D-28, 1.6D-25, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.791149 5 N px 7 0.334150 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.460640D-01 Symmetry=b2u + MO Center= -4.7D-16, -6.6D-10, -5.2D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.791156 5 N py 8 0.334142 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.518743D-01 Symmetry=b1u + MO Center= 3.3D-17, -5.3D-10, -4.1D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.102368 5 N pz 6 -0.837240 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.518880D-01 Symmetry=b3u + MO Center= -2.2D-14, -5.3D-10, 3.4D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.102371 5 N px 4 -0.837234 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.519018D-01 Symmetry=b2u + MO Center= -1.9D-20, 1.5D-10, 1.2D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.102374 5 N py 5 -0.837228 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.456623D-01 Symmetry=ag + MO Center= 2.2D-14, -1.4D-09, 3.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.974345 5 N s 2 -1.288933 5 N s + 10 -0.301351 5 N dxx 13 -0.301354 5 N dyy + 15 -0.301347 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.320685D+00 Symmetry=ag + MO Center= -1.6D-17, 1.1D-10, 7.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.320686D+00 Symmetry=b2g + MO Center= 3.8D-16, 2.4D-27, -3.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.320689D+00 Symmetry=b3g + MO Center= -2.9D-21, 8.7D-10, 5.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.320692D+00 Symmetry=b1g + MO Center= 4.7D-16, 5.3D-10, 1.5D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.320692D+00 Symmetry=ag + MO Center= -4.0D-17, 1.6D-09, 4.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.633308D+00 Symmetry=ag + MO Center= 4.2D-16, 2.8D-11, -5.3D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.671436 5 N s 10 -1.270241 5 N dxx + 13 -1.270242 5 N dyy 15 -1.270239 5 N dzz + 2 1.188279 5 N s 1 -0.435822 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.402407D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999884 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.574403D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.586555 5 N s 2 0.517427 5 N s + 1 -0.246645 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.538241D-01 Symmetry=b1u + MO Center= -2.0D-16, -2.8D-11, -4.9D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.682113 5 N pz 9 0.467260 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.538178D-01 Symmetry=b3u + MO Center= 6.2D-29, -2.5D-28, 6.8D-27, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.682121 5 N px 7 0.467251 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.538115D-01 Symmetry=b2u + MO Center= -1.3D-16, 4.0D-10, -2.2D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.682130 5 N py 8 0.467241 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.656786D-01 Symmetry=b1u + MO Center= 6.5D-18, -8.5D-11, -1.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.052875 5 N pz 6 -0.928224 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.656911D-01 Symmetry=b3u + MO Center= -6.5D-16, -8.5D-11, 4.1D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.052879 5 N px 4 -0.928218 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.657036D-01 Symmetry=b2u + MO Center= -7.6D-23, 1.4D-24, -2.0D-23, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.052884 5 N py 5 -0.928212 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.484366D-01 Symmetry=ag + MO Center= 5.2D-16, -9.6D-10, 1.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.981335 5 N s 2 -1.294745 5 N s + 10 -0.332152 5 N dxx 13 -0.332154 5 N dyy + 15 -0.332149 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.512397D+00 Symmetry=ag + MO Center= -2.0D-18, 4.3D-11, 2.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.512398D+00 Symmetry=b2g + MO Center= 1.9D-16, 2.2D-41, -4.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.512401D+00 Symmetry=b3g + MO Center= -1.1D-26, 1.1D-10, 2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.512404D+00 Symmetry=b1g + MO Center= 1.3D-16, 8.5D-11, 5.4D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.512405D+00 Symmetry=ag + MO Center= -4.7D-18, 5.7D-10, 7.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.820247D+00 Symmetry=ag + MO Center= 1.4D-16, -4.8D-11, -3.2D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.626252 5 N s 10 -1.262528 5 N dxx + 13 -1.262530 5 N dyy 15 -1.262526 5 N dzz + 2 1.222857 5 N s 1 -0.436142 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.992 0.992 0.992 0.992 0.992 0.992 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7540 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.074501 -3.281154 -0.793347 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.074478 -3.281134 -0.793344 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.074525 -3.281175 -0.793350 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.557 -0.154 10.983 + 2 2 2 4 b3g -0.557 -0.154 10.983 + 3 2 2 5 b2g -0.557 -0.154 10.983 + 4 1 5 6 b3u -0.346 0.352 18.992 + 5 1 4 6 b2u -0.346 0.352 18.992 + 6 1 3 6 au -0.346 0.352 18.992 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.50E-01 0.66E-01 0.3 + 3 18 0 0.72E-02 0.33E-02 0.3 + 4 24 5 0.39E-03 0.36E-04 0.3 + 5 25 6 0.13E-04 0.11E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.640979836735 a.u. + = 3.7540 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.402652549 a.u. 10.9567 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72709 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14191 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.07031 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06304 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06304 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99107 + ---------------------------------------------------------------------------- + Root 2 b3g 0.402658391 a.u. 10.9569 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.72709 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14191 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06304 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05147 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05147 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06304 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99107 + ---------------------------------------------------------------------------- + Root 3 b2g 0.402664232 a.u. 10.9571 eV + = 3.7546 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72709 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14191 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06304 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06304 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.07031 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99107 + ---------------------------------------------------------------------------- + Root 4 b2u 0.683453941 a.u. 18.5977 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.82194 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70663 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70751 + ---------------------------------------------------------------------------- + Root 5 au 0.683453943 a.u. 18.5977 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47498 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47398 YZ 0.00000 ZZ 0.94917 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81647 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40863 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40777 + ---------------------------------------------------------------------------- + Root 6 b3u 0.683458706 a.u. 18.5979 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.82194 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70619 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70795 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.640979836735 + Excitation energy = 0.402652549461 + Excited state energy = -54.238327287273 + + + Task times cpu: 2.8s wall: 2.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 137.3 + Time prior to 1st pass: 137.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -55.1964300049 -5.52D+01 3.32D-02 1.00D-01 137.4 + 2.92D-03 2.26D-02 + d= 0,ls=0.0,diis 2 -55.2176410974 -2.12D-02 1.31D-02 4.27D-02 137.5 + 7.15D-03 2.27D-02 + d= 0,ls=0.0,diis 3 -55.2359650294 -1.83D-02 8.73D-04 1.20D-04 137.6 + 6.75D-04 4.75D-05 + d= 0,ls=0.0,diis 4 -55.2360329238 -6.79D-05 2.86D-05 4.15D-07 137.6 + 6.03D-05 1.01D-06 + d= 0,ls=0.0,diis 5 -55.2360332682 -3.44D-07 3.10D-07 4.27D-11 137.7 + 4.48D-07 7.61D-11 + + + Total DFT energy = -55.236033268249 + One electron energy = -73.881293314082 + Coulomb energy = 26.064362071910 + Exchange-Corr. energy = -7.419102026076 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999389745 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.437287D+01 Symmetry=ag + MO Center= -2.6D-18, 1.3D-12, 2.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002921 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.422271D-01 Symmetry=ag + MO Center= 4.6D-33, 5.3D-29, -5.3D-33, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.617391 5 N s 3 0.485382 5 N s + 1 -0.252693 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.014369D-01 Symmetry=b1u + MO Center= 3.0D-34, -3.2D-34, 2.8D-18, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.778356 5 N pz 9 0.350837 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.014326D-01 Symmetry=b3u + MO Center= -2.3D-18, -1.0D-33, -2.4D-34, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.778363 5 N px 7 0.350827 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.014283D-01 Symmetry=b2u + MO Center= -8.3D-18, -1.3D-10, 1.4D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.778370 5 N py 8 0.350818 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.799056D-01 Symmetry=b1u + MO Center= 2.2D-19, -2.7D-10, 2.7D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097174 5 N pz 6 -0.849141 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.799190D-01 Symmetry=b3u + MO Center= -3.3D-15, -2.7D-10, 3.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097177 5 N px 4 -0.849134 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.799324D-01 Symmetry=b2u + MO Center= -3.3D-22, -9.3D-13, 8.5D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097180 5 N py 5 -0.849128 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.635023D-01 Symmetry=ag + MO Center= 3.2D-15, -8.4D-10, -2.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.971845 5 N s 2 -1.290440 5 N s + 10 -0.299069 5 N dxx 13 -0.299073 5 N dyy + 15 -0.299066 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.370325D+00 Symmetry=ag + MO Center= 1.5D-17, 6.4D-11, 2.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707104 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.370326D+00 Symmetry=b2g + MO Center= -2.5D-19, 1.4D-27, -3.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.370329D+00 Symmetry=b3g + MO Center= 3.6D-20, 2.7D-10, -1.4D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.370332D+00 Symmetry=b1g + MO Center= 8.2D-18, 2.7D-10, 2.4D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.370332D+00 Symmetry=ag + MO Center= 1.1D-17, 9.0D-10, -1.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.646657D+00 Symmetry=ag + MO Center= 6.5D-17, 1.4D-11, -8.6D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.670484 5 N s 10 -1.270745 5 N dxx + 13 -1.270746 5 N dyy 15 -1.270743 5 N dzz + 2 1.180264 5 N s 1 -0.426243 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.434614D+01 Symmetry=ag + MO Center= -2.0D-18, 1.1D-12, 1.7D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.006049 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.574885D-01 Symmetry=ag + MO Center= -3.4D-16, 6.9D-10, 3.6D-16, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.578190 5 N s 2 0.512730 5 N s + 1 -0.237483 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.276927D-01 Symmetry=b1u + MO Center= 5.2D-34, 3.1D-32, -3.1D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.639742 5 N pz 9 0.514069 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.276859D-01 Symmetry=b3u + MO Center= 1.8D-16, -2.1D-10, 1.4D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639751 5 N px 7 0.514060 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.276791D-01 Symmetry=b2u + MO Center= -7.5D-17, -1.4D-10, -5.5D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.639760 5 N py 8 0.514050 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.078383D-01 Symmetry=b1u + MO Center= 1.2D-18, -6.5D-11, 6.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.030830 5 N pz 6 0.957919 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.078504D-01 Symmetry=b3u + MO Center= -6.0D-15, -6.5D-11, 2.3D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.030835 5 N px 4 0.957913 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.078624D-01 Symmetry=b2u + MO Center= -7.3D-24, 6.4D-11, 2.8D-24, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.030840 5 N py 5 0.957907 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.579913D-01 Symmetry=ag + MO Center= 6.1D-15, -1.8D-09, -6.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.989343 5 N s 2 -1.288653 5 N s + 10 -0.338117 5 N dxx 13 -0.338119 5 N dyy + 15 -0.338115 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.507856D+00 Symmetry=ag + MO Center= 8.0D-18, 8.4D-11, 2.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.507856D+00 Symmetry=b2g + MO Center= -1.2D-18, 1.5D-35, -3.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.507860D+00 Symmetry=b3g + MO Center= 4.4D-34, 6.5D-11, 5.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.507863D+00 Symmetry=b1g + MO Center= 7.5D-17, 2.8D-10, -1.7D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.507863D+00 Symmetry=ag + MO Center= 2.6D-17, 1.2D-09, -4.0D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707108 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.840731D+00 Symmetry=ag + MO Center= 1.0D-16, -1.2D-10, -1.0D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619361 5 N s 10 -1.260875 5 N dxx + 13 -1.260877 5 N dyy 15 -1.260874 5 N dzz + 2 1.231107 5 N s 1 -0.427643 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.988 0.988 0.988 0.988 0.988 0.988 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.159682 -3.367423 -0.792259 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.159657 -3.367401 -0.792256 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.159708 -3.367445 -0.792262 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.557 -0.128 11.695 + 2 2 2 4 b3g -0.557 -0.128 11.696 + 3 2 2 5 b2g -0.557 -0.128 11.696 + 4 1 5 6 b3u -0.301 0.380 18.540 + 5 1 4 6 b2u -0.301 0.380 18.540 + 6 1 3 6 au -0.301 0.380 18.540 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.16E+00 0.10+100 0.2 + 2 12 0 0.40E-01 0.72E-01 0.3 + 3 18 0 0.40E-02 0.19E-02 0.3 + 4 24 5 0.13E-03 0.91E-05 0.3 + 5 25 6 0.11E-04 0.11E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -55.236033268249 a.u. + = 3.7544 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.433383391 a.u. 11.7930 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.74107 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15867 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05244 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06708 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06014 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06014 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99089 + ---------------------------------------------------------------------------- + Root 2 b3g 0.433389520 a.u. 11.7931 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.74106 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15867 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06014 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05245 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06014 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99089 + ---------------------------------------------------------------------------- + Root 3 b2g 0.433395650 a.u. 11.7933 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.74106 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15867 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06014 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06014 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05245 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06708 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99089 + ---------------------------------------------------------------------------- + Root 4 b2u 0.654289839 a.u. 17.8041 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.84034 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70684 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70731 + ---------------------------------------------------------------------------- + Root 5 au 0.654289841 a.u. 17.8041 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48534 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48487 YZ 0.00000 ZZ -0.97040 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40841 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40801 + ---------------------------------------------------------------------------- + Root 6 b3u 0.654294573 a.u. 17.8043 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.84033 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70661 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70754 + + Target root = 1 + Target symmetry = none + Ground state energy = -55.236033268249 + Excitation energy = 0.433383390765 + Excited state energy = -54.802649877484 + + + Task times cpu: 1.8s wall: 1.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 139.0 + Time prior to 1st pass: 139.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -55.4283180042 -5.54D+01 3.67D-02 1.30D-01 139.1 + 4.07D-03 3.93D-02 + d= 0,ls=0.0,diis 2 -55.4562964599 -2.80D-02 1.43D-02 4.87D-02 139.2 + 8.35D-03 2.85D-02 + d= 0,ls=0.0,diis 3 -55.4778220961 -2.15D-02 1.28D-03 2.49D-04 139.3 + 8.19D-04 5.63D-05 + d= 0,ls=0.0,diis 4 -55.4779514906 -1.29D-04 5.00D-05 1.51D-06 139.4 + 1.39D-04 4.13D-06 + d= 0,ls=0.0,diis 5 -55.4779529404 -1.45D-06 5.74D-07 5.35D-11 139.5 + 9.61D-07 2.97D-10 + d= 0,ls=0.0,diis 6 -55.4779529405 -5.20D-11 1.66D-07 5.88D-12 139.6 + 3.04D-08 9.63D-13 + + + Total DFT energy = -55.477952940482 + One electron energy = -74.003688495227 + Coulomb energy = 26.215241436110 + Exchange-Corr. energy = -7.689505881364 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999436698 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.447062D+01 Symmetry=ag + MO Center= -2.0D-18, 9.6D-13, 2.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003716 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.583842D-01 Symmetry=ag + MO Center= 9.2D-33, -2.7D-28, -1.0D-32, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.628504 5 N s 3 0.477021 5 N s + 1 -0.252984 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.144092D-01 Symmetry=b1u + MO Center= 7.7D-18, -1.6D-10, -3.9D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.788788 5 N pz 9 0.337254 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.144050D-01 Symmetry=b3u + MO Center= -6.6D-17, -1.6D-10, 4.6D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.788795 5 N px 7 0.337245 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.144009D-01 Symmetry=b2u + MO Center= -9.5D-22, -1.6D-13, 5.9D-22, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.788802 5 N py 8 0.337236 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.744811D-01 Symmetry=b1u + MO Center= 1.4D-33, -4.1D-27, -5.1D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.101425 5 N pz 6 -0.839459 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.744947D-01 Symmetry=b3u + MO Center= 1.1D-15, -2.8D-10, -7.8D-18, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.101428 5 N px 4 -0.839453 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.745083D-01 Symmetry=b2u + MO Center= -1.3D-21, -8.0D-13, 8.6D-28, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.101431 5 N py 5 -0.839446 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.593437D-01 Symmetry=ag + MO Center= -1.2D-15, -1.6D-27, -3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.969165 5 N s 2 -1.290521 5 N s + 10 -0.294751 5 N dxx 13 -0.294754 5 N dyy + 15 -0.294747 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.360996D+00 Symmetry=ag + MO Center= -1.4D-17, 7.0D-26, 6.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.360996D+00 Symmetry=b2g + MO Center= -7.7D-18, 2.4D-38, -3.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.360999D+00 Symmetry=b3g + MO Center= 1.0D-28, 1.6D-10, -5.2D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.361003D+00 Symmetry=b1g + MO Center= -1.3D-19, 4.4D-10, 2.5D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.361003D+00 Symmetry=ag + MO Center= -1.1D-17, 1.0D-24, 7.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.628767D+00 Symmetry=ag + MO Center= 1.2D-16, -5.2D-28, 2.3D-18, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.676031 5 N s 10 -1.271736 5 N dxx + 13 -1.271738 5 N dyy 15 -1.271734 5 N dzz + 2 1.174275 5 N s 1 -0.424263 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.443425D+01 Symmetry=ag + MO Center= -2.1D-18, 7.5D-13, 2.1D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.007120 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.361250D-01 Symmetry=ag + MO Center= 1.1D-33, -9.6D-29, -1.3D-33, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.581822 5 N s 2 0.512512 5 N s + 1 -0.236469 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.053599D-01 Symmetry=b1u + MO Center= -2.8D-17, -1.6D-10, 2.3D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.636343 5 N pz 9 0.517719 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.053531D-01 Symmetry=b3u + MO Center= -1.6D-18, 3.3D-27, -1.9D-27, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.636352 5 N px 7 0.517710 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.053462D-01 Symmetry=b2u + MO Center= -1.5D-18, 4.0D-10, -4.9D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636361 5 N py 8 0.517700 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.281293D-01 Symmetry=b1u + MO Center= -1.7D-18, -4.2D-11, 2.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.029002 5 N pz 6 0.960180 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.281413D-01 Symmetry=b3u + MO Center= -8.1D-15, -4.2D-11, 6.1D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.029007 5 N px 4 0.960174 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.281533D-01 Symmetry=b2u + MO Center= -5.9D-22, -8.1D-13, 2.9D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.029012 5 N py 5 0.960168 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.783216D-01 Symmetry=ag + MO Center= 8.1D-15, -1.2D-09, -2.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988584 5 N s 2 -1.289303 5 N s + 10 -0.338004 5 N dxx 13 -0.338006 5 N dyy + 15 -0.338001 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.531001D+00 Symmetry=ag + MO Center= 2.6D-18, 5.8D-11, -2.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.531002D+00 Symmetry=b2g + MO Center= 2.9D-17, 4.5D-27, -6.1D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.531005D+00 Symmetry=b3g + MO Center= -1.3D-27, 2.0D-10, 4.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.531008D+00 Symmetry=b1g + MO Center= 2.2D-18, 4.2D-11, 1.4D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.531009D+00 Symmetry=ag + MO Center= 7.8D-20, 8.1D-10, -6.0D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.856155D+00 Symmetry=ag + MO Center= 8.2D-17, -8.4D-11, -1.2D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.618968 5 N s 10 -1.260880 5 N dxx + 13 -1.260882 5 N dyy 15 -1.260878 5 N dzz + 2 1.230456 5 N s 1 -0.425729 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.997 0.986 0.986 0.986 0.986 0.986 0.986 0.997 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 0.999 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7554 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.080475 -3.286760 -0.793715 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.080451 -3.286739 -0.793712 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.080500 -3.286782 -0.793718 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.536 -0.105 11.722 + 2 2 2 4 b3g -0.536 -0.105 11.722 + 3 2 2 5 b2g -0.536 -0.105 11.722 + 4 1 5 6 b3u -0.314 0.374 18.745 + 5 1 4 6 b2u -0.314 0.374 18.746 + 6 1 3 6 au -0.314 0.374 18.746 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.16E+00 0.10+100 0.2 + 2 12 0 0.36E-01 0.70E-01 0.3 + 3 18 0 0.39E-02 0.16E-02 0.3 + 4 24 5 0.18E-03 0.11E-04 0.3 + 5 25 6 0.13E-04 0.21E-07 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -55.477952940482 a.u. + = 3.7554 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.416800094 a.u. 11.3417 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.73536 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15026 + + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06890 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06177 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06177 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99052 + ---------------------------------------------------------------------------- + Root 2 b3g 0.416806201 a.u. 11.3419 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X -0.73536 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15026 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06177 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05044 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05044 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06177 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99052 + ---------------------------------------------------------------------------- + Root 3 b2g 0.416812309 a.u. 11.3420 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.73536 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.15026 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06177 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06178 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06890 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99052 + ---------------------------------------------------------------------------- + Root 4 b2u 0.659662710 a.u. 17.9503 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.82262 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u 0.70686 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u 0.70729 + ---------------------------------------------------------------------------- + Root 5 au 0.659662711 a.u. 17.9503 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.47509 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.47465 YZ 0.00000 ZZ 0.94995 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81648 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40839 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40802 + ---------------------------------------------------------------------------- + Root 6 b3u 0.659667621 a.u. 17.9505 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.82262 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70664 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70750 + + Target root = 1 + Target symmetry = none + Ground state energy = -55.477952940482 + Excitation energy = 0.416800093614 + Excited state energy = -55.061152846868 + + + Task times cpu: 1.9s wall: 1.9s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 140.9 + Time prior to 1st pass: 140.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5335524300 -5.45D+01 3.46D-02 1.12D-01 141.0 + 3.76D-03 1.14D-02 + d= 0,ls=0.0,diis 2 -54.5548717990 -2.13D-02 1.39D-02 4.75D-02 141.1 + 7.30D-03 2.31D-02 + d= 0,ls=0.0,diis 3 -54.5755992936 -2.07D-02 6.18D-04 8.44D-05 141.2 + 3.14D-04 8.42D-06 + d= 0,ls=0.0,diis 4 -54.5756317675 -3.25D-05 9.07D-06 8.16D-08 141.3 + 5.66D-05 6.69D-07 + d= 0,ls=0.0,diis 5 -54.5756319508 -1.83D-07 1.06D-06 2.55D-10 141.5 + 8.19D-07 1.72D-10 + + + Total DFT energy = -54.575631950789 + One electron energy = -73.908954045027 + Coulomb energy = 26.082504930269 + Exchange-Corr. energy = -6.749182836031 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999397232 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.411160D+01 Symmetry=ag + MO Center= -8.4D-18, 1.5D-12, 5.8D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999786 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.379030D-01 Symmetry=ag + MO Center= -1.7D-15, 4.9D-10, -3.9D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606743 5 N s 3 0.470216 5 N s + 1 -0.252778 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.044855D-01 Symmetry=b1u + MO Center= -3.1D-32, 3.2D-32, 6.8D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.780160 5 N pz 9 0.348502 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.044810D-01 Symmetry=b3u + MO Center= 1.4D-15, -2.2D-10, -2.2D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.780167 5 N px 7 0.348493 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.044765D-01 Symmetry=b2u + MO Center= -1.5D-16, -8.6D-10, -2.0D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.780174 5 N py 8 0.348485 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.833297D-01 Symmetry=b1u + MO Center= 2.5D-17, -4.1D-10, 1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.097918 5 N pz 6 -0.847483 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.833431D-01 Symmetry=b3u + MO Center= -1.2D-14, -4.0D-10, 3.4D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.097921 5 N px 4 -0.847477 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.833566D-01 Symmetry=b2u + MO Center= -9.0D-21, 1.4D-10, 4.4D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.097924 5 N py 5 -0.847471 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.730937D-01 Symmetry=ag + MO Center= 1.2D-14, -1.2D-09, -1.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.984777 5 N s 2 -1.281183 5 N s + 10 -0.308905 5 N dxx 13 -0.308908 5 N dyy + 15 -0.308902 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.357315D+00 Symmetry=ag + MO Center= 5.9D-17, 9.1D-11, -1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.357315D+00 Symmetry=b2g + MO Center= -2.5D-17, 4.2D-27, 1.9D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.357318D+00 Symmetry=b3g + MO Center= -4.0D-26, 4.1D-10, 2.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.357321D+00 Symmetry=b1g + MO Center= 1.5D-16, 6.2D-10, 2.9D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.357322D+00 Symmetry=ag + MO Center= 9.3D-17, 1.3D-09, -3.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.677422D+00 Symmetry=ag + MO Center= 3.8D-16, 1.7D-11, -4.6D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.659512 5 N s 10 -1.268418 5 N dxx + 13 -1.268420 5 N dyy 15 -1.268416 5 N dzz + 2 1.195785 5 N s 1 -0.433666 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.406370D+01 Symmetry=ag + MO Center= -3.9D-18, 1.1D-12, 1.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000565 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.623198D-01 Symmetry=ag + MO Center= -1.4D-15, 1.2D-09, 6.4D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561353 5 N s 2 0.540092 5 N s + 1 -0.247818 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.502346D-01 Symmetry=b1u + MO Center= -5.9D-17, 4.4D-11, -7.0D-18, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.702403 5 N pz 9 0.443944 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.502285D-01 Symmetry=b3u + MO Center= 7.0D-16, 3.1D-11, -4.2D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.702411 5 N px 7 0.443935 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.502224D-01 Symmetry=b2u + MO Center= -7.9D-17, -1.0D-09, -3.1D-17, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.702419 5 N py 8 0.443925 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.753494D-01 Symmetry=b1u + MO Center= 2.0D-18, -6.9D-11, 2.4D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.062917 5 N pz 6 -0.912967 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.753621D-01 Symmetry=b3u + MO Center= -2.7D-14, -6.8D-11, -3.9D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.062921 5 N px 4 -0.912960 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.753749D-01 Symmetry=b2u + MO Center= 3.6D-22, 7.1D-11, -1.7D-22, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.062925 5 N py 5 -0.912954 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.604048D-01 Symmetry=ag + MO Center= 2.7D-14, -5.0D-10, -2.4D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988194 5 N s 2 -1.288135 5 N s + 10 -0.330904 5 N dxx 13 -0.330906 5 N dyy + 15 -0.330901 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.516573D+00 Symmetry=ag + MO Center= 5.0D-17, 2.0D-11, 1.5D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.516574D+00 Symmetry=b2g + MO Center= 5.7D-17, -4.6D-27, 4.6D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.516577D+00 Symmetry=b3g + MO Center= -2.0D-28, 2.5D-11, 3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.516581D+00 Symmetry=b1g + MO Center= 7.9D-17, 3.7D-11, -8.5D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.516581D+00 Symmetry=ag + MO Center= 4.3D-17, 2.6D-10, 1.5D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.826862D+00 Symmetry=ag + MO Center= 2.9D-16, -2.0D-11, -3.9D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.626768 5 N s 10 -1.262857 5 N dxx + 13 -1.262859 5 N dyy 15 -1.262856 5 N dzz + 2 1.220037 5 N s 1 -0.434312 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.996 0.996 0.996 0.996 0.996 0.996 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7524 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.127594 -3.355620 -0.771974 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.127570 -3.355599 -0.771971 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.127619 -3.355642 -0.771977 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.562 -0.150 11.213 + 2 2 2 4 b3g -0.562 -0.150 11.214 + 3 2 2 5 b2g -0.562 -0.150 11.214 + 4 1 5 6 b3u -0.304 0.383 18.716 + 5 1 4 6 b2u -0.304 0.383 18.716 + 6 1 3 6 au -0.304 0.383 18.716 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.54E-01 0.70E-01 0.3 + 3 18 0 0.10E-01 0.36E-02 0.3 + 4 24 5 0.54E-03 0.72E-04 0.3 + 5 25 6 0.12E-04 0.21E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.575631950789 a.u. + = 3.7524 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.421026568 a.u. 11.4567 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72141 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14608 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05258 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06906 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06192 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06192 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99096 + ---------------------------------------------------------------------------- + Root 2 b3g 0.421032300 a.u. 11.4569 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X -0.72141 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14608 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06192 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05258 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05056 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05056 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06192 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99096 + ---------------------------------------------------------------------------- + Root 3 b2g 0.421038032 a.u. 11.4570 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72140 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14608 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06192 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06192 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05259 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06906 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99096 + ---------------------------------------------------------------------------- + Root 4 b2u 0.675684511 a.u. 18.3863 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.84251 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70652 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70757 + ---------------------------------------------------------------------------- + Root 5 au 0.675684514 a.u. 18.3863 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48698 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48575 YZ 0.00000 ZZ 0.97291 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40871 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40768 + ---------------------------------------------------------------------------- + Root 6 b3u 0.675689045 a.u. 18.3864 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.84251 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70600 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70809 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.575631950789 + Excitation energy = 0.421026567755 + Excited state energy = -54.154605383034 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 142.9 + Time prior to 1st pass: 142.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5410825250 -5.45D+01 3.01D-02 1.10D-01 143.0 + 3.30D-03 6.53D-03 + d= 0,ls=0.0,diis 2 -54.5731606529 -3.21D-02 8.91D-03 2.31D-02 143.1 + 6.35D-03 1.70D-02 + d= 0,ls=0.0,diis 3 -54.5837516738 -1.06D-02 5.21D-04 2.52D-05 143.2 + 1.04D-03 1.17D-04 + d= 0,ls=0.0,diis 4 -54.5838179011 -6.62D-05 4.48D-05 1.74D-07 143.4 + 1.30D-04 1.90D-06 + d= 0,ls=0.0,diis 5 -54.5838186774 -7.76D-07 2.65D-06 1.82D-09 143.5 + 1.30D-06 1.80D-10 + + + Total DFT energy = -54.583818677373 + One electron energy = -73.922974411502 + Coulomb energy = 26.100879783610 + Exchange-Corr. energy = -6.761724049482 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999405160 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.450984D+01 Symmetry=ag + MO Center= -4.2D-18, 9.7D-13, 4.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000150 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.459045D-01 Symmetry=ag + MO Center= -1.8D-32, -2.3D-28, 2.0D-32, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.606301 5 N s 3 0.469380 5 N s + 1 -0.252428 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.743852D-01 Symmetry=b1u + MO Center= 1.4D-33, -1.9D-33, 6.2D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.781940 5 N pz 9 0.346194 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.743813D-01 Symmetry=b3u + MO Center= -5.5D-18, -3.2D-33, -1.3D-33, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.781947 5 N px 7 0.346185 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.743774D-01 Symmetry=b2u + MO Center= -5.4D-19, -1.9D-10, -3.1D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781953 5 N py 8 0.346176 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.318888D-01 Symmetry=b1u + MO Center= 1.4D-33, -1.9D-33, -1.1D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098648 5 N pz 6 -0.845842 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.319019D-01 Symmetry=b3u + MO Center= -7.9D-15, -2.9D-10, -2.4D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098651 5 N px 4 -0.845835 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.319151D-01 Symmetry=b2u + MO Center= -7.2D-21, -6.3D-13, -6.8D-29, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098654 5 N py 5 -0.845829 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.197001D-01 Symmetry=ag + MO Center= 7.7D-15, -8.6D-10, -1.6D-32, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994810 5 N s 2 -1.273892 5 N s + 10 -0.316573 5 N dxx 13 -0.316576 5 N dyy + 15 -0.316570 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.436923D+00 Symmetry=ag + MO Center= 2.1D-18, 6.9D-11, -5.0D-34, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.436924D+00 Symmetry=b2g + MO Center= -1.6D-28, -3.4D-28, 2.3D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.436927D+00 Symmetry=b3g + MO Center= -1.5D-35, 1.4D-34, 3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.436930D+00 Symmetry=b1g + MO Center= 1.3D-18, 2.9D-10, 2.9D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.436930D+00 Symmetry=ag + MO Center= 8.1D-18, 9.6D-10, -1.7D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.787465D+00 Symmetry=ag + MO Center= 2.6D-16, 1.8D-11, 3.8D-33, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.647675 5 N s 10 -1.266520 5 N dxx + 13 -1.266522 5 N dyy 15 -1.266518 5 N dzz + 2 1.203776 5 N s 1 -0.433337 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.444936D+01 Symmetry=ag + MO Center= -2.0D-18, 7.8D-13, 1.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001395 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.206974D-01 Symmetry=ag + MO Center= -6.1D-16, 6.8D-10, 4.0D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.560607 5 N s 2 0.536358 5 N s + 1 -0.245604 5 N s + + Vector 3 Occ=0.000000D+00 E=-8.560790D-02 Symmetry=b1u + MO Center= -2.4D-17, 1.9D-11, 1.8D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.652456 5 N pz 9 0.500281 5 N pz + + Vector 4 Occ=0.000000D+00 E=-8.560116D-02 Symmetry=b3u + MO Center= -6.2D-17, 1.9D-11, -4.7D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.652465 5 N px 7 0.500271 5 N px + + Vector 5 Occ=0.000000D+00 E=-8.559442D-02 Symmetry=b2u + MO Center= 2.9D-18, -4.5D-10, -1.0D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.652474 5 N py 8 0.500261 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.405668D-01 Symmetry=b1u + MO Center= -1.4D-31, -5.8D-28, -9.5D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.037592 5 N pz 6 0.949305 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.405789D-01 Symmetry=b3u + MO Center= 8.5D-17, -6.0D-28, 2.3D-31, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.037597 5 N px 4 0.949299 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.405910D-01 Symmetry=b2u + MO Center= 1.3D-25, 4.4D-11, -1.4D-25, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.037601 5 N py 5 0.949292 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.055020D-01 Symmetry=ag + MO Center= 5.3D-16, -5.1D-10, -5.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.997022 5 N s 2 -1.281605 5 N s + 10 -0.338266 5 N dxx 13 -0.338268 5 N dyy + 15 -0.338263 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.592834D+00 Symmetry=ag + MO Center= 2.0D-17, 1.8D-11, 8.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.592835D+00 Symmetry=b2g + MO Center= 2.4D-17, -6.9D-28, 4.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.592838D+00 Symmetry=b3g + MO Center= -1.3D-21, -1.9D-11, 1.0D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.592841D+00 Symmetry=b1g + MO Center= -3.6D-18, -1.9D-11, -1.6D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.592842D+00 Symmetry=ag + MO Center= 2.7D-17, 2.5D-10, -4.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.910291D+00 Symmetry=ag + MO Center= 8.9D-18, -3.1D-11, -1.1D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.616174 5 N s 10 -1.260907 5 N dxx + 13 -1.260909 5 N dyy 15 -1.260905 5 N dzz + 2 1.228528 5 N s 1 -0.433990 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.990 0.990 0.990 0.990 0.990 0.990 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.116779 -3.343191 -0.773588 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.116754 -3.343170 -0.773585 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.116803 -3.343212 -0.773591 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.621 -0.086 14.561 + 2 2 2 4 b3g -0.621 -0.086 14.561 + 3 2 2 5 b2g -0.621 -0.086 14.561 + 4 1 5 6 b3u -0.374 0.432 21.940 + 5 1 4 6 b2u -0.374 0.432 21.940 + 6 1 3 6 au -0.374 0.432 21.940 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.43E-01 0.69E-01 0.5 + 3 18 0 0.64E-02 0.40E-02 0.5 + 4 24 0 0.49E-03 0.20E-04 0.5 + 5 30 6 0.29E-04 0.77E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.583818677373 a.u. + = 3.7525 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.415532829 a.u. 11.3072 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72255 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14463 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05313 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06857 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06148 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06148 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98978 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.05137 + ---------------------------------------------------------------------------- + Root 2 b3g 0.415538582 a.u. 11.3074 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.72255 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14463 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06148 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05313 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05020 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05020 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06148 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98978 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.05137 + ---------------------------------------------------------------------------- + Root 3 b2g 0.415544335 a.u. 11.3075 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72255 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14463 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06148 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06148 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05314 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06857 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98978 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.05137 + ---------------------------------------------------------------------------- + Root 4 b2u 0.684340572 a.u. 18.6219 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83759 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70655 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70756 + ---------------------------------------------------------------------------- + Root 5 au 0.684340577 a.u. 18.6219 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48364 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48340 YZ 0.00000 ZZ -0.96723 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81646 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40830 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40810 + ---------------------------------------------------------------------------- + Root 6 b3u 0.684345359 a.u. 18.6220 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83759 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70605 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70806 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.583818677373 + Excitation energy = 0.415532829169 + Excited state energy = -54.168285848204 + + + Task times cpu: 3.1s wall: 3.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 146.0 + Time prior to 1st pass: 146.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12995149 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.9776505089 -5.50D+01 3.54D-02 1.13D-01 146.1 + 3.97D-03 6.63D-03 + d= 0,ls=0.0,diis 2 -55.0021157627 -2.45D-02 1.33D-02 4.54D-02 146.2 + 7.30D-03 2.43D-02 + d= 0,ls=0.0,diis 3 -55.0224920004 -2.04D-02 2.45D-04 7.03D-06 146.3 + 8.08D-04 1.03D-04 + d= 0,ls=0.0,diis 4 -55.0225270239 -3.50D-05 1.17D-05 2.76D-08 146.4 + 3.16D-05 3.34D-07 + d= 0,ls=0.0,diis 5 -55.0225270898 -6.58D-08 2.94D-06 2.07D-09 146.5 + 6.53D-07 6.20D-10 + + + Total DFT energy = -55.022527089757 + One electron energy = -73.967275377382 + Coulomb energy = 26.160423213862 + Exchange-Corr. energy = -7.215674926236 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999410795 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.424932D+01 Symmetry=ag + MO Center= -5.9D-18, 1.7D-12, 8.4D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001986 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.589264D-01 Symmetry=ag + MO Center= -3.2D-16, 4.1D-10, 1.8D-15, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.622491 5 N s 3 0.457327 5 N s + 1 -0.251917 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.116538D-01 Symmetry=b1u + MO Center= 8.1D-17, -2.5D-10, -1.5D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.783206 5 N pz 9 0.344548 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.116494D-01 Symmetry=b3u + MO Center= 1.2D-16, -5.6D-29, 6.0D-28, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.783213 5 N px 7 0.344539 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.116450D-01 Symmetry=b2u + MO Center= 2.3D-26, -5.4D-10, 2.8D-21, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.783219 5 N py 8 0.344530 5 N py + + Vector 6 Occ=0.000000D+00 E= 3.827181D-01 Symmetry=b1u + MO Center= -4.4D-18, -4.2D-10, 1.1D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.099165 5 N pz 6 -0.844670 5 N pz + + Vector 7 Occ=0.000000D+00 E= 3.827316D-01 Symmetry=b3u + MO Center= 2.1D-16, -5.1D-29, 5.1D-27, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099168 5 N px 4 -0.844663 5 N px + + Vector 8 Occ=0.000000D+00 E= 3.827451D-01 Symmetry=b2u + MO Center= -3.3D-27, 1.3D-10, 5.5D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099171 5 N py 5 -0.844657 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.659375D-01 Symmetry=ag + MO Center= 7.9D-32, -2.3D-26, -1.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.985184 5 N s 2 -1.278299 5 N s + 10 -0.305893 5 N dxx 13 -0.305896 5 N dyy + 15 -0.305889 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.347894D+00 Symmetry=ag + MO Center= -1.2D-25, 4.8D-27, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.347895D+00 Symmetry=b2g + MO Center= -7.7D-17, -1.2D-27, 6.9D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.347898D+00 Symmetry=b3g + MO Center= -1.0D-20, 6.7D-10, 2.5D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.347901D+00 Symmetry=b1g + MO Center= 3.7D-28, -2.8D-27, -1.0D-26, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.347902D+00 Symmetry=ag + MO Center= -9.5D-28, 1.0D-26, -5.9D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.665974D+00 Symmetry=ag + MO Center= 9.8D-32, 1.1D-26, -3.4D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.662598 5 N s 10 -1.269133 5 N dxx + 13 -1.269135 5 N dyy 15 -1.269131 5 N dzz + 2 1.190764 5 N s 1 -0.429315 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.421587D+01 Symmetry=ag + MO Center= -1.5D-18, 1.1D-12, 4.3D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.003487 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.634545D-01 Symmetry=ag + MO Center= 1.2D-16, 1.2D-09, 2.5D-15, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.560423 5 N s 2 0.534770 5 N s + 1 -0.243107 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.391276D-01 Symmetry=b1u + MO Center= 1.6D-16, 3.5D-11, -1.7D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.677690 5 N pz 9 0.472263 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.391212D-01 Symmetry=b3u + MO Center= -8.5D-16, 3.5D-11, 1.8D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.677699 5 N px 7 0.472253 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.391147D-01 Symmetry=b2u + MO Center= 1.5D-16, -9.5D-10, 1.7D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677708 5 N py 8 0.472243 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.896879D-01 Symmetry=b1u + MO Center= -1.5D-17, -5.6D-11, 4.7D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.050641 5 N pz 6 -0.931458 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.897003D-01 Symmetry=b3u + MO Center= -2.8D-14, -5.6D-11, -4.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.050645 5 N px 4 -0.931452 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.897128D-01 Symmetry=b2u + MO Center= 1.6D-21, 7.1D-11, -9.2D-22, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.050650 5 N py 5 -0.931445 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.584332D-01 Symmetry=ag + MO Center= 2.9D-14, -6.1D-10, -4.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.994291 5 N s 2 -1.283737 5 N s + 10 -0.336363 5 N dxx 13 -0.336365 5 N dyy + 15 -0.336360 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.513352D+00 Symmetry=ag + MO Center= -9.0D-17, 2.3D-11, -2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.513353D+00 Symmetry=b2g + MO Center= -1.5D-16, -2.7D-26, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.513356D+00 Symmetry=b3g + MO Center= -3.2D-21, 2.2D-11, -1.7D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.513360D+00 Symmetry=b1g + MO Center= -1.5D-16, 2.2D-11, 2.8D-22, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.513361D+00 Symmetry=ag + MO Center= -1.0D-16, 3.1D-10, -1.4D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.844078D+00 Symmetry=ag + MO Center= 4.2D-16, -3.2D-11, -3.9D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619571 5 N s 10 -1.261390 5 N dxx + 13 -1.261391 5 N dyy 15 -1.261388 5 N dzz + 2 1.226960 5 N s 1 -0.430572 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.998 0.993 0.993 0.993 0.993 0.993 0.993 0.998 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7536 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.096615 -3.322373 -0.774242 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.096591 -3.322352 -0.774239 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.096639 -3.322394 -0.774245 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26212956 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.563 -0.139 11.547 + 2 2 2 4 b3g -0.563 -0.139 11.547 + 3 2 2 5 b2g -0.563 -0.139 11.547 + 4 1 5 6 b3u -0.312 0.383 18.895 + 5 1 4 6 b2u -0.312 0.383 18.895 + 6 1 3 6 au -0.312 0.383 18.895 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.3 + 2 12 0 0.48E-01 0.69E-01 0.3 + 3 18 0 0.72E-02 0.29E-02 0.3 + 4 24 5 0.38E-03 0.35E-04 0.3 + 5 25 6 0.18E-04 0.10E-06 0.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -55.022527089757 a.u. + = 3.7536 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.426406537 a.u. 11.6031 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72292 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14856 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05025 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06956 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06237 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06237 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.99099 + ---------------------------------------------------------------------------- + Root 2 b3g 0.426412458 a.u. 11.6033 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X -0.72292 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14857 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06237 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05025 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05092 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05092 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06237 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.99099 + ---------------------------------------------------------------------------- + Root 3 b2g 0.426418378 a.u. 11.6034 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72292 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14857 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06237 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06237 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05026 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06956 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.99099 + ---------------------------------------------------------------------------- + Root 4 b2u 0.677873165 a.u. 18.4459 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83708 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70667 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70743 + ---------------------------------------------------------------------------- + Root 5 au 0.677873167 a.u. 18.4459 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48364 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48280 YZ 0.00000 ZZ -0.96664 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40855 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40784 + ---------------------------------------------------------------------------- + Root 6 b3u 0.677877773 a.u. 18.4460 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83707 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70628 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70782 + + Target root = 1 + Target symmetry = none + Ground state energy = -55.022527089757 + Excitation energy = 0.426406536617 + Excited state energy = -54.596120553140 + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 148.0 + Time prior to 1st pass: 148.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996012 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5148375936 -5.45D+01 3.28D-02 1.11D-01 148.1 + 3.39D-03 5.98D-03 + d= 0,ls=0.0,diis 2 -54.5420828090 -2.72D-02 1.14D-02 3.56D-02 148.2 + 6.84D-03 2.05D-02 + d= 0,ls=0.0,diis 3 -54.5576682712 -1.56D-02 4.18D-04 1.54D-05 148.3 + 7.31D-04 7.08D-05 + d= 0,ls=0.0,diis 4 -54.5577044748 -3.62D-05 1.21D-05 5.74D-08 148.4 + 8.62D-05 1.30D-06 + d= 0,ls=0.0,diis 5 -54.5577048501 -3.75D-07 9.38D-07 4.06D-10 148.5 + 7.59D-07 6.56D-11 + + + Total DFT energy = -54.557704850079 + One electron energy = -73.926416009955 + Coulomb energy = 26.104496801197 + Exchange-Corr. energy = -6.735785641321 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999408288 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.446362D+01 Symmetry=ag + MO Center= -6.1D-18, 3.1D-13, 7.0D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999819 5 N s + + Vector 2 Occ=1.000000D+00 E=-7.940159D-01 Symmetry=ag + MO Center= -6.7D-16, -8.2D-10, 9.6D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.604661 5 N s 3 0.471072 5 N s + 1 -0.252597 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.334831D-01 Symmetry=b1u + MO Center= 2.0D-17, -3.9D-10, -4.5D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.782654 5 N pz 9 0.345265 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.334791D-01 Symmetry=b3u + MO Center= 4.9D-16, -3.9D-10, 2.7D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.782661 5 N px 7 0.345256 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.334752D-01 Symmetry=b2u + MO Center= 3.5D-17, 3.2D-10, -5.7D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.782668 5 N py 8 0.345247 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.002114D-01 Symmetry=b1u + MO Center= -9.7D-32, 2.8D-26, -2.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098940 5 N pz 6 -0.845180 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.002246D-01 Symmetry=b3u + MO Center= -8.6D-16, -4.0D-10, 6.8D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098943 5 N px 4 -0.845174 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.002379D-01 Symmetry=b2u + MO Center= -7.6D-21, 8.1D-11, -2.8D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098946 5 N py 5 -0.845168 5 N py + + Vector 9 Occ=0.000000D+00 E= 4.904747D-01 Symmetry=ag + MO Center= 7.9D-16, -1.2D-09, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.988174 5 N s 2 -1.278996 5 N s + 10 -0.311868 5 N dxx 13 -0.311871 5 N dyy + 15 -0.311864 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.399363D+00 Symmetry=ag + MO Center= -6.1D-17, 1.1D-10, -3.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.399363D+00 Symmetry=b2g + MO Center= -2.0D-17, 8.9D-28, -9.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.399366D+00 Symmetry=b3g + MO Center= 4.8D-28, 3.9D-10, 5.7D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.399369D+00 Symmetry=b1g + MO Center= -3.5D-17, 7.9D-10, -1.6D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.399370D+00 Symmetry=ag + MO Center= -8.3D-18, 1.5D-09, -8.0D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.738934D+00 Symmetry=ag + MO Center= 3.2D-16, 2.1D-11, 2.8D-18, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.655199 5 N s 10 -1.267690 5 N dxx + 13 -1.267691 5 N dyy 15 -1.267688 5 N dzz + 2 1.199178 5 N s 1 -0.433800 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.439893D+01 Symmetry=ag + MO Center= -1.5D-18, 6.5D-14, 4.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001434 5 N s + + Vector 2 Occ=1.000000D+00 E=-5.782523D-01 Symmetry=ag + MO Center= 1.7D-16, -2.4D-10, 2.6D-15, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.557069 5 N s 2 0.536001 5 N s + 1 -0.245101 5 N s + + Vector 3 Occ=0.000000D+00 E=-1.178073D-01 Symmetry=b1u + MO Center= 1.6D-16, -1.7D-10, -1.5D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.663004 5 N pz 9 0.488677 5 N pz + + Vector 4 Occ=0.000000D+00 E=-1.178007D-01 Symmetry=b3u + MO Center= -1.1D-15, -1.7D-10, 2.3D-16, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.663012 5 N px 7 0.488667 5 N px + + Vector 5 Occ=0.000000D+00 E=-1.177940D-01 Symmetry=b2u + MO Center= 3.3D-21, 2.3D-10, -1.9D-21, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663021 5 N py 8 0.488657 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.128399D-01 Symmetry=b1u + MO Center= -9.5D-18, -3.9D-11, 4.9D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.043107 5 N pz 6 -0.941968 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.128522D-01 Symmetry=b3u + MO Center= -3.0D-14, -3.9D-11, -8.7D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.043112 5 N px 4 -0.941962 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.128645D-01 Symmetry=b2u + MO Center= -2.7D-21, 1.5D-11, 1.6D-21, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.043116 5 N py 5 -0.941956 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.787218D-01 Symmetry=ag + MO Center= 3.1D-14, 6.1D-26, -5.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.995299 5 N s 2 -1.282819 5 N s + 10 -0.336562 5 N dxx 13 -0.336565 5 N dyy + 15 -0.336560 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.552550D+00 Symmetry=ag + MO Center= -1.2D-16, -7.2D-28, -3.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.552551D+00 Symmetry=b2g + MO Center= -1.5D-16, -4.1D-26, -2.2D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.552554D+00 Symmetry=b3g + MO Center= -2.5D-20, 2.0D-10, -4.0D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.552558D+00 Symmetry=b1g + MO Center= -1.2D-21, 2.0D-10, -2.2D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.552558D+00 Symmetry=ag + MO Center= -9.3D-17, 7.9D-27, -2.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.872293D+00 Symmetry=ag + MO Center= 4.4D-16, 1.9D-25, -3.9D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.619522 5 N s 10 -1.261366 5 N dxx + 13 -1.261367 5 N dyy 15 -1.261364 5 N dzz + 2 1.227416 5 N s 1 -0.434152 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.991 0.991 0.991 0.991 0.991 0.991 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.112078 -3.339617 -0.772461 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.112053 -3.339595 -0.772458 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.112102 -3.339638 -0.772464 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26213819 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.578 -0.118 12.529 + 2 2 2 4 b3g -0.578 -0.118 12.530 + 3 2 2 5 b2g -0.578 -0.118 12.530 + 4 1 5 6 b3u -0.333 0.400 19.965 + 5 1 4 6 b2u -0.333 0.400 19.965 + 6 1 3 6 au -0.333 0.400 19.965 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.25E-01 0.73E-01 0.5 + 3 18 0 0.13E-02 0.46E-03 0.5 + 4 24 6 0.72E-04 0.16E-05 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.557704850079 a.u. + = 3.7523 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.414661519 a.u. 11.2835 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.72215 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14416 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag 0.05361 + Occ. 3 alpha b1u --- Virt. 10 alpha ag -0.06838 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g -0.06130 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g -0.06130 + Occ. 2 beta ag --- Virt. 3 beta b1u 0.99014 + ---------------------------------------------------------------------------- + Root 2 b3g 0.414667242 a.u. 11.2837 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.72215 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14416 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06130 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05361 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05005 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05005 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06130 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.99014 + ---------------------------------------------------------------------------- + Root 3 b2g 0.414672964 a.u. 11.2838 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72214 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14416 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06130 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06130 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05362 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06838 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.99014 + ---------------------------------------------------------------------------- + Root 4 b2u 0.677603474 a.u. 18.4385 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83551 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70668 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70743 + ---------------------------------------------------------------------------- + Root 5 au 0.677603483 a.u. 18.4385 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.48231 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.48237 YZ 0.00000 ZZ 0.96482 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u -0.81643 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u 0.40819 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u 0.40825 + ---------------------------------------------------------------------------- + Root 6 b3u 0.677608352 a.u. 18.4387 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.83551 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70631 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70780 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.557704850079 + Excitation energy = 0.414661518931 + Excited state energy = -54.143043331149 + + + Task times cpu: 2.6s wall: 2.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 150.5 + Time prior to 1st pass: 150.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996012 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5133815388 -5.45D+01 2.93D-02 1.19D-01 150.7 + 3.22D-03 1.15D-02 + d= 0,ls=0.0,diis 2 -54.5499526134 -3.66D-02 7.86D-03 1.78D-02 150.8 + 6.37D-03 1.57D-02 + d= 0,ls=0.0,diis 3 -54.5585138962 -8.56D-03 8.10D-04 8.78D-05 150.9 + 1.03D-03 1.03D-04 + d= 0,ls=0.0,diis 4 -54.5586099684 -9.61D-05 5.89D-05 2.00D-07 151.0 + 2.17D-04 5.29D-06 + d= 0,ls=0.0,diis 5 -54.5586120060 -2.04D-06 4.74D-06 5.61D-09 151.1 + 1.49D-06 2.95D-10 + d= 0,ls=0.0,diis 6 -54.5586120075 -1.48D-09 1.06D-07 1.62D-12 151.2 + 1.92D-08 8.55D-14 + + + Total DFT energy = -54.558612007507 + One electron energy = -73.940267303231 + Coulomb energy = 26.119592219763 + Exchange-Corr. energy = -6.737936924039 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999416604 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.436467D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.999339 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.827276D-01 Symmetry=ag + MO Center= -4.7D-16, -4.1D-10, 5.0D-16, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.605112 5 N s 3 0.468934 5 N s + 1 -0.253494 5 N s + + Vector 3 Occ=1.000000D+00 E=-4.007743D-01 Symmetry=b1u + MO Center= 1.4D-32, -2.3D-32, -3.8D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.784480 5 N pz 9 0.342888 5 N pz + + Vector 4 Occ=1.000000D+00 E=-4.007705D-01 Symmetry=b3u + MO Center= 3.4D-16, -2.1D-10, -3.8D-17, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.784487 5 N px 7 0.342880 5 N px + + Vector 5 Occ=1.000000D+00 E=-4.007667D-01 Symmetry=b2u + MO Center= -3.1D-17, 6.3D-11, -9.8D-18, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784493 5 N py 8 0.342871 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.488253D-01 Symmetry=b1u + MO Center= 1.2D-32, 4.3D-32, -1.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.099684 5 N pz 6 -0.843486 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.488384D-01 Symmetry=b3u + MO Center= -3.4D-15, -2.5D-10, -2.1D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.099687 5 N px 4 -0.843480 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.488515D-01 Symmetry=b2u + MO Center= -3.6D-21, 5.3D-11, 2.1D-27, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.099690 5 N py 5 -0.843474 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.395293D-01 Symmetry=ag + MO Center= 3.4D-15, -6.6D-10, -3.7D-31, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.999820 5 N s 2 -1.270294 5 N s + 10 -0.320544 5 N dxx 13 -0.320548 5 N dyy + 15 -0.320541 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.460323D+00 Symmetry=ag + MO Center= -5.0D-17, 6.3D-11, 4.4D-21, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.460324D+00 Symmetry=b2g + MO Center= 2.0D-27, 1.2D-27, 4.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.460327D+00 Symmetry=b3g + MO Center= 7.3D-28, -6.1D-29, 9.8D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.460330D+00 Symmetry=b1g + MO Center= 3.2D-17, 4.6D-10, -1.3D-20, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.460330D+00 Symmetry=ag + MO Center= -6.0D-18, 8.8D-10, 1.9D-29, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.814691D+00 Symmetry=ag + MO Center= 2.2D-16, 1.8D-11, 7.8D-32, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.641723 5 N s 10 -1.265521 5 N dxx + 13 -1.265523 5 N dyy 15 -1.265519 5 N dzz + 2 1.208161 5 N s 1 -0.434641 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.430918D+01 Symmetry=ag + MO Center= -1.5D-18, 4.7D-14, 1.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000459 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.425757D-01 Symmetry=ag + MO Center= -5.2D-16, -9.6D-11, 4.4D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.562031 5 N s 2 0.535416 5 N s + 1 -0.246879 5 N s + + Vector 3 Occ=0.000000D+00 E=-6.522137D-02 Symmetry=b1u + MO Center= -6.1D-17, -1.1D-10, 9.9D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.638939 5 N pz 9 0.514933 5 N pz + + Vector 4 Occ=0.000000D+00 E=-6.521447D-02 Symmetry=b3u + MO Center= 4.8D-16, 2.1D-29, 6.4D-27, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638948 5 N px 7 0.514923 5 N px + + Vector 5 Occ=0.000000D+00 E=-6.520758D-02 Symmetry=b2u + MO Center= -2.4D-17, 2.2D-10, 1.2D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.638957 5 N py 8 0.514913 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.597305D-01 Symmetry=b1u + MO Center= 1.0D-17, -1.7D-11, 1.9D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.030399 5 N pz 6 0.958455 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.597425D-01 Symmetry=b3u + MO Center= -1.7D-14, -1.7D-11, 9.7D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.030404 5 N px 4 0.958448 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.597544D-01 Symmetry=b2u + MO Center= -4.4D-22, 7.6D-12, 2.5D-22, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.030409 5 N py 5 0.958442 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.209788D-01 Symmetry=ag + MO Center= 1.7D-14, -5.3D-10, -1.9D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.001578 5 N s 2 -1.278202 5 N s + 10 -0.342140 5 N dxx 13 -0.342142 5 N dyy + 15 -0.342138 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.620250D+00 Symmetry=ag + MO Center= 4.6D-19, 2.9D-11, -6.0D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.620251D+00 Symmetry=b2g + MO Center= 5.1D-17, -2.9D-36, -9.7D-19, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.620254D+00 Symmetry=b3g + MO Center= -6.3D-29, 1.2D-10, -1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.620258D+00 Symmetry=b1g + MO Center= 2.4D-17, 1.7D-11, -1.5D-27, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.620258D+00 Symmetry=ag + MO Center= 3.8D-20, 4.1D-10, 2.4D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.938484D+00 Symmetry=ag + MO Center= 1.3D-16, -3.1D-11, -1.7D-16, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.610038 5 N s 10 -1.259867 5 N dxx + 13 -1.259869 5 N dyy 15 -1.259865 5 N dzz + 2 1.232481 5 N s 1 -0.435457 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.987 0.987 0.987 0.987 0.987 0.987 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7525 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.100744 -3.326084 -0.774660 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.100720 -3.326063 -0.774657 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.100768 -3.326105 -0.774663 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26213819 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.643 -0.065 15.711 + 2 2 2 4 b3g -0.643 -0.065 15.711 + 3 2 2 5 b2g -0.643 -0.065 15.711 + 4 1 5 6 b3u -0.401 0.449 23.119 + 5 1 4 6 b2u -0.401 0.449 23.119 + 6 1 3 6 au -0.401 0.449 23.119 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.40E-01 0.68E-01 0.5 + 3 18 0 0.95E-02 0.46E-02 0.5 + 4 24 0 0.13E-02 0.50E-04 0.5 + 5 30 6 0.93E-04 0.40E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.558612007507 a.u. + = 3.7525 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.413995864 a.u. 11.2654 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72206 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14390 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05222 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06850 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06142 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06142 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98902 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.06637 + ---------------------------------------------------------------------------- + Root 2 b3g 0.414001606 a.u. 11.2656 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X -0.72206 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14390 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g -0.06142 + Occ. 4 alpha b3u --- Virt. 9 alpha ag 0.05222 + Occ. 4 alpha b3u --- Virt. 10 alpha ag 0.05015 + Occ. 4 alpha b3u --- Virt. 14 alpha ag 0.05015 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g -0.06142 + Occ. 2 beta ag --- Virt. 4 beta b3u 0.98902 + Occ. 2 beta ag --- Virt. 7 beta b3u 0.06637 + ---------------------------------------------------------------------------- + Root 3 b2g 0.414007347 a.u. 11.2657 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.72205 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14390 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g -0.06142 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g -0.06142 + Occ. 5 alpha b2u --- Virt. 9 alpha ag 0.05223 + Occ. 5 alpha b2u --- Virt. 14 alpha ag -0.06850 + Occ. 2 beta ag --- Virt. 5 beta b2u 0.98902 + Occ. 2 beta ag --- Virt. 8 beta b2u 0.06637 + ---------------------------------------------------------------------------- + Root 4 b2u 0.691290902 a.u. 18.8110 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83365 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70653 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70758 + ---------------------------------------------------------------------------- + Root 5 au 0.691290909 a.u. 18.8110 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48132 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48115 YZ 0.00000 ZZ -0.96267 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40827 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40813 + ---------------------------------------------------------------------------- + Root 6 b3u 0.691295743 a.u. 18.8111 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.83364 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u -0.70600 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u -0.70811 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.558612007507 + Excitation energy = 0.413995864226 + Excited state energy = -54.144616143281 + + + Task times cpu: 3.1s wall: 3.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N user specified 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 6 + au 0 + b1g 1 + b1u 2 + b2g 1 + b2u 2 + b3g 1 + b3u 2 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 15 + number of shells: 6 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + N 0.65 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -54.29651041 + + Non-variational initial energy + ------------------------------ + + Total energy = -53.813956 + 1-e energy = -73.805676 + 2-e energy = 19.991720 + HOMO = -0.205286 + LUMO = -0.205280 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 b1u 7 b3u 8 b2u 9 ag 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + + Time after variat. SCF: 153.7 + Time prior to 1st pass: 153.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.00 12996012 + Stack Space remaining (MW): 13.11 13106922 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -54.5443578337 -5.45D+01 2.88D-02 1.10D-01 153.8 + 3.24D-03 6.78D-03 + d= 0,ls=0.0,diis 2 -54.5784105897 -3.41D-02 7.76D-03 1.84D-02 153.9 + 6.10D-03 1.54D-02 + d= 0,ls=0.0,diis 3 -54.5870338911 -8.62D-03 5.98D-04 3.44D-05 154.0 + 1.18D-03 1.46D-04 + d= 0,ls=0.0,diis 4 -54.5871201855 -8.63D-05 6.18D-05 3.16D-07 154.1 + 1.64D-04 2.62D-06 + d= 0,ls=0.0,diis 5 -54.5871214013 -1.22D-06 4.37D-06 4.20D-09 154.2 + 7.65D-07 1.07D-10 + d= 0,ls=0.0,diis 6 -54.5871214024 -1.13D-09 7.51D-08 7.62D-13 154.3 + 9.14D-09 6.70D-14 + + + Total DFT energy = -54.587121402398 + One electron energy = -73.920328740144 + Coulomb energy = 26.097540320045 + Exchange-Corr. energy = -6.764332982300 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.999999405876 + + Total iterative time = 0.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 2.0 2.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 1.0 0.0 + b2g 0.0 0.0 + b2u 1.0 0.0 + b3g 0.0 0.0 + b3u 1.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.454127D+01 Symmetry=ag + MO Center= -3.9D-18, 2.4D-13, 3.5D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.000134 5 N s + + Vector 2 Occ=1.000000D+00 E=-8.731552D-01 Symmetry=ag + MO Center= -4.5D-16, -4.4D-10, 5.2D-16, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.603897 5 N s 3 0.473423 5 N s + 1 -0.252439 5 N s + + Vector 3 Occ=1.000000D+00 E=-3.965338D-01 Symmetry=b1u + MO Center= -4.3D-18, -2.1D-10, -4.6D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.782074 5 N pz 9 0.346019 5 N pz + + Vector 4 Occ=1.000000D+00 E=-3.965299D-01 Symmetry=b3u + MO Center= 3.0D-16, -2.2D-10, -9.2D-18, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.782081 5 N px 7 0.346011 5 N px + + Vector 5 Occ=1.000000D+00 E=-3.965261D-01 Symmetry=b2u + MO Center= -1.3D-17, 1.1D-10, 1.8D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.782088 5 N py 8 0.346002 5 N py + + Vector 6 Occ=0.000000D+00 E= 4.483374D-01 Symmetry=b1u + MO Center= -5.9D-32, 1.0D-26, -1.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.098703 5 N pz 6 -0.845718 5 N pz + + Vector 7 Occ=0.000000D+00 E= 4.483505D-01 Symmetry=b3u + MO Center= 1.3D-16, 5.6D-32, 8.4D-32, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.098706 5 N px 4 -0.845711 5 N px + + Vector 8 Occ=0.000000D+00 E= 4.483636D-01 Symmetry=b2u + MO Center= 1.6D-26, 4.7D-11, -1.1D-26, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.098709 5 N py 5 -0.845705 5 N py + + Vector 9 Occ=0.000000D+00 E= 5.368944D-01 Symmetry=ag + MO Center= 3.7D-17, -6.6D-10, 5.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.995945 5 N s 2 -1.273571 5 N s + 10 -0.318170 5 N dxx 13 -0.318173 5 N dyy + 15 -0.318166 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.460194D+00 Symmetry=ag + MO Center= 9.6D-18, 6.4D-11, 8.6D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258815 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.460195D+00 Symmetry=b2g + MO Center= 4.3D-18, 3.1D-29, 9.2D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.460198D+00 Symmetry=b3g + MO Center= -1.4D-27, 2.1D-10, -1.8D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.460201D+00 Symmetry=b1g + MO Center= 1.3D-17, 2.2D-10, -6.5D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.460202D+00 Symmetry=ag + MO Center= -1.8D-17, 8.7D-10, -3.5D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965923 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258823 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.811765D+00 Symmetry=ag + MO Center= -1.3D-18, 1.6D-11, 9.6D-19, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.645142 5 N s 10 -1.266124 5 N dxx + 13 -1.266126 5 N dyy 15 -1.266122 5 N dzz + 2 1.205322 5 N s 1 -0.433372 5 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.448001D+01 Symmetry=ag + MO Center= -1.2D-18, 5.4D-14, 1.6D-18, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.001359 5 N s + + Vector 2 Occ=1.000000D+00 E=-6.428293D-01 Symmetry=ag + MO Center= -5.2D-16, -9.6D-11, 4.4D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561564 5 N s 2 0.536356 5 N s + 1 -0.245743 5 N s + + Vector 3 Occ=0.000000D+00 E=-6.735695D-02 Symmetry=b1u + MO Center= -2.6D-17, -1.0D-10, 2.2D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.644196 5 N pz 9 0.509263 5 N pz + + Vector 4 Occ=0.000000D+00 E=-6.735012D-02 Symmetry=b3u + MO Center= -2.9D-17, -1.0D-10, -1.5D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644205 5 N px 7 0.509253 5 N px + + Vector 5 Occ=0.000000D+00 E=-6.734328D-02 Symmetry=b2u + MO Center= -5.7D-18, 2.1D-10, 3.1D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644215 5 N py 8 0.509243 5 N py + + Vector 6 Occ=0.000000D+00 E= 5.572743D-01 Symmetry=b1u + MO Center= -4.6D-19, -1.8D-11, 1.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.033213 5 N pz 6 0.954929 5 N pz + + Vector 7 Occ=0.000000D+00 E= 5.572863D-01 Symmetry=b3u + MO Center= -1.5D-14, -1.8D-11, 2.3D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.033218 5 N px 4 0.954923 5 N px + + Vector 8 Occ=0.000000D+00 E= 5.572984D-01 Symmetry=b2u + MO Center= -5.8D-22, 7.3D-12, 3.0D-22, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.033223 5 N py 5 0.954917 5 N py + + Vector 9 Occ=0.000000D+00 E= 6.212974D-01 Symmetry=ag + MO Center= 1.6D-14, -5.1D-10, -1.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.998516 5 N s 2 -1.280496 5 N s + 10 -0.339545 5 N dxx 13 -0.339547 5 N dyy + 15 -0.339543 5 N dzz + + Vector 10 Occ=0.000000D+00 E= 1.615509D+00 Symmetry=ag + MO Center= 2.9D-17, 2.8D-11, 1.2D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.965928 5 N dzz 10 -0.707105 5 N dxx + 13 -0.258816 5 N dyy + + Vector 11 Occ=0.000000D+00 E= 1.615510D+00 Symmetry=b2g + MO Center= 2.6D-17, -1.7D-27, 1.3D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732051 5 N dxz + + Vector 12 Occ=0.000000D+00 E= 1.615513D+00 Symmetry=b3g + MO Center= 3.7D-27, 1.2D-10, -3.1D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.732051 5 N dyz + + Vector 13 Occ=0.000000D+00 E= 1.615516D+00 Symmetry=b1g + MO Center= 5.7D-18, 1.2D-10, 1.0D-28, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 5 N dxy + + Vector 14 Occ=0.000000D+00 E= 1.615517D+00 Symmetry=ag + MO Center= 6.7D-18, 3.9D-10, 7.1D-18, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.965924 5 N dyy 10 -0.707109 5 N dxx + 15 -0.258822 5 N dzz + + Vector 15 Occ=0.000000D+00 E= 2.929418D+00 Symmetry=ag + MO Center= 1.7D-16, -2.9D-11, -1.8D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613994 5 N s 10 -1.260562 5 N dxx + 13 -1.260564 5 N dyy 15 -1.260561 5 N dzz + 2 1.229685 5 N s 1 -0.434030 5 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.988 0.988 0.988 0.988 0.988 0.988 0.999 1.000 + + + alpha 11 12 13 14 15 + beta 11 12 13 14 15 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7523 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -2.000000 7.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.118706 -3.344759 -0.773947 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -4.118682 -3.344738 -0.773944 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.118730 -3.344780 -0.773950 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 30 + Alpha orbitals : 15 + Beta orbitals : 15 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 15 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 7 + Alpha electrons : 5 + Beta electrons : 2 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213950 doubles + Available MA space size is 26213819 doubles + Length of a trial vector is 50 26 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1230606 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 2 3 b1g -0.643 -0.067 15.659 + 2 2 2 4 b3g -0.643 -0.067 15.660 + 3 2 2 5 b2g -0.643 -0.067 15.660 + 4 1 5 6 b3u -0.397 0.448 22.990 + 5 1 4 6 b2u -0.397 0.448 22.990 + 6 1 3 6 au -0.397 0.448 22.990 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.17E+00 0.10+100 0.4 + 2 12 0 0.40E-01 0.69E-01 0.5 + 3 18 0 0.94E-02 0.46E-02 0.5 + 4 24 0 0.12E-02 0.46E-04 0.5 + 5 30 6 0.86E-04 0.40E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -54.587121402398 a.u. + = 3.7523 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.414919496 a.u. 11.2905 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.72298 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14459 + + Occ. 3 alpha b1u --- Virt. 9 alpha ag -0.05384 + Occ. 3 alpha b1u --- Virt. 10 alpha ag 0.06846 + Occ. 4 alpha b3u --- Virt. 11 alpha b2g 0.06138 + Occ. 5 alpha b2u --- Virt. 12 alpha b3g 0.06138 + Occ. 2 beta ag --- Virt. 3 beta b1u -0.98924 + Occ. 2 beta ag --- Virt. 6 beta b1u -0.06087 + ---------------------------------------------------------------------------- + Root 2 b3g 0.414925238 a.u. 11.2907 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.72298 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14459 + + Occ. 3 alpha b1u --- Virt. 11 alpha b2g 0.06138 + Occ. 4 alpha b3u --- Virt. 9 alpha ag -0.05384 + Occ. 4 alpha b3u --- Virt. 10 alpha ag -0.05012 + Occ. 4 alpha b3u --- Virt. 14 alpha ag -0.05012 + Occ. 5 alpha b2u --- Virt. 13 alpha b1g 0.06138 + Occ. 2 beta ag --- Virt. 4 beta b3u -0.98924 + Occ. 2 beta ag --- Virt. 7 beta b3u -0.06087 + ---------------------------------------------------------------------------- + Root 3 b2g 0.414930979 a.u. 11.2909 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.72298 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.14459 + + Occ. 3 alpha b1u --- Virt. 12 alpha b3g 0.06138 + Occ. 4 alpha b3u --- Virt. 13 alpha b1g 0.06138 + Occ. 5 alpha b2u --- Virt. 9 alpha ag -0.05385 + Occ. 5 alpha b2u --- Virt. 14 alpha ag 0.06847 + Occ. 2 beta ag --- Virt. 5 beta b2u -0.98924 + Occ. 2 beta ag --- Virt. 8 beta b2u -0.06087 + ---------------------------------------------------------------------------- + Root 4 b2u 0.686616040 a.u. 18.6838 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.83729 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 7 alpha b3u -0.70654 + Occ. 4 alpha b3u --- Virt. 6 alpha b1u -0.70757 + ---------------------------------------------------------------------------- + Root 5 au 0.686616047 a.u. 18.6838 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.48343 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.48325 YZ 0.00000 ZZ -0.96687 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 6 alpha b1u 0.81645 + Occ. 4 alpha b3u --- Virt. 7 alpha b3u -0.40827 + Occ. 5 alpha b2u --- Virt. 8 alpha b2u -0.40813 + ---------------------------------------------------------------------------- + Root 6 b3u 0.686620846 a.u. 18.6839 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.83728 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 3 alpha b1u --- Virt. 8 alpha b2u 0.70602 + Occ. 5 alpha b2u --- Virt. 6 alpha b1u 0.70809 + + Target root = 1 + Target symmetry = none + Ground state energy = -54.587121402398 + Excitation energy = 0.414919496033 + Excited state energy = -54.172201906365 + + + Task times cpu: 3.1s wall: 3.1s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 5.15e+04 5.15e+04 3.20e+06 1.38e+06 4.48e+05 1.25e+04 0 2.75e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 1.88e+09 3.85e+08 6.19e+08 2.25e+07 0.00e+00 2.20e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 6604048 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 48 + current total bytes 0 0 + maximum total bytes 1945088 22510872 + maximum total K-bytes 1946 22511 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 156.7s wall: 157.3s diff --git a/QA/tests/nwxc_mx_tddft_4p/nwxc_mx_tddft_4p.nw b/QA/tests/nwxc_mx_tddft_4p/nwxc_mx_tddft_4p.nw new file mode 100644 index 0000000000..23fbf3f6f4 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_4p/nwxc_mx_tddft_4p.nw @@ -0,0 +1,1217 @@ +# $Id: nwxc_nwdft_4p.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + P 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +P S + 20024.9360000 -0.0017787 + 2999.4410000 -0.0136541 + 679.0868000 -0.0681442 + 189.9438900 -0.2336137 + 60.6834770 -0.4757401 + 20.3982250 -0.3535470 +P S + 40.5941630 -0.0922427 + 4.1972196 0.5774677 + 1.5192955 0.4983773 +P S + 2.4458587 0.1631695 + 0.3116158 -0.6787174 +P S + 0.1120101 1.0000000 +P P + 195.3993700 -0.0116298 + 45.6667490 -0.0811413 + 14.0730670 -0.2837706 + 4.7572427 -0.5004074 + 1.6035065 -0.3357758 +P P + 0.7039432 -0.2471697 + 0.2451145 -0.5552025 +P P + 0.0831324 1.0000000 +P D + 0.5500000 1.0000000 +end + +tddft + cis + nroots 6 +end + +# LDA exchange + +dft + mult 4 + odft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + mult 4 + odft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_4p/nwxc_mx_tddft_4p.out b/QA/tests/nwxc_mx_tddft_4p/nwxc_mx_tddft_4p.out new file mode 100644 index 0000000000..91e7e71012 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_4p/nwxc_mx_tddft_4p.out @@ -0,0 +1,43454 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_4p.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_4p.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + P 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +P S + 20024.9360000 -0.0017787 + 2999.4410000 -0.0136541 + 679.0868000 -0.0681442 + 189.9438900 -0.2336137 + 60.6834770 -0.4757401 + 20.3982250 -0.3535470 +P S + 40.5941630 -0.0922427 + 4.1972196 0.5774677 + 1.5192955 0.4983773 +P S + 2.4458587 0.1631695 + 0.3116158 -0.6787174 +P S + 0.1120101 1.0000000 +P P + 195.3993700 -0.0116298 + 45.6667490 -0.0811413 + 14.0730670 -0.2837706 + 4.7572427 -0.5004074 + 1.6035065 -0.3357758 +P P + 0.7039432 -0.2471697 + 0.2451145 -0.5552025 +P P + 0.0831324 1.0000000 +P D + 0.5500000 1.0000000 +end + +tddft + cis + nroots 6 +end + +# LDA exchange + +dft + mult 4 + odft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + mult 4 + odft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 4 + odft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + mult 4 + odft + vectors input atomic + xc s12g +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc hse03 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Wed Mar 26 10:23:10 2014 + + compiled = Tue_Mar_25_18:03:27_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_4p.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bq 0.0100 0.00000000 0.00000000 10.00000000 + 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 + 3 bq -0.0100 0.00000000 10.00000000 0.00000000 + 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 + 5 P 15.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + P 30.973760 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 3 5 + + + XYZ format geometry + ------------------- + 5 + geometry + bq 0.00000000 0.00000000 10.00000000 + bq 0.00000000 0.00000000 -10.00000000 + bq 0.00000000 10.00000000 0.00000000 + bq 0.00000000 -10.00000000 0.00000000 + P 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + P (Phosphorous) + --------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.00249360E+04 -0.001779 + 1 S 2.99944100E+03 -0.013654 + 1 S 6.79086800E+02 -0.068144 + 1 S 1.89943890E+02 -0.233614 + 1 S 6.06834770E+01 -0.475740 + 1 S 2.03982250E+01 -0.353547 + + 2 S 4.05941630E+01 -0.092243 + 2 S 4.19721960E+00 0.577468 + 2 S 1.51929550E+00 0.498377 + + 3 S 2.44585870E+00 0.163170 + 3 S 3.11615800E-01 -0.678717 + + 4 S 1.12010100E-01 1.000000 + + 5 P 1.95399370E+02 -0.011630 + 5 P 4.56667490E+01 -0.081141 + 5 P 1.40730670E+01 -0.283771 + 5 P 4.75724270E+00 -0.500407 + 5 P 1.60350650E+00 -0.335776 + + 6 P 7.03943200E-01 -0.247170 + 6 P 2.45114500E-01 -0.555203 + + 7 P 8.31324000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727869 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -338.8200760776 -3.39D+02 2.24D-02 8.72D-02 0.3 + 9.32D-03 7.46D-02 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -338.8333497834 -1.33D-02 1.16D-02 4.41D-03 0.4 + 6.94D-03 2.03D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -338.8357621001 -2.41D-03 4.13D-03 1.68D-03 0.4 + 2.38D-03 8.96D-04 + d= 0,ls=0.0,diis 4 -338.8367831069 -1.02D-03 9.59D-05 6.53D-07 0.5 + 1.88D-05 8.34D-08 + d= 0,ls=0.0,diis 5 -338.8367835210 -4.14D-07 7.73D-07 7.72D-10 0.6 + 1.09D-05 5.36D-09 + d= 0,ls=0.0,diis 6 -338.8367835247 -3.67D-09 1.08D-07 2.34D-12 0.6 + 2.72D-07 4.11D-12 + + + Total DFT energy = -338.836783524669 + One electron energy = -470.950971876863 + Coulomb energy = 152.811734171326 + Exchange-Corr. energy = -20.697545819131 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000003894 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.597447D+01 Symmetry=ag + MO Center= 9.8D-15, -1.1D-14, 2.2D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996136 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.257636D+00 Symmetry=ag + MO Center= 7.8D-12, -6.3D-12, -1.2D-13, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.037347 5 P s 1 0.297489 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.508787D+00 Symmetry=b1u + MO Center= -4.7D-27, -4.7D-27, 1.1D-13, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993744 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.508786D+00 Symmetry=b3u + MO Center= -8.8D-12, -7.5D-23, 3.6D-25, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.993744 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.508786D+00 Symmetry=b2u + MO Center= 6.1D-23, 7.1D-12, -2.9D-25, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.993744 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.071003D-01 Symmetry=ag + MO Center= 3.2D-09, -2.9D-09, 1.6D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624031 5 P s 4 -0.447679 5 P s + 2 0.365468 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.019202D-01 Symmetry=b1u + MO Center= 3.2D-10, -9.9D-11, -1.6D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.757865 5 P pz 13 -0.374793 5 P pz + 7 -0.272046 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.019088D-01 Symmetry=b3u + MO Center= -3.2D-09, 1.3D-19, 1.4D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.757895 5 P px 11 -0.374759 5 P px + 5 -0.272053 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.018974D-01 Symmetry=b2u + MO Center= -1.2D-19, 2.8D-09, -6.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.757926 5 P py 12 -0.374726 5 P py + 6 -0.272061 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.108190D-01 Symmetry=b1u + MO Center= -5.0D-10, -2.3D-11, 1.4D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.235765 5 P pz 10 1.123249 5 P pz + 7 -0.279342 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.108475D-01 Symmetry=b3u + MO Center= -4.9D-11, -9.0D-21, 5.6D-19, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.235775 5 P px 8 1.123228 5 P px + 5 -0.279335 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.108761D-01 Symmetry=b2u + MO Center= 7.2D-21, 4.0D-11, -8.9D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.235785 5 P py 9 1.123207 5 P py + 6 -0.279327 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.483411D-01 Symmetry=ag + MO Center= -2.8D-25, -1.9D-25, -1.4D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837846 5 P s 3 1.521101 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.964554D-01 Symmetry=ag + MO Center= 8.1D-26, -6.6D-26, -3.6D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258813 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.964560D-01 Symmetry=b2g + MO Center= 1.8D-10, -1.4D-29, 1.4D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.964594D-01 Symmetry=b3g + MO Center= 4.9D-44, 1.2D-10, -2.9D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.964628D-01 Symmetry=b1g + MO Center= -3.7D-36, -4.9D-35, 1.3D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.964634D-01 Symmetry=ag + MO Center= -1.5D-25, 4.0D-26, -2.6D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707106 5 P dxx + 19 -0.258825 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.159280D+00 Symmetry=ag + MO Center= -1.1D-25, 3.5D-25, 3.9D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.882530 5 P s 14 2.590509 5 P dxx + 17 2.590510 5 P dyy 19 2.590509 5 P dzz + 2 0.636218 5 P s 1 0.205856 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.596170D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996157 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.241616D+00 Symmetry=ag + MO Center= 1.1D-11, -8.8D-12, -1.1D-13, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.038472 5 P s 1 0.297826 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.489072D+00 Symmetry=b1u + MO Center= -3.7D-27, -3.7D-27, 1.0D-13, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994823 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.489071D+00 Symmetry=b3u + MO Center= -1.1D-11, -4.9D-23, 4.0D-25, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994823 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.489070D+00 Symmetry=b2u + MO Center= 4.0D-23, 9.2D-12, -3.3D-25, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994823 5 P py + + Vector 6 Occ=1.000000D+00 E=-3.824277D-01 Symmetry=ag + MO Center= 1.9D-09, -1.7D-09, 1.9D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.658694 5 P s 4 -0.463624 5 P s + 2 0.368036 5 P s + + Vector 7 Occ=0.000000D+00 E=-8.407689D-02 Symmetry=b1u + MO Center= -5.3D-25, -5.3D-25, -2.0D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.698186 5 P pz 13 -0.438836 5 P pz + 7 -0.254920 5 P pz + + Vector 8 Occ=0.000000D+00 E=-8.406346D-02 Symmetry=b3u + MO Center= -1.9D-09, 3.8D-20, -5.2D-22, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.698218 5 P px 11 -0.438802 5 P px + 5 -0.254928 5 P px + + Vector 9 Occ=0.000000D+00 E=-8.405002D-02 Symmetry=b2u + MO Center= -3.4D-20, 1.7D-09, 4.7D-22, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.698251 5 P py 12 -0.438768 5 P py + 6 -0.254936 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.917600D-01 Symmetry=b1u + MO Center= -1.3D-10, -2.1D-11, 1.0D-11, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.214503 5 P pz 10 1.161344 5 P pz + 7 -0.291396 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.917872D-01 Symmetry=b3u + MO Center= -1.2D-11, -1.8D-21, 5.9D-19, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.214515 5 P px 8 1.161324 5 P px + 5 -0.291388 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.918143D-01 Symmetry=b2u + MO Center= 2.0D-21, 1.2D-11, 2.0D-20, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.214528 5 P py 9 1.161304 5 P py + 6 -0.291381 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.428814D-01 Symmetry=ag + MO Center= -3.1D-25, -1.0D-24, -1.0D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833862 5 P s 3 1.548965 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.302877D-01 Symmetry=ag + MO Center= -2.6D-25, 7.7D-26, -2.1D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.302885D-01 Symmetry=b2g + MO Center= 1.3D-10, -3.0D-30, -4.3D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.302934D-01 Symmetry=b3g + MO Center= -2.0D-42, 2.1D-11, -7.3D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.302984D-01 Symmetry=b1g + MO Center= 3.4D-35, -2.4D-35, -7.2D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.302992D-01 Symmetry=ag + MO Center= -1.5D-25, -1.5D-25, -1.5D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.246390D+00 Symmetry=ag + MO Center= -4.3D-26, 1.8D-25, 4.4D-14, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.871469 5 P s 14 2.590973 5 P dxx + 17 2.590974 5 P dyy 19 2.590971 5 P dzz + 2 0.632471 5 P s 1 0.204636 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.333055 -8.489636 -1.843419 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.332903 -8.489497 -1.843406 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.333208 -8.489775 -1.843433 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.382 -0.084 8.119 + 2 2 6 8 b3g -0.382 -0.084 8.119 + 3 2 6 9 b2g -0.382 -0.084 8.119 + 4 1 9 10 b3u -0.202 0.211 11.231 + 5 1 8 10 b2u -0.202 0.211 11.231 + 6 1 7 10 au -0.202 0.211 11.231 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.3 + 2 12 0 0.37E-01 0.31E-01 0.4 + 3 18 0 0.97E-02 0.20E-02 0.4 + 4 24 5 0.77E-03 0.11E-03 0.4 + 5 25 6 0.28E-04 0.60E-06 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -338.836783524669 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.293745744 a.u. 7.9932 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.92007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16578 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06971 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11473 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10287 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10287 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97969 + ---------------------------------------------------------------------------- + Root 2 b3g 0.293758696 a.u. 7.9936 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.92007 Y 0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16578 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06971 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10287 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08399 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08399 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10287 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97968 + ---------------------------------------------------------------------------- + Root 3 b2g 0.293771648 a.u. 7.9939 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.92006 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16579 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06970 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10287 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10287 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11474 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97968 + ---------------------------------------------------------------------------- + Root 4 b2u 0.405695576 a.u. 11.0395 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.70861 + Transition Moments YY 0.00000 YZ 0.00001 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70483 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70880 + ---------------------------------------------------------------------------- + Root 5 au 0.405695608 a.u. 11.0395 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.98985 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.98190 YZ 0.00000 ZZ 1.97351 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81625 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40963 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40635 + ---------------------------------------------------------------------------- + Root 6 b3u 0.405704061 a.u. 11.0398 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00001 + Transition Moments YY 0.00000 YZ 1.70855 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70284 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.71078 + + Target root = 1 + Target symmetry = none + Ground state energy = -338.836783524669 + Excitation energy = 0.293745743737 + Excited state energy = -338.543037780931 + + + Task times cpu: 2.2s wall: 2.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 2.4 + Time prior to 1st pass: 2.4 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727869 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6387226871 -3.41D+02 2.41D-02 4.28D-02 2.6 + 9.70D-03 3.05D-02 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.6507280625 -1.20D-02 1.16D-02 5.57D-03 2.8 + 7.32D-03 2.86D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.6543946673 -3.67D-03 3.20D-03 1.01D-03 2.9 + 1.87D-03 5.92D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.6549838831 -5.89D-04 6.68D-05 2.46D-07 3.1 + 4.12D-05 8.72D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.6549841128 -2.30D-07 9.63D-07 7.34D-10 3.2 + 9.86D-06 4.24D-09 + + + Total DFT energy = -340.654984112845 + One electron energy = -471.187382082639 + Coulomb energy = 153.075278004730 + Exchange-Corr. energy = -22.542880034935 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004348 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.639926D+01 Symmetry=ag + MO Center= -1.6D-14, 1.2D-13, -4.4D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996778 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.310637D+00 Symmetry=ag + MO Center= -1.2D-10, 9.5D-11, 6.8D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041173 5 P s 1 0.297368 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.538443D+00 Symmetry=b1u + MO Center= -5.0D-24, -5.0D-24, -6.6D-12, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994768 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.538443D+00 Symmetry=b3u + MO Center= 1.2D-10, 3.0D-21, 8.6D-23, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994768 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.538442D+00 Symmetry=b2u + MO Center= -2.3D-21, -9.0D-11, -6.7D-23, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994768 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.166250D-01 Symmetry=ag + MO Center= 3.6D-09, -2.9D-09, 4.2D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.619031 5 P s 4 -0.440609 5 P s + 2 0.361263 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.086452D-01 Symmetry=b1u + MO Center= 6.1D-12, 4.1D-12, -4.3D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.766206 5 P pz 13 -0.365616 5 P pz + 7 -0.272173 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.086341D-01 Symmetry=b3u + MO Center= -3.5D-09, 3.7D-19, 4.2D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.766237 5 P px 11 -0.365582 5 P px + 5 -0.272180 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.086230D-01 Symmetry=b2u + MO Center= -3.0D-19, 2.8D-09, -1.7D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.766267 5 P py 12 -0.365548 5 P py + 6 -0.272188 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.080731D-01 Symmetry=b1u + MO Center= -3.0D-11, 1.8D-12, 2.5D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238516 5 P pz 10 1.117634 5 P pz + 7 -0.275550 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.081017D-01 Symmetry=b3u + MO Center= -1.5D-10, -7.0D-20, 4.0D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.238526 5 P px 8 1.117613 5 P px + 5 -0.275543 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.081304D-01 Symmetry=b2u + MO Center= 4.6D-20, 1.0D-10, -1.1D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238536 5 P py 9 1.117593 5 P py + 6 -0.275535 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.469978D-01 Symmetry=ag + MO Center= 4.0D-24, -1.3D-24, -2.1D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839563 5 P s 3 1.513860 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.884987D-01 Symmetry=ag + MO Center= 5.3D-25, -2.3D-26, -1.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965925 5 P dzz 14 -0.707112 5 P dxx + 17 -0.258807 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.884993D-01 Symmetry=b2g + MO Center= 2.4D-11, 1.4D-32, -2.3D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.885024D-01 Symmetry=b3g + MO Center= -1.9D-43, -5.9D-12, -7.4D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.885056D-01 Symmetry=b1g + MO Center= 8.9D-27, 1.1D-27, -5.4D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.885061D-01 Symmetry=ag + MO Center= 2.2D-25, 3.5D-25, -1.2D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707102 5 P dxx + 19 -0.258831 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.152296D+00 Symmetry=ag + MO Center= 1.8D-25, -5.1D-26, -9.5D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884883 5 P s 14 2.590338 5 P dxx + 17 2.590339 5 P dyy 19 2.590337 5 P dzz + 2 0.632792 5 P s 1 0.204099 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.638783D+01 Symmetry=ag + MO Center= -5.8D-15, 1.1D-13, -4.5D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996803 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.297902D+00 Symmetry=ag + MO Center= -1.1D-10, 8.0D-11, 6.5D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041725 5 P s 1 0.297502 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.521351D+00 Symmetry=b1u + MO Center= -4.5D-24, -4.5D-24, -6.3D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995614 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.521350D+00 Symmetry=b3u + MO Center= 9.9D-11, 2.1D-21, 6.9D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995614 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.521349D+00 Symmetry=b2u + MO Center= -1.6D-21, -7.6D-11, -5.2D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995614 5 P py + + Vector 6 Occ=1.000000D+00 E=-3.905384D-01 Symmetry=ag + MO Center= 5.5D-09, -5.2D-09, 2.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.665383 5 P s 4 -0.460891 5 P s + 2 0.365772 5 P s + + Vector 7 Occ=0.000000D+00 E=-9.093256D-02 Symmetry=b1u + MO Center= 6.3D-24, 6.3D-24, -2.1D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.692402 5 P pz 13 -0.444889 5 P pz + 7 -0.252034 5 P pz + + Vector 8 Occ=0.000000D+00 E=-9.091872D-02 Symmetry=b3u + MO Center= -5.5D-09, 4.5D-19, 2.2D-20, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.692435 5 P px 11 -0.444855 5 P px + 5 -0.252042 5 P px + + Vector 9 Occ=0.000000D+00 E=-9.090488D-02 Symmetry=b2u + MO Center= -4.2D-19, 5.2D-09, -2.0D-20, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.692468 5 P py 12 -0.444821 5 P py + 6 -0.252050 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.813882D-01 Symmetry=b1u + MO Center= -7.3D-24, -7.3D-24, -2.0D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212302 5 P pz 10 1.164838 5 P pz + 7 -0.291205 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.814154D-01 Symmetry=b3u + MO Center= -3.3D-11, -2.3D-20, -1.1D-21, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212314 5 P px 8 1.164818 5 P px + 5 -0.291198 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.814426D-01 Symmetry=b2u + MO Center= 3.3D-20, 4.2D-11, 1.6D-21, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212327 5 P py 9 1.164799 5 P py + 6 -0.291191 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.344391D-01 Symmetry=ag + MO Center= 1.2D-24, 1.8D-24, 7.2D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834543 5 P s 3 1.552048 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.257555D-01 Symmetry=ag + MO Center= -4.1D-25, 1.1D-25, 4.2D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707104 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.257564D-01 Symmetry=b2g + MO Center= -1.5D-38, -1.6D-41, -4.1D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.257617D-01 Symmetry=b3g + MO Center= 1.6D-41, -1.4D-38, 8.7D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.257670D-01 Symmetry=b1g + MO Center= 1.2D-34, -3.8D-35, -2.7D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.257678D-01 Symmetry=ag + MO Center= -2.2D-26, -4.7D-25, -3.6D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707110 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.229751D+00 Symmetry=ag + MO Center= 2.5D-26, 5.7D-25, 5.6D-28, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.869850 5 P s 14 2.591010 5 P dxx + 17 2.591012 5 P dyy 19 2.591009 5 P dzz + 2 0.628681 5 P s 1 0.202718 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.230087 -8.391941 -1.838146 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.229935 -8.391804 -1.838132 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.230238 -8.392078 -1.838160 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.391 -0.091 8.153 + 2 2 6 8 b3g -0.391 -0.091 8.153 + 3 2 6 9 b2g -0.391 -0.091 8.153 + 4 1 9 10 b3u -0.209 0.208 11.339 + 5 1 8 10 b2u -0.209 0.208 11.339 + 6 1 7 10 au -0.209 0.208 11.339 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.5 + 2 12 0 0.33E-01 0.32E-01 0.8 + 3 18 0 0.66E-02 0.17E-02 0.8 + 4 24 5 0.43E-03 0.45E-04 0.8 + 5 25 6 0.44E-04 0.86E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.654984112845 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.289181920 a.u. 7.8690 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.91820 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16254 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06952 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11670 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10463 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10464 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97901 + ---------------------------------------------------------------------------- + Root 2 b3g 0.289194881 a.u. 7.8694 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.91819 Y -0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16254 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06952 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10463 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08544 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08543 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10464 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97901 + ---------------------------------------------------------------------------- + Root 3 b2g 0.289207842 a.u. 7.8697 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.91818 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16255 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06951 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10464 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10464 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11671 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97901 + ---------------------------------------------------------------------------- + Root 4 b2u 0.404345941 a.u. 11.0028 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.68197 + Transition Moments YY 0.00000 YZ -0.00003 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70560 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70786 + ---------------------------------------------------------------------------- + Root 5 au 0.404345959 a.u. 11.0028 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.97249 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.96852 YZ 0.00000 ZZ 1.94272 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81615 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40877 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40711 + ---------------------------------------------------------------------------- + Root 6 b3u 0.404354815 a.u. 11.0031 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00003 + Transition Moments YY 0.00000 YZ 1.68192 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70447 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70898 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.654984112845 + Excitation energy = 0.289181920372 + Excited state energy = -340.365802192473 + + + Task times cpu: 4.3s wall: 4.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727869 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.4134340989 -3.40D+02 2.14D-02 3.26D-02 7.1 + 6.40D-03 1.66D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.4255332825 -1.21D-02 5.88D-03 2.06D-03 7.5 + 5.63D-03 2.09D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.4300742411 -4.54D-03 8.29D-04 8.71D-05 7.9 + 4.91D-04 1.07D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.4301033755 -2.91D-05 1.71D-04 8.88D-07 8.3 + 2.77D-04 3.43D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.4301061055 -2.73D-06 7.41D-05 3.15D-07 8.7 + 2.78D-05 8.37D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -340.4301062882 -1.83D-07 4.37D-06 1.74D-09 9.0 + 1.07D-05 5.23D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -340.4301062982 -1.00D-08 1.34D-06 1.19D-10 9.4 + 4.57D-07 3.92D-11 + + + Total DFT energy = -340.430106298231 + One electron energy = -471.194417023717 + Coulomb energy = 153.088869978815 + Exchange-Corr. energy = -22.324559253328 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004345 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.701909D+01 Symmetry=ag + MO Center= 1.8D-14, -6.0D-15, -2.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996765 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.539764D+00 Symmetry=ag + MO Center= -9.3D-13, 2.5D-12, 1.2D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043779 5 P s 1 0.298381 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.698033D+00 Symmetry=b1u + MO Center= -1.4D-13, 1.2D-13, -1.1D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995547 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.698032D+00 Symmetry=b3u + MO Center= -5.0D-12, -1.2D-22, -3.6D-21, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995547 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.698032D+00 Symmetry=b2u + MO Center= 4.5D-23, 1.8D-12, 6.7D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995547 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.765620D-01 Symmetry=ag + MO Center= 6.1D-09, -5.2D-09, -3.5D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.590544 5 P s 4 -0.449711 5 P s + 2 0.355986 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.418878D-01 Symmetry=b1u + MO Center= 6.9D-12, -2.0D-12, 3.6D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.769160 5 P pz 13 -0.362362 5 P pz + 7 -0.271372 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.418774D-01 Symmetry=b3u + MO Center= -6.0D-09, 7.3D-19, -8.6D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.769189 5 P px 11 -0.362329 5 P px + 5 -0.271379 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.418669D-01 Symmetry=b2u + MO Center= -6.3D-19, 5.2D-09, 3.7D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.769218 5 P py 12 -0.362296 5 P py + 6 -0.271386 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.416578D-01 Symmetry=b1u + MO Center= -1.1D-09, -8.5D-11, -2.4D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.239474 5 P pz 10 1.115642 5 P pz + 7 -0.273520 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.416858D-01 Symmetry=b3u + MO Center= -5.1D-11, -2.2D-20, -4.1D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.239484 5 P px 8 1.115621 5 P px + 5 -0.273512 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.417137D-01 Symmetry=b2u + MO Center= 6.4D-21, 2.1D-11, -1.1D-19, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.239493 5 P py 9 1.115601 5 P py + 6 -0.273505 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.852137D-01 Symmetry=ag + MO Center= 1.2D-24, -8.3D-25, 2.3D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837395 5 P s 3 1.492129 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.407994D-01 Symmetry=ag + MO Center= -1.4D-25, -7.7D-26, 3.6D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258810 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.407999D-01 Symmetry=b2g + MO Center= 1.1D-09, -1.4D-27, -1.3D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.408030D-01 Symmetry=b3g + MO Center= -1.4D-44, 8.7D-11, -7.9D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.408060D-01 Symmetry=b1g + MO Center= 2.9D-34, 9.5D-35, -2.9D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.408065D-01 Symmetry=ag + MO Center= -1.7D-25, -1.9D-25, 2.6D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258828 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.255579D+00 Symmetry=ag + MO Center= -3.1D-25, -3.0D-25, -5.0D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893239 5 P s 14 2.589653 5 P dxx + 17 2.589654 5 P dyy 19 2.589653 5 P dzz + 2 0.631747 5 P s 1 0.203926 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.700596D+01 Symmetry=ag + MO Center= 1.7D-14, -8.2D-15, -2.1D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996805 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.526903D+00 Symmetry=ag + MO Center= 8.0D-12, -4.0D-12, 1.4D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044294 5 P s 1 0.298459 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.677108D+00 Symmetry=b1u + MO Center= -8.7D-14, 7.6D-14, -1.3D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996198 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.677107D+00 Symmetry=b3u + MO Center= -1.1D-11, -1.8D-22, 5.4D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996198 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.677106D+00 Symmetry=b2u + MO Center= 1.1D-22, 6.9D-12, -1.6D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996198 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.149596D-01 Symmetry=ag + MO Center= 6.0D-09, -5.4D-09, 9.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.620329 5 P s 4 -0.478909 5 P s + 2 0.358767 5 P s + + Vector 7 Occ=0.000000D+00 E=-5.758472D-02 Symmetry=b1u + MO Center= 5.0D-13, -3.1D-13, -9.0D-13, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.621591 5 P pz 13 -0.516517 5 P pz + 7 -0.233124 5 P pz + + Vector 8 Occ=0.000000D+00 E=-5.756945D-02 Symmetry=b3u + MO Center= -6.1D-09, 5.3D-20, 5.7D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.621627 5 P px 11 -0.516481 5 P px + 5 -0.233133 5 P px + + Vector 9 Occ=0.000000D+00 E=-5.755419D-02 Symmetry=b2u + MO Center= -4.7D-20, 5.4D-09, -2.5D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.621664 5 P py 12 -0.516445 5 P py + 6 -0.233142 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.098633D-01 Symmetry=b1u + MO Center= 7.6D-11, -5.6D-11, -4.6D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.204137 5 P pz 13 1.183560 5 P pz + 7 -0.304649 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.098893D-01 Symmetry=b3u + MO Center= 1.7D-11, -9.8D-21, -2.9D-19, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.204118 5 P px 11 1.183576 5 P px + 5 -0.304642 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.099153D-01 Symmetry=b2u + MO Center= 9.0D-21, -1.5D-11, 1.1D-19, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.204099 5 P py 12 1.183591 5 P py + 6 -0.304635 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.649122D-01 Symmetry=ag + MO Center= 1.9D-24, -3.1D-24, 4.8D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830005 5 P s 3 1.511995 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.861888D-01 Symmetry=ag + MO Center= 8.8D-26, 1.2D-26, -8.4D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.861897D-01 Symmetry=b2g + MO Center= -7.6D-11, -2.2D-30, 2.2D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.861950D-01 Symmetry=b3g + MO Center= 2.0D-45, 5.6D-11, -1.6D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.862003D-01 Symmetry=b1g + MO Center= 1.6D-35, 1.3D-35, -1.4D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.862011D-01 Symmetry=ag + MO Center= 1.2D-25, 1.7D-25, -6.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.326259D+00 Symmetry=ag + MO Center= 7.2D-25, -9.5D-26, -6.0D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885109 5 P s 14 2.590016 5 P dxx + 17 2.590018 5 P dyy 19 2.590015 5 P dzz + 2 0.628797 5 P s 1 0.203072 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.992 0.992 0.992 0.992 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.992 0.992 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.233689 -8.372365 -1.861324 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.233542 -8.372233 -1.861310 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.233835 -8.372497 -1.861338 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.415 -0.058 9.725 + 2 2 6 8 b3g -0.415 -0.058 9.725 + 3 2 6 9 b2g -0.415 -0.058 9.725 + 4 1 9 10 b3u -0.242 0.242 13.157 + 5 1 8 10 b2u -0.242 0.242 13.158 + 6 1 7 10 au -0.242 0.242 13.158 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.1 + 2 12 0 0.28E-01 0.29E-01 1.5 + 3 18 0 0.59E-02 0.30E-02 1.5 + 4 24 0 0.16E-02 0.26E-04 1.5 + 5 30 5 0.11E-03 0.85E-06 1.5 + 6 31 6 0.14E-04 0.96E-08 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.430106298231 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.278845990 a.u. 7.5878 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.93577 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16278 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06661 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11532 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10340 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10340 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97707 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.07049 + ---------------------------------------------------------------------------- + Root 2 b3g 0.278858929 a.u. 7.5881 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.93576 Y 0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16279 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06660 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10340 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08443 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08443 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10340 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97707 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.07049 + ---------------------------------------------------------------------------- + Root 3 b2g 0.278871867 a.u. 7.5885 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.93576 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16279 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06660 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10340 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10340 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11534 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97707 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.07049 + ---------------------------------------------------------------------------- + Root 4 b2u 0.417202865 a.u. 11.3527 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.66875 + Transition Moments YY 0.00000 YZ -0.00009 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70553 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70769 + ---------------------------------------------------------------------------- + Root 5 au 0.417202887 a.u. 11.3527 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.96381 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.96195 YZ 0.00000 ZZ 1.92748 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81601 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40826 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40749 + ---------------------------------------------------------------------------- + Root 6 b3u 0.417211930 a.u. 11.3529 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00009 + Transition Moments YY 0.00000 YZ 1.66871 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70446 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70876 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.430106298231 + Excitation energy = 0.278845989821 + Excited state energy = -340.151260308410 + + + Task times cpu: 10.9s wall: 10.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727869 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.4601382845 -3.40D+02 2.11D-02 3.12D-02 18.0 + 6.46D-03 1.59D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.4721173078 -1.20D-02 5.65D-03 1.94D-03 18.4 + 5.52D-03 2.02D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.4765473651 -4.43D-03 7.75D-04 7.74D-05 18.8 + 4.75D-04 9.86D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.4765746827 -2.73D-05 1.59D-04 7.81D-07 19.2 + 2.71D-04 3.26D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.4765772439 -2.56D-06 7.07D-05 2.86D-07 19.6 + 2.60D-05 7.35D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -340.4765774050 -1.61D-07 4.50D-06 1.84D-09 19.9 + 1.06D-05 5.25D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -340.4765774150 -1.01D-08 1.22D-06 9.97D-11 20.3 + 4.04D-07 3.20D-11 + + + Total DFT energy = -340.476577415021 + One electron energy = -471.184253532232 + Coulomb energy = 153.078102493347 + Exchange-Corr. energy = -22.370426376136 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004288 + + Total iterative time = 2.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.708867D+01 Symmetry=ag + MO Center= 7.4D-15, 1.4D-15, -2.2D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996795 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.557701D+00 Symmetry=ag + MO Center= -8.7D-12, 6.8D-12, 2.8D-14, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043941 5 P s 1 0.298377 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.709640D+00 Symmetry=b1u + MO Center= -7.1D-28, -7.1D-28, -2.2D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995569 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.709640D+00 Symmetry=b3u + MO Center= 2.4D-12, 5.8D-23, 5.4D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995569 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.709640D+00 Symmetry=b2u + MO Center= -5.1D-23, -2.1D-12, -4.7D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995569 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.811412D-01 Symmetry=ag + MO Center= 6.0D-09, -5.2D-09, -4.9D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589252 5 P s 4 -0.450202 5 P s + 2 0.355706 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.443102D-01 Symmetry=b1u + MO Center= 6.5D-12, -1.8D-12, 4.9D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.768312 5 P pz 13 -0.363304 5 P pz + 7 -0.271118 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.442999D-01 Symmetry=b3u + MO Center= -6.0D-09, 6.4D-19, -1.1D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.768342 5 P px 11 -0.363271 5 P px + 5 -0.271125 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.442895D-01 Symmetry=b2u + MO Center= -5.5D-19, 5.2D-09, 4.7D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.768371 5 P py 12 -0.363238 5 P py + 6 -0.271133 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.433701D-01 Symmetry=b1u + MO Center= -7.4D-26, -7.3D-26, -8.3D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.239199 5 P pz 10 1.116226 5 P pz + 7 -0.273689 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.433979D-01 Symmetry=b3u + MO Center= -5.4D-11, -2.2D-20, -3.6D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.239208 5 P px 8 1.116206 5 P px + 5 -0.273681 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.434257D-01 Symmetry=b2u + MO Center= 8.6D-21, 2.5D-11, 1.1D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.239218 5 P py 9 1.116186 5 P py + 6 -0.273674 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.878288D-01 Symmetry=ag + MO Center= -2.4D-25, 1.5D-24, -3.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837277 5 P s 3 1.490679 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.452078D-01 Symmetry=ag + MO Center= -1.5D-25, -4.3D-26, 9.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707110 5 P dxx + 17 -0.258810 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.452083D-01 Symmetry=b2g + MO Center= -6.5D-12, -1.3D-34, -3.5D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.452113D-01 Symmetry=b3g + MO Center= -4.9D-45, 1.8D-12, 9.5D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.452143D-01 Symmetry=b1g + MO Center= 7.2D-35, -3.8D-34, 8.8D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.452148D-01 Symmetry=ag + MO Center= -1.3D-25, -6.1D-26, 7.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258828 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.262617D+00 Symmetry=ag + MO Center= 3.6D-25, -8.7D-26, -3.2D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893726 5 P s 14 2.589608 5 P dxx + 17 2.589609 5 P dyy 19 2.589608 5 P dzz + 2 0.631658 5 P s 1 0.203870 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.707553D+01 Symmetry=ag + MO Center= 3.3D-17, 2.0D-17, -2.3D-17, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996835 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.544814D+00 Symmetry=ag + MO Center= -4.3D-14, 3.7D-14, 6.7D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044384 5 P s 1 0.298428 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.688560D+00 Symmetry=b1u + MO Center= -1.4D-31, -1.4D-31, -6.1D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996158 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.688559D+00 Symmetry=b3u + MO Center= 1.4D-14, 2.1D-27, 2.8D-30, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996158 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.688558D+00 Symmetry=b2u + MO Center= -1.7D-27, -1.1D-14, -2.2D-30, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996158 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.184002D-01 Symmetry=ag + MO Center= -1.9D-28, 1.7D-28, 1.6D-32, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.622381 5 P s 4 -0.478881 5 P s + 2 0.358874 5 P s + + Vector 7 Occ=0.000000D+00 E=-5.598983D-02 Symmetry=b1u + MO Center= 2.2D-13, -1.8D-13, -4.3D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.617034 5 P pz 13 -0.520987 5 P pz + 7 -0.232036 5 P pz + + Vector 8 Occ=0.000000D+00 E=-5.597448D-02 Symmetry=b3u + MO Center= 1.6D-13, 8.1D-25, -3.4D-23, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.617071 5 P px 11 -0.520951 5 P px + 5 -0.232045 5 P px + + Vector 9 Occ=0.000000D+00 E=-5.595912D-02 Symmetry=b2u + MO Center= -7.1D-25, -1.4D-13, 1.5D-23, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.617108 5 P py 12 -0.520915 5 P py + 6 -0.232054 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.115070D-01 Symmetry=b1u + MO Center= 5.1D-13, -4.4D-13, -1.1D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.206477 5 P pz 13 1.181599 5 P pz + 7 -0.305611 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.115329D-01 Symmetry=b3u + MO Center= -1.3D-13, -2.9D-25, -9.1D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.206458 5 P px 11 1.181615 5 P px + 5 -0.305603 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.115588D-01 Symmetry=b2u + MO Center= 2.7D-25, 1.2D-13, 3.8D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.206439 5 P py 12 1.181631 5 P py + 6 -0.305596 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.654021D-01 Symmetry=ag + MO Center= 1.6D-25, -7.5D-28, 1.1D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830014 5 P s 3 1.511316 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.899555D-01 Symmetry=ag + MO Center= 8.6D-29, 5.3D-31, 2.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.899564D-01 Symmetry=b2g + MO Center= -7.2D-13, -1.2D-36, -1.1D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.899616D-01 Symmetry=b3g + MO Center= 1.4D-47, 6.2D-13, 9.2D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.899669D-01 Symmetry=b1g + MO Center= -1.7D-39, -1.1D-38, 7.6D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.899678D-01 Symmetry=ag + MO Center= -3.3D-29, 1.4D-29, 2.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.331016D+00 Symmetry=ag + MO Center= 4.2D-28, 2.7D-28, -7.3D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885063 5 P s 14 2.589999 5 P dxx + 17 2.590001 5 P dyy 19 2.589998 5 P dzz + 2 0.628601 5 P s 1 0.202983 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.992 0.992 0.992 0.992 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.992 0.992 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.243172 -8.381905 -1.861267 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.243025 -8.381772 -1.861253 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.243318 -8.382037 -1.861281 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.418 -0.056 9.862 + 2 2 6 8 b3g -0.418 -0.056 9.862 + 3 2 6 9 b2g -0.418 -0.056 9.863 + 4 1 9 10 b3u -0.244 0.243 13.270 + 5 1 8 10 b2u -0.244 0.243 13.270 + 6 1 7 10 au -0.244 0.243 13.270 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.1 + 2 12 0 0.29E-01 0.29E-01 1.5 + 3 18 0 0.65E-02 0.33E-02 1.5 + 4 24 0 0.18E-02 0.33E-04 1.5 + 5 30 5 0.12E-03 0.10E-05 1.5 + 6 31 6 0.15E-04 0.11E-07 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.476577415021 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.279466061 a.u. 7.6047 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.93591 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16319 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06675 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11530 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10338 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10338 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97692 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.07260 + ---------------------------------------------------------------------------- + Root 2 b3g 0.279479063 a.u. 7.6050 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.93590 Y -0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16320 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06674 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10338 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08441 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08441 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10339 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97692 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.07259 + ---------------------------------------------------------------------------- + Root 3 b2g 0.279492065 a.u. 7.6054 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.93589 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16320 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06674 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10338 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10339 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11532 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97691 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.07259 + ---------------------------------------------------------------------------- + Root 4 b2u 0.417121272 a.u. 11.3505 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.66995 + Transition Moments YY 0.00000 YZ -0.00010 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70551 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70768 + ---------------------------------------------------------------------------- + Root 5 au 0.417121295 a.u. 11.3505 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.96444 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.96271 YZ 0.00000 ZZ -1.92885 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81600 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40822 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40751 + ---------------------------------------------------------------------------- + Root 6 b3u 0.417130315 a.u. 11.3507 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00010 + Transition Moments YY 0.00000 YZ 1.66990 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70442 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70876 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.476577415021 + Excitation energy = 0.279466060964 + Excited state energy = -340.197111354057 + + + Task times cpu: 10.9s wall: 10.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 28.5 + Time prior to 1st pass: 28.5 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727869 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6435001250 -3.41D+02 2.43D-02 4.34D-02 28.7 + 9.96D-03 3.13D-02 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.6554918152 -1.20D-02 1.18D-02 5.79D-03 28.9 + 7.53D-03 2.97D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.6592467786 -3.75D-03 3.32D-03 1.09D-03 29.1 + 1.97D-03 6.40D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.6598939122 -6.47D-04 6.99D-05 2.88D-07 29.3 + 2.28D-05 3.06D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.6598941236 -2.11D-07 2.12D-06 1.04D-09 29.5 + 8.00D-06 3.08D-09 + + + Total DFT energy = -340.659894123560 + One electron energy = -471.185847229911 + Coulomb energy = 153.073484817678 + Exchange-Corr. energy = -22.547531711327 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004358 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.640280D+01 Symmetry=ag + MO Center= 7.8D-15, 1.1D-13, -5.0D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996778 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.311174D+00 Symmetry=ag + MO Center= -8.7D-30, -4.0D-29, 2.3D-29, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041100 5 P s 1 0.297343 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.539544D+00 Symmetry=b1u + MO Center= -9.4D-26, -9.4D-26, 5.7D-14, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994756 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.539544D+00 Symmetry=b3u + MO Center= -1.6D-14, -3.4D-26, 2.7D-26, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994756 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.539543D+00 Symmetry=b2u + MO Center= -2.3D-25, -1.1D-13, 1.8D-25, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994756 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.168705D-01 Symmetry=ag + MO Center= 3.7D-11, -3.2D-11, 3.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621009 5 P s 4 -0.439658 5 P s + 2 0.361480 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.088288D-01 Symmetry=b1u + MO Center= 3.5D-13, 3.7D-12, 3.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.766032 5 P pz 13 -0.365809 5 P pz + 7 -0.272149 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.088177D-01 Symmetry=b3u + MO Center= -3.6D-11, 3.4D-23, 1.2D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.766062 5 P px 11 -0.365775 5 P px + 5 -0.272157 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.088066D-01 Symmetry=b2u + MO Center= -2.9D-23, 3.1D-11, -5.7D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.766092 5 P py 12 -0.365742 5 P py + 6 -0.272164 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.066562D-01 Symmetry=b1u + MO Center= -1.3D-09, 1.5D-10, -2.9D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238459 5 P pz 10 1.117753 5 P pz + 7 -0.275615 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.066846D-01 Symmetry=b3u + MO Center= -1.1D-12, 3.5D-22, 8.0D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.238469 5 P px 8 1.117733 5 P px + 5 -0.275608 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.067131D-01 Symmetry=b2u + MO Center= 1.8D-22, 8.3D-13, -4.4D-19, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238479 5 P py 9 1.117712 5 P py + 6 -0.275600 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.468649D-01 Symmetry=ag + MO Center= 1.5D-26, 6.3D-27, 3.1D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839788 5 P s 3 1.514957 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.881818D-01 Symmetry=ag + MO Center= -2.1D-21, -8.4D-22, -1.3D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.881823D-01 Symmetry=b2g + MO Center= 1.3D-09, -1.2D-17, -2.4D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.881855D-01 Symmetry=b3g + MO Center= -1.4D-18, -1.5D-10, 1.2D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.881886D-01 Symmetry=b1g + MO Center= -2.6D-23, -1.2D-35, -5.1D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.881892D-01 Symmetry=ag + MO Center= 1.7D-22, -1.9D-27, -9.5D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.150711D+00 Symmetry=ag + MO Center= 1.9D-26, 2.5D-27, -8.9D-13, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884395 5 P s 14 2.590373 5 P dxx + 17 2.590374 5 P dyy 19 2.590373 5 P dzz + 2 0.632787 5 P s 1 0.204086 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.639133D+01 Symmetry=ag + MO Center= 1.5D-16, 9.6D-16, -5.0D-16, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996803 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.298253D+00 Symmetry=ag + MO Center= -7.8D-11, 6.0D-11, 5.6D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041632 5 P s 1 0.297471 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.522364D+00 Symmetry=b1u + MO Center= -4.3D-24, -4.3D-24, -5.4D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995585 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.522363D+00 Symmetry=b3u + MO Center= 7.4D-11, 1.2D-21, 5.9D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995585 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.522362D+00 Symmetry=b2u + MO Center= -9.2D-22, -5.7D-11, -4.6D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995585 5 P py + + Vector 6 Occ=1.000000D+00 E=-3.911349D-01 Symmetry=ag + MO Center= 6.3D-09, -5.6D-09, -3.4D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.667848 5 P s 4 -0.461791 5 P s + 2 0.366180 5 P s + + Vector 7 Occ=0.000000D+00 E=-9.282142D-02 Symmetry=b1u + MO Center= -3.7D-13, 2.6D-13, 3.5D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.679058 5 P pz 13 -0.458700 5 P pz + 7 -0.248740 5 P pz + + Vector 8 Occ=0.000000D+00 E=-9.280734D-02 Symmetry=b3u + MO Center= -6.2D-09, 1.6D-19, 5.1D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.679092 5 P px 11 -0.458665 5 P px + 5 -0.248749 5 P px + + Vector 9 Occ=0.000000D+00 E=-9.279326D-02 Symmetry=b2u + MO Center= -1.4D-19, 5.5D-09, -2.3D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.679127 5 P py 12 -0.458630 5 P py + 6 -0.248757 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.710227D-01 Symmetry=b1u + MO Center= 1.9D-13, 2.3D-13, -6.4D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.207143 5 P pz 10 1.172666 5 P pz + 7 -0.294120 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.710497D-01 Symmetry=b3u + MO Center= -5.6D-11, -2.6D-20, 2.0D-21, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.207157 5 P px 8 1.172646 5 P px + 5 -0.294113 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.710767D-01 Symmetry=b2u + MO Center= 2.3D-20, 5.0D-11, -3.3D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.207170 5 P py 9 1.172626 5 P py + 6 -0.294106 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.290361D-01 Symmetry=ag + MO Center= -8.1D-25, 1.2D-24, 4.3D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834315 5 P s 3 1.553512 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.254569D-01 Symmetry=ag + MO Center= 6.7D-25, -1.7D-25, -1.6D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.254578D-01 Symmetry=b2g + MO Center= 1.9D-13, -2.9D-36, 2.1D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.254630D-01 Symmetry=b3g + MO Center= 2.3D-43, -4.9D-13, -1.4D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.254683D-01 Symmetry=b1g + MO Center= -2.9D-35, 5.9D-36, -5.7D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.254691D-01 Symmetry=ag + MO Center= -2.9D-25, -3.0D-25, -1.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.227771D+00 Symmetry=ag + MO Center= 3.5D-25, -1.0D-24, -8.0D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.869186 5 P s 14 2.591027 5 P dxx + 17 2.591028 5 P dyy 19 2.591026 5 P dzz + 2 0.628561 5 P s 1 0.202681 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.231828 -8.392571 -1.839257 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.231677 -8.392434 -1.839243 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.231979 -8.392707 -1.839271 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.391 -0.093 8.118 + 2 2 6 8 b3g -0.391 -0.093 8.118 + 3 2 6 9 b2g -0.391 -0.093 8.118 + 4 1 9 10 b3u -0.209 0.207 11.305 + 5 1 8 10 b2u -0.209 0.207 11.306 + 6 1 7 10 au -0.209 0.207 11.306 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.34E-01 0.32E-01 0.8 + 3 18 0 0.76E-02 0.18E-02 0.8 + 4 24 5 0.48E-03 0.68E-04 0.8 + 5 25 6 0.42E-04 0.12E-06 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.659894123560 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.289840841 a.u. 7.8870 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.91821 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16291 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06955 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11656 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10451 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10451 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97896 + ---------------------------------------------------------------------------- + Root 2 b3g 0.289853881 a.u. 7.8873 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.91821 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16292 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06954 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10451 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08534 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08533 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10451 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97896 + ---------------------------------------------------------------------------- + Root 3 b2g 0.289866921 a.u. 7.8877 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.91820 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16292 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06953 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10451 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10451 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11658 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97896 + ---------------------------------------------------------------------------- + Root 4 b2u 0.404422579 a.u. 11.0049 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.68246 + Transition Moments YY 0.00000 YZ -0.00006 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70547 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70799 + ---------------------------------------------------------------------------- + Root 5 au 0.404422599 a.u. 11.0049 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.97310 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.96850 YZ 0.00000 ZZ -1.94328 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81615 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40890 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40699 + ---------------------------------------------------------------------------- + Root 6 b3u 0.404431376 a.u. 11.0051 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00006 + Transition Moments YY 0.00000 YZ 1.68242 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70421 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70925 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.659894123560 + Excitation energy = 0.289840841321 + Excited state energy = -340.370053282239 + + + Task times cpu: 4.6s wall: 4.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 33.0 + Time prior to 1st pass: 33.0 + + #quartets = 6.660D+02 #integrals = 3.754D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.73 12727869 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6135959843 -3.41D+02 2.43D-02 4.42D-02 33.3 + 1.02D-02 3.27D-02 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.6255023432 -1.19D-02 1.21D-02 5.98D-03 33.5 + 7.70D-03 3.03D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.6293104167 -3.81D-03 3.48D-03 1.21D-03 33.7 + 2.09D-03 7.01D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.6300427932 -7.32D-04 7.53D-05 3.46D-07 33.8 + 9.95D-06 1.54D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.6300430282 -2.35D-07 3.30D-06 1.55D-09 34.0 + 7.16D-06 2.74D-09 + + + Total DFT energy = -340.630043028191 + One electron energy = -471.174996120153 + Coulomb energy = 153.061529763049 + Exchange-Corr. energy = -22.516576671087 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004344 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.639800D+01 Symmetry=ag + MO Center= 3.4D-16, 6.9D-16, -4.7D-16, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996768 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.310992D+00 Symmetry=ag + MO Center= -6.3D-11, 2.1D-11, 1.7D-11, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040991 5 P s 1 0.297328 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.540013D+00 Symmetry=b1u + MO Center= -1.4D-23, -1.4D-23, -1.6D-11, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994730 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.540013D+00 Symmetry=b3u + MO Center= 5.8D-11, 1.4D-21, 4.9D-23, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994730 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.540012D+00 Symmetry=b2u + MO Center= -4.0D-22, -1.7D-11, -1.4D-23, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994730 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.170509D-01 Symmetry=ag + MO Center= 4.2D-11, -4.5D-11, 2.9D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.622595 5 P s 4 -0.438741 5 P s + 2 0.361688 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.089902D-01 Symmetry=b1u + MO Center= -3.6D-12, 1.4D-12, -2.4D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.765418 5 P pz 13 -0.366488 5 P pz + 7 -0.272046 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.089790D-01 Symmetry=b3u + MO Center= -1.3D-11, 2.0D-20, -3.2D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.765448 5 P px 11 -0.366454 5 P px + 5 -0.272053 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.089679D-01 Symmetry=b2u + MO Center= -1.8D-20, 1.9D-11, 1.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.765478 5 P py 12 -0.366421 5 P py + 6 -0.272061 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.046792D-01 Symmetry=b1u + MO Center= 1.3D-12, 2.6D-13, 1.7D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238258 5 P pz 10 1.118172 5 P pz + 7 -0.275812 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.047074D-01 Symmetry=b3u + MO Center= -2.4D-11, -6.5D-21, -8.6D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.238268 5 P px 8 1.118152 5 P px + 5 -0.275805 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.047356D-01 Symmetry=b2u + MO Center= 5.9D-21, 2.2D-11, 4.3D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238278 5 P py 9 1.118131 5 P py + 6 -0.275798 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.468274D-01 Symmetry=ag + MO Center= 5.5D-25, 6.8D-25, -1.7D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840004 5 P s 3 1.515943 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.878492D-01 Symmetry=ag + MO Center= 6.9D-28, -3.4D-27, -9.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.878497D-01 Symmetry=b2g + MO Center= 2.4D-12, 1.1D-36, -1.8D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.878529D-01 Symmetry=b3g + MO Center= -4.1D-45, -1.7D-12, 2.2D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.878560D-01 Symmetry=b1g + MO Center= 2.6D-36, -9.1D-36, 7.5D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.878566D-01 Symmetry=ag + MO Center= -1.6D-26, -2.0D-26, -7.0D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.149514D+00 Symmetry=ag + MO Center= -1.6D-25, -1.3D-26, -1.3D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.883977 5 P s 14 2.590406 5 P dxx + 17 2.590406 5 P dyy 19 2.590405 5 P dzz + 2 0.632845 5 P s 1 0.204103 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.638650D+01 Symmetry=ag + MO Center= 4.1D-14, 6.2D-14, -4.6D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996792 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.297891D+00 Symmetry=ag + MO Center= -4.9D-11, 9.8D-12, 1.6D-11, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041495 5 P s 1 0.297447 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.522752D+00 Symmetry=b1u + MO Center= -1.5D-23, -1.5D-23, -1.6D-11, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995540 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.522751D+00 Symmetry=b3u + MO Center= 4.7D-11, 4.2D-22, 4.6D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995540 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.522750D+00 Symmetry=b2u + MO Center= -7.3D-23, -8.3D-12, -7.9D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995540 5 P py + + Vector 6 Occ=1.000000D+00 E=-3.916410D-01 Symmetry=ag + MO Center= 6.4D-11, -6.0D-11, 1.2D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.670147 5 P s 4 -0.463559 5 P s + 2 0.366655 5 P s + + Vector 7 Occ=0.000000D+00 E=-9.406521D-02 Symmetry=b1u + MO Center= -9.2D-13, 3.4D-13, -1.0D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.672115 5 P pz 13 -0.465827 5 P pz + 7 -0.247077 5 P pz + + Vector 8 Occ=0.000000D+00 E=-9.405100D-02 Symmetry=b3u + MO Center= -5.2D-11, 3.2D-21, 2.6D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.672150 5 P px 11 -0.465791 5 P px + 5 -0.247086 5 P px + + Vector 9 Occ=0.000000D+00 E=-9.403679D-02 Symmetry=b2u + MO Center= -2.8D-21, 5.0D-11, -1.2D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.672184 5 P py 12 -0.465755 5 P py + 6 -0.247094 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.677806D-01 Symmetry=b1u + MO Center= -5.5D-13, 3.2D-13, 6.5D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.204411 5 P pz 10 1.176657 5 P pz + 7 -0.295672 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.678074D-01 Symmetry=b3u + MO Center= -9.9D-12, -1.1D-21, 1.8D-20, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.204425 5 P px 8 1.176637 5 P px + 5 -0.295664 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.678343D-01 Symmetry=b2u + MO Center= 1.0D-21, 9.3D-12, -8.1D-21, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.204439 5 P py 9 1.176617 5 P py + 6 -0.295657 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.229405D-01 Symmetry=ag + MO Center= -4.3D-26, 1.3D-25, -6.5D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833876 5 P s 3 1.553187 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.253305D-01 Symmetry=ag + MO Center= -2.9D-27, 8.8D-28, -3.9D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965929 5 P dzz 14 -0.707104 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.253313D-01 Symmetry=b2g + MO Center= 1.5D-12, -6.6D-36, -6.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.253366D-01 Symmetry=b3g + MO Center= 1.7D-44, -6.6D-13, 3.1D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.253418D-01 Symmetry=b1g + MO Center= -7.0D-37, -6.6D-37, 1.7D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.253426D-01 Symmetry=ag + MO Center= 1.1D-27, 2.2D-27, -2.8D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707110 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.225690D+00 Symmetry=ag + MO Center= 3.1D-26, -3.0D-26, 8.0D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.869015 5 P s 14 2.591001 5 P dxx + 17 2.591002 5 P dyy 19 2.590999 5 P dzz + 2 0.628474 5 P s 1 0.202691 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.239402 -8.397898 -1.841504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.239252 -8.397762 -1.841490 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.239553 -8.398034 -1.841518 0.000000 + + + Parallel integral file used 1 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.392 -0.094 8.097 + 2 2 6 8 b3g -0.392 -0.094 8.098 + 3 2 6 9 b2g -0.392 -0.094 8.098 + 4 1 9 10 b3u -0.209 0.205 11.256 + 5 1 8 10 b2u -0.209 0.205 11.256 + 6 1 7 10 au -0.209 0.205 11.257 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.36E-01 0.33E-01 0.8 + 3 18 0 0.91E-02 0.20E-02 0.8 + 4 24 5 0.54E-03 0.11E-03 0.8 + 5 25 6 0.38E-04 0.18E-06 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.630043028191 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.290628788 a.u. 7.9084 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.91861 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16350 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06965 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11635 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10432 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10433 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97900 + ---------------------------------------------------------------------------- + Root 2 b3g 0.290641938 a.u. 7.9088 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.91860 Y -0.00002 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16350 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06964 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10432 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08518 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08518 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10433 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97900 + ---------------------------------------------------------------------------- + Root 3 b2g 0.290655088 a.u. 7.9091 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.91859 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16351 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06964 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10432 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10433 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11637 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97900 + ---------------------------------------------------------------------------- + Root 4 b2u 0.404348892 a.u. 11.0029 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.68410 + Transition Moments YY 0.00000 YZ -0.00010 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70823 + ---------------------------------------------------------------------------- + Root 5 au 0.404348916 a.u. 11.0029 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.97461 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.96892 YZ 0.00000 ZZ -1.94516 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81615 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40914 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40676 + ---------------------------------------------------------------------------- + Root 6 b3u 0.404357567 a.u. 11.0031 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00010 + Transition Moments YY 0.00000 YZ 1.68405 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70375 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70971 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.630043028191 + Excitation energy = 0.290628788159 + Excited state energy = -340.339414240033 + + + Task times cpu: 4.6s wall: 4.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 37.5 + Time prior to 1st pass: 37.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860813 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -339.0770569604 -3.39D+02 1.73D-02 9.31D-02 37.7 + 8.31D-03 7.82D-02 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -339.0988044588 -2.17D-02 2.70D-03 5.90D-04 37.8 + 2.41D-03 4.98D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -339.0993771223 -5.73D-04 8.69D-04 3.93D-05 38.0 + 8.15D-04 4.23D-05 + d= 0,ls=0.0,diis 4 -339.0994433501 -6.62D-05 1.97D-04 1.53D-06 38.1 + 3.49D-04 4.83D-06 + d= 0,ls=0.0,diis 5 -339.0994478066 -4.46D-06 4.19D-05 9.16D-08 38.2 + 5.02D-05 7.55D-08 + d= 0,ls=0.0,diis 6 -339.0994479179 -1.11D-07 2.29D-06 4.35D-10 38.4 + 2.78D-06 3.23D-10 + + + Total DFT energy = -339.099447917927 + One electron energy = -471.079990585473 + Coulomb energy = 152.951466083974 + Exchange-Corr. energy = -20.970923416428 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005441 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.624966D+01 Symmetry=ag + MO Center= 2.7D-14, 2.7D-14, -2.4D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996124 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.540755D+00 Symmetry=ag + MO Center= -4.4D-12, -2.6D-12, 3.0D-12, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.036821 5 P s 1 0.297409 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.779957D+00 Symmetry=b1u + MO Center= -2.3D-25, -2.3D-25, -2.9D-12, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.993874 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.779956D+00 Symmetry=b3u + MO Center= 3.9D-12, 6.2D-24, 3.1D-25, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.993874 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.779955D+00 Symmetry=b2u + MO Center= 4.3D-24, 2.7D-12, 2.2D-25, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.993874 5 P py + + Vector 6 Occ=1.000000D+00 E=-7.558263D-01 Symmetry=ag + MO Center= 6.4D-10, -5.7D-10, -1.6D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.578273 5 P s 4 -0.485884 5 P s + 2 0.363691 5 P s + + Vector 7 Occ=1.000000D+00 E=-3.686080D-01 Symmetry=b1u + MO Center= 2.0D-24, 2.0D-24, 1.7D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.778489 5 P pz 13 -0.351898 5 P pz + 7 -0.277069 5 P pz + + Vector 8 Occ=1.000000D+00 E=-3.685991D-01 Symmetry=b3u + MO Center= -6.2D-10, 7.8D-21, -7.8D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.778517 5 P px 11 -0.351867 5 P px + 5 -0.277076 5 P px + + Vector 9 Occ=1.000000D+00 E=-3.685902D-01 Symmetry=b2u + MO Center= -6.9D-21, 5.5D-10, 7.0D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.778544 5 P py 12 -0.351836 5 P py + 6 -0.277082 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.290673D-01 Symmetry=b1u + MO Center= 3.3D-25, 3.3D-25, -1.6D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.242480 5 P pz 10 1.109063 5 P pz + 7 -0.273890 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.290943D-01 Symmetry=b3u + MO Center= -1.7D-11, -6.1D-22, 5.8D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.242489 5 P px 8 1.109044 5 P px + 5 -0.273883 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.291213D-01 Symmetry=b2u + MO Center= 5.5D-22, 1.6D-11, -5.2D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242497 5 P py 9 1.109025 5 P py + 6 -0.273877 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.891662D-01 Symmetry=ag + MO Center= 7.1D-26, -6.5D-26, -5.4D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828164 5 P s 3 1.505786 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.836769D-01 Symmetry=ag + MO Center= 2.8D-26, -8.4D-27, 1.7D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.836775D-01 Symmetry=b2g + MO Center= 4.8D-39, 1.1D-40, -2.7D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.836806D-01 Symmetry=b3g + MO Center= 1.1D-40, 4.6D-39, 3.7D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.836837D-01 Symmetry=b1g + MO Center= -1.0D-35, 7.2D-36, -2.8D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.836842D-01 Symmetry=ag + MO Center= -1.9D-26, -1.0D-26, 6.8D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.394486D+00 Symmetry=ag + MO Center= 2.0D-26, -1.5D-26, -4.3D-29, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891139 5 P s 14 2.589850 5 P dxx + 17 2.589851 5 P dyy 19 2.589849 5 P dzz + 2 0.637667 5 P s 1 0.206535 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.623649D+01 Symmetry=ag + MO Center= 2.6D-14, 2.6D-14, -2.3D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996147 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.524358D+00 Symmetry=ag + MO Center= -1.0D-28, -1.0D-28, 8.9D-29, r^2= 9.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.038209 5 P s 1 0.297772 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.760007D+00 Symmetry=b1u + MO Center= -2.1D-26, -2.1D-26, 2.7D-14, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994533 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.760006D+00 Symmetry=b3u + MO Center= -3.1D-14, -2.7D-26, 2.3D-26, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994533 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.760005D+00 Symmetry=b2u + MO Center= -2.7D-26, -3.1D-14, 2.3D-26, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994534 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.506953D-01 Symmetry=ag + MO Center= 4.3D-29, 4.6D-29, -3.9D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655044 5 P s 4 -0.469445 5 P s + 2 0.367894 5 P s + + Vector 7 Occ=0.000000D+00 E= 3.492972D-02 Symmetry=b1u + MO Center= -2.5D-26, -2.5D-26, -1.0D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.606070 5 P pz 10 -0.527043 5 P pz + 7 0.211892 5 P pz + + Vector 8 Occ=0.000000D+00 E= 3.494651D-02 Symmetry=b3u + MO Center= 1.1D-15, -3.1D-26, 2.7D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.606032 5 P px 8 -0.527084 5 P px + 5 0.211902 5 P px + + Vector 9 Occ=0.000000D+00 E= 3.496330D-02 Symmetry=b2u + MO Center= -3.4D-26, 1.2D-15, 2.9D-26, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.605995 5 P py 9 -0.527125 5 P py + 6 0.211913 5 P py + + Vector 10 Occ=0.000000D+00 E= 4.036450D-01 Symmetry=b1u + MO Center= -3.6D-12, 7.4D-13, -2.9D-11, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.248349 5 P pz 13 1.140296 5 P pz + 7 -0.324921 5 P pz + + Vector 11 Occ=0.000000D+00 E= 4.036689D-01 Symmetry=b3u + MO Center= 3.2D-15, 1.4D-21, -1.5D-20, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.248332 5 P px 11 1.140315 5 P px + 5 -0.324914 5 P px + + Vector 12 Occ=0.000000D+00 E= 4.036928D-01 Symmetry=b2u + MO Center= 3.7D-22, 3.0D-15, 8.6D-22, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.248315 5 P py 12 1.140335 5 P py + 6 -0.324907 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.553466D-01 Symmetry=ag + MO Center= -2.7D-23, -2.7D-23, 3.0D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832469 5 P s 3 1.495351 5 P s + + Vector 14 Occ=0.000000D+00 E= 9.308658D-01 Symmetry=ag + MO Center= 1.4D-31, 1.1D-31, -4.4D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.308666D-01 Symmetry=b2g + MO Center= 3.6D-12, 1.5D-35, 3.9D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.308713D-01 Symmetry=b3g + MO Center= -1.6D-48, -7.4D-13, -8.1D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.308760D-01 Symmetry=b1g + MO Center= -7.1D-37, 2.3D-37, 2.1D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.308768D-01 Symmetry=ag + MO Center= 6.0D-32, 3.1D-31, -3.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.466347D+00 Symmetry=ag + MO Center= 5.5D-28, -1.5D-27, -3.3D-13, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885761 5 P s 14 2.589750 5 P dxx + 17 2.589751 5 P dyy 19 2.589749 5 P dzz + 2 0.633446 5 P s 1 0.205538 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.977 0.977 0.978 0.977 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.977 0.978 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.173410 -8.321997 -1.851412 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.173274 -8.321874 -1.851400 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.173546 -8.322120 -1.851425 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26213775 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.551 0.035 15.936 + 2 2 6 8 b3g -0.551 0.035 15.936 + 3 2 6 9 b2g -0.551 0.035 15.937 + 4 1 9 10 b3u -0.369 0.329 18.984 + 5 1 8 10 b2u -0.369 0.329 18.984 + 6 1 7 10 au -0.369 0.329 18.985 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.69E-01 0.29E-01 0.7 + 3 18 0 0.69E-01 0.56E-02 0.7 + 4 24 0 0.13E-01 0.21E-02 0.7 + 5 30 0 0.33E-02 0.11E-03 0.7 + 6 36 5 0.13E-03 0.24E-05 0.7 + 7 37 6 0.50E-04 0.42E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -339.099447917927 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.282511313 a.u. 7.6875 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.93773 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16562 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05997 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11500 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10311 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10311 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96834 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.15072 + ---------------------------------------------------------------------------- + Root 2 b3g 0.282524013 a.u. 7.6879 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X -0.93772 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16562 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05996 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10311 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08419 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08419 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10312 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.96834 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.15072 + ---------------------------------------------------------------------------- + Root 3 b2g 0.282536712 a.u. 7.6882 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.93772 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16562 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05996 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10311 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10312 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11502 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.96834 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.15071 + ---------------------------------------------------------------------------- + Root 4 b2u 0.437548974 a.u. 11.9063 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.64321 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70502 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70819 + ---------------------------------------------------------------------------- + Root 5 au 0.437549015 a.u. 11.9063 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.94844 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.94777 YZ 0.00000 ZZ -1.89802 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81602 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40800 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40773 + ---------------------------------------------------------------------------- + Root 6 b3u 0.437558363 a.u. 11.9066 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.64316 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70343 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70978 + + Target root = 1 + Target symmetry = none + Ground state energy = -339.099447917927 + Excitation energy = 0.282511313159 + Excited state energy = -338.816936604768 + + + Task times cpu: 5.5s wall: 5.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 43.0 + Time prior to 1st pass: 43.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860813 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5386501182 -3.41D+02 1.79D-02 3.55D-02 43.2 + 7.83D-03 2.22D-02 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.5542952157 -1.56D-02 3.33D-03 8.47D-04 43.4 + 4.08D-03 1.14D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.5549831959 -6.88D-04 8.73D-04 6.98D-05 43.6 + 2.75D-04 3.91D-05 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.5550255573 -4.24D-05 1.81D-04 1.03D-06 43.8 + 3.48D-04 4.43D-06 + d= 0,ls=0.0,diis 5 -340.5550296750 -4.12D-06 1.77D-05 1.46D-08 44.0 + 3.05D-05 2.53D-08 + d= 0,ls=0.0,diis 6 -340.5550297031 -2.82D-08 1.30D-06 9.14D-11 44.2 + 4.09D-07 8.81D-12 + + + Total DFT energy = -340.555029703124 + One electron energy = -471.219149148167 + Coulomb energy = 153.113304762583 + Exchange-Corr. energy = -22.449185317540 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004736 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.715240D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996790 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.621776D+00 Symmetry=ag + MO Center= -6.8D-12, 1.3D-12, 1.9D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042564 5 P s 1 0.297922 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.787580D+00 Symmetry=b1u + MO Center= -2.6D-25, -2.6D-25, -1.8D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995344 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.787579D+00 Symmetry=b3u + MO Center= 3.7D-12, 3.8D-23, 5.2D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995344 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.787579D+00 Symmetry=b2u + MO Center= 8.6D-24, 8.3D-13, 1.2D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995344 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.608412D-01 Symmetry=ag + MO Center= 3.0D-09, -2.6D-09, -3.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598148 5 P s 4 -0.462735 5 P s + 2 0.358706 5 P s + + Vector 7 Occ=1.000000D+00 E=-3.051907D-01 Symmetry=b1u + MO Center= 8.4D-25, 8.4D-25, 3.6D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.771491 5 P pz 13 -0.359763 5 P pz + 7 -0.272339 5 P pz + + Vector 8 Occ=1.000000D+00 E=-3.051809D-01 Symmetry=b3u + MO Center= -2.9D-09, 1.4D-19, -7.2D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771520 5 P px 11 -0.359731 5 P px + 5 -0.272346 5 P px + + Vector 9 Occ=1.000000D+00 E=-3.051711D-01 Symmetry=b2u + MO Center= -1.2D-19, 2.5D-09, 6.3D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.771549 5 P py 12 -0.359698 5 P py + 6 -0.272353 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.837378D-01 Symmetry=b1u + MO Center= -8.4D-10, -2.1D-11, -2.5D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.240231 5 P pz 10 1.114021 5 P pz + 7 -0.273296 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.837653D-01 Symmetry=b3u + MO Center= -5.0D-11, -8.6D-21, -1.3D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.240240 5 P px 8 1.114001 5 P px + 5 -0.273289 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.837929D-01 Symmetry=b2u + MO Center= 5.6D-21, 3.4D-11, 9.1D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.240249 5 P py 9 1.113981 5 P py + 6 -0.273282 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.315002D-01 Symmetry=ag + MO Center= -1.0D-24, 9.1D-25, 2.6D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834154 5 P s 3 1.504535 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.083468D-01 Symmetry=ag + MO Center= -3.5D-26, 5.3D-26, -3.9D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707110 5 P dxx + 17 -0.258810 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.083473D-01 Symmetry=b2g + MO Center= 8.4D-10, -1.9D-28, 1.4D-21, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.083504D-01 Symmetry=b3g + MO Center= 1.6D-42, 2.1D-11, 3.6D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.083534D-01 Symmetry=b1g + MO Center= -2.7D-35, 4.6D-35, -2.3D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.083540D-01 Symmetry=ag + MO Center= 8.4D-27, 1.3D-26, -2.8D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.312786D+00 Symmetry=ag + MO Center= -6.0D-26, 6.9D-26, -2.6D-13, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889379 5 P s 14 2.589935 5 P dxx + 17 2.589936 5 P dyy 19 2.589935 5 P dzz + 2 0.631863 5 P s 1 0.203896 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.713895D+01 Symmetry=ag + MO Center= 2.5D-14, 1.6D-14, -1.7D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996826 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.606480D+00 Symmetry=ag + MO Center= -7.9D-13, -3.9D-12, 2.0D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043314 5 P s 1 0.298071 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.765230D+00 Symmetry=b1u + MO Center= 9.6D-26, 9.7D-26, -1.9D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995899 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.765229D+00 Symmetry=b3u + MO Center= -9.2D-13, -7.2D-24, 6.2D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995900 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.765228D+00 Symmetry=b2u + MO Center= 3.9D-23, 4.9D-12, -2.6D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995900 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.871707D-01 Symmetry=ag + MO Center= 2.0D-09, -1.9D-09, -2.7D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.654610 5 P s 4 -0.467994 5 P s + 2 0.362764 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.127107D-02 Symmetry=b1u + MO Center= -4.4D-24, -4.4D-24, 2.6D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.593706 5 P pz 13 -0.543620 5 P pz + 7 -0.226617 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.125549D-02 Symmetry=b3u + MO Center= -2.0D-09, 5.0D-20, 3.4D-21, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.593744 5 P px 11 -0.543584 5 P px + 5 -0.226627 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.123991D-02 Symmetry=b2u + MO Center= -4.6D-20, 1.8D-09, -3.1D-21, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.593782 5 P py 12 -0.543547 5 P py + 6 -0.226636 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.562612D-01 Symmetry=b1u + MO Center= -1.0D-24, -1.0D-24, 1.6D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.218116 5 P pz 13 1.171358 5 P pz + 7 -0.310480 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.562865D-01 Symmetry=b3u + MO Center= -1.1D-11, 7.5D-22, 1.0D-22, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.218098 5 P px 11 1.171375 5 P px + 5 -0.310473 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.563117D-01 Symmetry=b2u + MO Center= 4.2D-22, 6.8D-12, -2.4D-23, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.218079 5 P py 12 1.171392 5 P py + 6 -0.310465 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.088440D-01 Symmetry=ag + MO Center= -2.5D-26, 2.2D-25, 1.2D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832826 5 P s 3 1.516667 5 P s + + Vector 14 Occ=0.000000D+00 E= 8.508352D-01 Symmetry=ag + MO Center= 1.8D-25, -1.0D-25, 5.0D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.508360D-01 Symmetry=b2g + MO Center= -8.4D-40, -6.2D-42, -9.3D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.508410D-01 Symmetry=b3g + MO Center= 7.6D-42, -7.3D-40, -1.9D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.508459D-01 Symmetry=b1g + MO Center= -9.5D-36, -7.8D-36, 1.0D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.508467D-01 Symmetry=ag + MO Center= -1.8D-25, -7.7D-26, 5.2D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.383318D+00 Symmetry=ag + MO Center= -5.6D-25, 2.3D-27, 7.6D-29, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880245 5 P s 14 2.590204 5 P dxx + 17 2.590205 5 P dyy 19 2.590203 5 P dzz + 2 0.628175 5 P s 1 0.202855 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.988 0.988 0.988 0.988 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.988 0.988 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.210945 -8.364065 -1.846880 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.210802 -8.363936 -1.846866 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.211088 -8.364195 -1.846893 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26213775 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.487 -0.011 12.950 + 2 2 6 8 b3g -0.487 -0.011 12.950 + 3 2 6 9 b2g -0.487 -0.011 12.951 + 4 1 9 10 b3u -0.305 0.284 16.025 + 5 1 8 10 b2u -0.305 0.284 16.025 + 6 1 7 10 au -0.305 0.284 16.026 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.8 + 2 12 0 0.53E-01 0.27E-01 1.2 + 3 18 0 0.34E-01 0.50E-02 1.2 + 4 24 0 0.73E-02 0.63E-03 1.2 + 5 30 5 0.72E-03 0.20E-04 1.2 + 6 31 6 0.44E-04 0.10E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.555029703124 a.u. + = 3.7501 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.285187543 a.u. 7.7604 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.92755 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16357 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06783 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11954 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10718 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10718 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97377 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.09074 + ---------------------------------------------------------------------------- + Root 2 b3g 0.285200451 a.u. 7.7607 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.92754 Y 0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16358 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06783 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10718 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08752 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08751 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10719 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97377 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.09074 + ---------------------------------------------------------------------------- + Root 3 b2g 0.285213357 a.u. 7.7611 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.92753 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16358 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06782 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10718 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10718 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11955 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97377 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.09074 + ---------------------------------------------------------------------------- + Root 4 b2u 0.421070484 a.u. 11.4579 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.65482 + Transition Moments YY 0.00000 YZ -0.00002 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70529 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70764 + ---------------------------------------------------------------------------- + Root 5 au 0.421070513 a.u. 11.4579 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.95522 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.95446 YZ 0.00000 ZZ -1.91141 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81585 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40794 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40763 + ---------------------------------------------------------------------------- + Root 6 b3u 0.421079673 a.u. 11.4582 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00002 + Transition Moments YY 0.00000 YZ 1.65478 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70411 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70881 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.555029703124 + Excitation energy = 0.285187543114 + Excited state energy = -340.269842160010 + + + Task times cpu: 7.5s wall: 7.5s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 50.5 + Time prior to 1st pass: 50.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860813 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -339.7998876873 -3.40D+02 1.51D-02 3.40D-02 50.6 + 5.47D-03 1.92D-02 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -339.8146579460 -1.48D-02 2.54D-03 5.82D-04 50.8 + 2.90D-03 7.36D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -339.8152175502 -5.60D-04 7.49D-04 3.58D-05 50.9 + 7.32D-04 4.22D-05 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -339.8152785349 -6.10D-05 2.66D-04 2.13D-06 51.0 + 4.58D-04 7.10D-06 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -339.8152860177 -7.48D-06 4.01D-05 8.46D-08 51.1 + 4.14D-05 4.87D-08 + d= 0,ls=0.0,diis 6 -339.8152861024 -8.47D-08 1.76D-06 2.59D-10 51.2 + 1.76D-06 1.69D-10 + + + Total DFT energy = -339.815286102438 + One electron energy = -471.192290480180 + Coulomb energy = 153.087420286439 + Exchange-Corr. energy = -21.710415908697 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004623 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.805597D+01 Symmetry=ag + MO Center= 1.4D-14, 1.5D-14, -1.3D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996530 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.971297D+00 Symmetry=ag + MO Center= -2.2D-12, -1.1D-12, 1.4D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043891 5 P s 1 0.299096 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.048374D+00 Symmetry=b1u + MO Center= -1.1D-25, -1.1D-25, -1.4D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996008 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.048374D+00 Symmetry=b3u + MO Center= 1.8D-12, 2.5D-24, 1.4D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996008 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.048374D+00 Symmetry=b2u + MO Center= 1.9D-24, 1.3D-12, 1.0D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996009 5 P py + + Vector 6 Occ=1.000000D+00 E=-7.580837D-01 Symmetry=ag + MO Center= -6.0D-27, 5.4D-27, -8.0D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579988 5 P s 4 -0.472646 5 P s + 2 0.355357 5 P s + + Vector 7 Occ=1.000000D+00 E=-3.634860D-01 Symmetry=b1u + MO Center= -6.7D-26, -6.7D-26, -2.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.771848 5 P pz 13 -0.359385 5 P pz + 7 -0.271064 5 P pz + + Vector 8 Occ=1.000000D+00 E=-3.634771D-01 Symmetry=b3u + MO Center= 1.8D-12, 7.5D-23, 3.9D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771876 5 P px 11 -0.359353 5 P px + 5 -0.271071 5 P px + + Vector 9 Occ=1.000000D+00 E=-3.634682D-01 Symmetry=b2u + MO Center= -6.5D-23, -1.6D-12, -3.4D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.771904 5 P py 12 -0.359322 5 P py + 6 -0.271078 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.296822D-01 Symmetry=b1u + MO Center= -2.6D-26, -2.6D-26, -2.5D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.240342 5 P pz 10 1.113803 5 P pz + 7 -0.272140 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.297090D-01 Symmetry=b3u + MO Center= -1.5D-12, -2.5D-23, -1.3D-24, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.240351 5 P px 8 1.113783 5 P px + 5 -0.272133 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.297358D-01 Symmetry=b2u + MO Center= 2.4D-23, 1.4D-12, 1.2D-24, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.240360 5 P py 9 1.113764 5 P py + 6 -0.272126 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.833839D-01 Symmetry=ag + MO Center= 4.6D-25, -4.6D-25, -4.5D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831643 5 P s 3 1.484656 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.901090D-01 Symmetry=ag + MO Center= 2.0D-28, -2.1D-28, 7.7D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.901095D-01 Symmetry=b2g + MO Center= -2.7D-39, -7.8D-42, 3.8D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.901125D-01 Symmetry=b3g + MO Center= 6.6D-41, -2.6D-39, -3.7D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.901155D-01 Symmetry=b1g + MO Center= 8.3D-37, -7.8D-37, -1.2D-47, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.901160D-01 Symmetry=ag + MO Center= 4.2D-28, 1.9D-28, -7.9D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.453893D+00 Symmetry=ag + MO Center= 8.1D-27, -6.0D-27, -5.1D-29, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896172 5 P s 14 2.589333 5 P dxx + 17 2.589334 5 P dyy 19 2.589332 5 P dzz + 2 0.631737 5 P s 1 0.204250 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.803873D+01 Symmetry=ag + MO Center= 1.4D-14, 1.4D-14, -1.2D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996582 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.952336D+00 Symmetry=ag + MO Center= -1.2D-29, -1.2D-29, 1.1D-29, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044750 5 P s 1 0.299229 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.017974D+00 Symmetry=b1u + MO Center= -5.6D-27, -5.6D-27, 1.4D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996234 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.017973D+00 Symmetry=b3u + MO Center= -1.6D-14, -7.5D-27, 6.4D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996234 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.017972D+00 Symmetry=b2u + MO Center= -7.4D-27, -1.6D-14, 6.3D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996235 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.407350D-01 Symmetry=ag + MO Center= 3.1D-30, 3.0D-30, -2.9D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.626582 5 P s 4 -0.478790 5 P s + 2 0.357867 5 P s + + Vector 7 Occ=0.000000D+00 E= 3.293016D-02 Symmetry=b1u + MO Center= -6.9D-27, -6.9D-27, -5.1D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.613864 5 P pz 10 -0.518519 5 P pz + 7 0.206681 5 P pz + + Vector 8 Occ=0.000000D+00 E= 3.294715D-02 Symmetry=b3u + MO Center= 5.2D-16, -8.2D-27, 7.0D-27, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.613828 5 P px 8 -0.518559 5 P px + 5 0.206691 5 P px + + Vector 9 Occ=0.000000D+00 E= 3.296415D-02 Symmetry=b2u + MO Center= -1.0D-26, 6.3D-16, 8.5D-27, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.613792 5 P py 9 -0.518599 5 P py + 6 0.206701 5 P py + + Vector 10 Occ=0.000000D+00 E= 4.092843D-01 Symmetry=b1u + MO Center= -7.8D-27, -7.8D-27, -1.4D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.251983 5 P pz 13 1.136123 5 P pz + 7 -0.323062 5 P pz + + Vector 11 Occ=0.000000D+00 E= 4.093081D-01 Symmetry=b3u + MO Center= 1.7D-15, -1.1D-26, 9.1D-27, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.251967 5 P px 11 1.136142 5 P px + 5 -0.323055 5 P px + + Vector 12 Occ=0.000000D+00 E= 4.093319D-01 Symmetry=b2u + MO Center= -1.0D-26, 1.6D-15, 8.7D-27, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.251950 5 P py 12 1.136162 5 P py + 6 -0.323048 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.545672D-01 Symmetry=ag + MO Center= 8.9D-26, -8.7D-26, -8.4D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830044 5 P s 3 1.478240 5 P s + 14 -0.150330 5 P dxx 17 -0.150330 5 P dyy + 19 -0.150331 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.349051D-01 Symmetry=ag + MO Center= -3.5D-33, 5.7D-32, 2.2D-31, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258818 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.349059D-01 Symmetry=b2g + MO Center= -5.2D-40, -1.0D-41, -1.2D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.349106D-01 Symmetry=b3g + MO Center= -1.0D-41, -5.2D-40, 1.5D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.349153D-01 Symmetry=b1g + MO Center= -3.8D-37, 3.1D-37, -3.3D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.349161D-01 Symmetry=ag + MO Center= 9.6D-34, -5.2D-33, -2.1D-33, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.516949D+00 Symmetry=ag + MO Center= 7.4D-28, 1.3D-28, 1.5D-29, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893008 5 P s 14 2.589201 5 P dxx + 17 2.589201 5 P dyy 19 2.589200 5 P dzz + 2 0.628933 5 P s 1 0.203626 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.977 0.977 0.977 0.977 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.977 0.977 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.233936 -8.373050 -1.860886 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.233797 -8.372924 -1.860873 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.234074 -8.373176 -1.860898 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26213775 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.541 0.033 15.610 + 2 2 6 8 b3g -0.541 0.033 15.611 + 3 2 6 9 b2g -0.541 0.033 15.611 + 4 1 9 10 b3u -0.363 0.330 18.862 + 5 1 8 10 b2u -0.363 0.330 18.862 + 6 1 7 10 au -0.363 0.330 18.862 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.5 + 2 12 0 0.62E-01 0.27E-01 0.6 + 3 18 0 0.73E-01 0.56E-02 0.6 + 4 24 0 0.12E-01 0.19E-02 0.6 + 5 30 0 0.24E-02 0.88E-04 0.6 + 6 36 5 0.10E-03 0.11E-05 0.6 + 7 37 6 0.48E-04 0.39E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -339.815286102438 a.u. + = 3.7501 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.287142047 a.u. 7.8135 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.94521 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17103 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06174 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11328 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10157 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10157 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97082 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.13753 + ---------------------------------------------------------------------------- + Root 2 b3g 0.287155243 a.u. 7.8139 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.94521 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17103 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06173 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10156 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08293 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08293 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10157 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97082 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.13753 + ---------------------------------------------------------------------------- + Root 3 b2g 0.287168438 a.u. 7.8143 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.94520 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17104 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06173 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10157 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10157 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11329 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97082 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.13752 + ---------------------------------------------------------------------------- + Root 4 b2u 0.437855550 a.u. 11.9147 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.65512 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70502 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70803 + ---------------------------------------------------------------------------- + Root 5 au 0.437855588 a.u. 11.9147 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.95533 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.95464 YZ 0.00000 ZZ -1.91178 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81592 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40796 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40768 + ---------------------------------------------------------------------------- + Root 6 b3u 0.437864834 a.u. 11.9149 eV + = 3.7534 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.65508 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70351 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70953 + + Target root = 1 + Target symmetry = none + Ground state energy = -339.815286102438 + Excitation energy = 0.287142047217 + Excited state energy = -339.528144055221 + + + Task times cpu: 4.7s wall: 4.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 55.2 + Time prior to 1st pass: 55.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6542978908 -3.41D+02 2.44D-02 4.34D-02 55.5 + 8.97D-03 2.80D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.6666646458 -1.24D-02 1.12D-02 5.31D-03 55.7 + 7.03D-03 2.79D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.6703124409 -3.65D-03 2.94D-03 8.40D-04 55.9 + 1.66D-03 5.03D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.6707808987 -4.68D-04 6.55D-05 2.07D-07 56.2 + 7.98D-05 3.31D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.6707812886 -3.90D-07 3.86D-06 4.01D-10 56.4 + 1.47D-05 8.14D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -340.6707812948 -6.25D-09 3.91D-07 2.27D-11 56.7 + 8.58D-07 3.72D-11 + + + Total DFT energy = -340.670781294841 + One electron energy = -471.231739537376 + Coulomb energy = 153.123828826902 + Exchange-Corr. energy = -22.562870584367 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004486 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.639959D+01 Symmetry=ag + MO Center= 4.1D-14, -1.7D-14, -3.6D-16, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996751 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.313599D+00 Symmetry=ag + MO Center= 1.6D-11, -8.8D-12, -5.1D-13, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041177 5 P s 1 0.297427 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.544468D+00 Symmetry=b1u + MO Center= -1.5D-13, 1.3D-13, 5.1D-13, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994870 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.544468D+00 Symmetry=b3u + MO Center= -2.4D-11, -6.5D-22, -5.9D-20, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994870 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.544467D+00 Symmetry=b2u + MO Center= 3.6D-22, 1.3D-11, 1.6D-20, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994870 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.173409D-01 Symmetry=ag + MO Center= 8.1D-11, -6.5D-11, -1.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621527 5 P s 4 -0.441700 5 P s + 2 0.361573 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.094631D-01 Symmetry=b1u + MO Center= 2.4D-11, -3.0D-12, 9.1D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.768865 5 P pz 13 -0.362669 5 P pz + 7 -0.272629 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.094520D-01 Symmetry=b3u + MO Center= -5.2D-11, 2.2D-20, -7.2D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.768896 5 P px 11 -0.362635 5 P px + 5 -0.272637 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.094409D-01 Symmetry=b2u + MO Center= -2.1D-20, 3.8D-11, 4.5D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.768926 5 P py 12 -0.362601 5 P py + 6 -0.272644 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.112361D-01 Symmetry=b1u + MO Center= -5.2D-11, -1.1D-12, -8.9D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.239382 5 P pz 10 1.115812 5 P pz + 7 -0.274729 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.112654D-01 Symmetry=b3u + MO Center= -2.0D-11, -6.2D-21, -3.9D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.239392 5 P px 8 1.115791 5 P px + 5 -0.274722 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.112946D-01 Symmetry=b2u + MO Center= 7.1D-21, 2.3D-11, 5.7D-22, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.239402 5 P py 9 1.115770 5 P py + 6 -0.274714 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.458548D-01 Symmetry=ag + MO Center= -1.7D-25, 1.5D-25, 8.7D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839299 5 P s 3 1.516288 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.885624D-01 Symmetry=ag + MO Center= 7.9D-27, -6.1D-29, 3.7D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965920 5 P dzz 14 -0.707127 5 P dxx + 17 -0.258786 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.885629D-01 Symmetry=b2g + MO Center= 2.8D-11, -1.6D-32, -9.1D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.885661D-01 Symmetry=b3g + MO Center= -1.6D-49, 4.0D-12, 1.9D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.885692D-01 Symmetry=b1g + MO Center= 7.9D-37, -4.7D-36, 5.4D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.885697D-01 Symmetry=ag + MO Center= -5.8D-27, -1.8D-26, 2.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965932 5 P dyy 14 -0.707086 5 P dxx + 19 -0.258852 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.151744D+00 Symmetry=ag + MO Center= -2.9D-26, 1.9D-26, 1.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.883994 5 P s 14 2.590392 5 P dxx + 17 2.590393 5 P dyy 19 2.590391 5 P dzz + 2 0.632569 5 P s 1 0.204058 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.638784D+01 Symmetry=ag + MO Center= 6.2D-16, -2.0D-16, -3.8D-18, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996776 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.300632D+00 Symmetry=ag + MO Center= 1.5D-11, -9.7D-12, -5.2D-13, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042012 5 P s 1 0.297659 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.526856D+00 Symmetry=b1u + MO Center= -1.8D-13, 1.6D-13, 5.1D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995869 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.526855D+00 Symmetry=b3u + MO Center= -2.8D-11, -9.3D-22, -3.8D-20, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995869 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.526854D+00 Symmetry=b2u + MO Center= 5.2D-22, 1.6D-11, 1.0D-20, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995869 5 P py + + Vector 6 Occ=1.000000D+00 E=-3.891808D-01 Symmetry=ag + MO Center= 6.9D-09, -6.4D-09, -7.4D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655864 5 P s 4 -0.458727 5 P s + 2 0.364298 5 P s + + Vector 7 Occ=0.000000D+00 E=-8.687261D-02 Symmetry=b1u + MO Center= 4.7D-09, -2.7D-10, 6.4D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.723159 5 P pz 13 -0.412472 5 P pz + 7 -0.259223 5 P pz + + Vector 8 Occ=0.000000D+00 E=-8.685931D-02 Symmetry=b3u + MO Center= -7.0D-09, 9.6D-19, 1.8D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.723188 5 P px 11 -0.412441 5 P px + 5 -0.259230 5 P px + + Vector 9 Occ=0.000000D+00 E=-8.684600D-02 Symmetry=b2u + MO Center= -8.8D-19, 6.4D-09, -2.4D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.723217 5 P py 12 -0.412410 5 P py + 6 -0.259237 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.063965D-01 Symmetry=b1u + MO Center= -1.0D-10, -1.8D-12, -7.2D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.223711 5 P pz 10 1.146008 5 P pz + 7 -0.283930 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.064242D-01 Symmetry=b3u + MO Center= 7.5D-11, 8.7D-20, -1.8D-22, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.223722 5 P px 8 1.145989 5 P px + 5 -0.283924 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.064520D-01 Symmetry=b2u + MO Center= -4.8D-20, -3.2D-11, -2.6D-22, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.223732 5 P py 9 1.145971 5 P py + 6 -0.283917 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.465286D-01 Symmetry=ag + MO Center= -8.5D-25, -2.7D-25, 1.4D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835084 5 P s 3 1.548773 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.258105D-01 Symmetry=ag + MO Center= 9.0D-22, 3.5D-22, 1.5D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965933 5 P dzz 14 -0.707093 5 P dxx + 17 -0.258833 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.258113D-01 Symmetry=b2g + MO Center= -4.6D-09, -9.9D-27, 3.3D-18, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.258167D-01 Symmetry=b3g + MO Center= 9.6D-45, 2.7D-10, -7.7D-20, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.258220D-01 Symmetry=b1g + MO Center= 1.4D-27, 1.4D-27, -2.5D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.258229D-01 Symmetry=ag + MO Center= -3.1D-25, -4.2D-25, 1.1D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965919 5 P dyy 14 -0.707121 5 P dxx + 19 -0.258805 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.234946D+00 Symmetry=ag + MO Center= 3.0D-25, -6.5D-25, -3.1D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.871775 5 P s 14 2.590976 5 P dxx + 17 2.590977 5 P dyy 19 2.590975 5 P dzz + 2 0.629153 5 P s 1 0.202884 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.200481 -8.365141 -1.835340 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.200330 -8.365004 -1.835326 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.200633 -8.365278 -1.835355 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.389 -0.087 8.226 + 2 2 6 8 b3g -0.389 -0.087 8.227 + 3 2 6 9 b2g -0.389 -0.087 8.227 + 4 1 9 10 b3u -0.209 0.211 11.447 + 5 1 8 10 b2u -0.209 0.211 11.448 + 6 1 7 10 au -0.209 0.211 11.448 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.14E+00 0.10+100 0.5 + 2 12 0 0.29E-01 0.31E-01 0.8 + 3 18 0 0.48E-02 0.14E-02 0.8 + 4 24 5 0.28E-03 0.14E-04 0.8 + 5 25 6 0.30E-04 0.20E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.670781294841 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.286432144 a.u. 7.7942 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.91835 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16104 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06912 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11698 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10489 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10489 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97894 + ---------------------------------------------------------------------------- + Root 2 b3g 0.286444759 a.u. 7.7946 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X -0.91834 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16105 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06912 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10489 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08565 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08564 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10489 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97894 + ---------------------------------------------------------------------------- + Root 3 b2g 0.286457374 a.u. 7.7949 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.91833 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16105 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06911 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10489 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10489 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11700 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97894 + ---------------------------------------------------------------------------- + Root 4 b2u 0.405082872 a.u. 11.0229 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.67559 + Transition Moments YY 0.00000 YZ -0.00005 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70582 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70762 + ---------------------------------------------------------------------------- + Root 5 au 0.405082887 a.u. 11.0229 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.96820 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.96542 YZ 0.00000 ZZ -1.93539 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81614 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40851 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40735 + ---------------------------------------------------------------------------- + Root 6 b3u 0.405092009 a.u. 11.0231 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00005 + Transition Moments YY 0.00000 YZ 1.67555 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70492 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70852 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.670781294841 + Excitation energy = 0.286432144296 + Excited state energy = -340.384349150544 + + + Task times cpu: 4.9s wall: 4.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 60.1 + Time prior to 1st pass: 60.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5196994076 -3.41D+02 2.38D-02 4.33D-02 60.3 + 1.03D-02 3.39D-02 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.5313738252 -1.17D-02 1.19D-02 5.75D-03 60.6 + 7.56D-03 2.87D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.5350208774 -3.65D-03 3.49D-03 1.21D-03 60.8 + 2.09D-03 6.92D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.5357548845 -7.34D-04 7.14D-05 3.10D-07 61.0 + 1.79D-05 2.72D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.5357551018 -2.17D-07 2.80D-06 1.30D-09 61.3 + 7.44D-06 2.84D-09 + + + Total DFT energy = -340.535755101762 + One electron energy = -471.142964678003 + Coulomb energy = 153.026778848236 + Exchange-Corr. energy = -22.419569271995 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004220 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.637017D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996761 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.308168D+00 Symmetry=ag + MO Center= -6.6D-11, 5.1D-11, 4.8D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041161 5 P s 1 0.297404 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.533830D+00 Symmetry=b1u + MO Center= -3.7D-24, -3.7D-24, -4.6D-12, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994688 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.533829D+00 Symmetry=b3u + MO Center= 6.0D-11, 1.5D-21, 4.8D-23, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994688 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.533829D+00 Symmetry=b2u + MO Center= -1.1D-21, -4.6D-11, -3.7D-23, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994688 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.161925D-01 Symmetry=ag + MO Center= 4.8D-11, -4.1D-11, -1.3D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.616165 5 P s 4 -0.439868 5 P s + 2 0.360930 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.081684D-01 Symmetry=b1u + MO Center= 1.2D-12, 2.7D-12, 7.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.763741 5 P pz 13 -0.368342 5 P pz + 7 -0.271718 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.081572D-01 Symmetry=b3u + MO Center= -1.8D-11, 2.0D-20, 2.1D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.763772 5 P px 11 -0.368308 5 P px + 5 -0.271726 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.081461D-01 Symmetry=b2u + MO Center= -1.8D-20, 1.4D-11, -1.3D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.763802 5 P py 12 -0.368275 5 P py + 6 -0.271733 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.048767D-01 Symmetry=b1u + MO Center= -1.1D-11, 7.3D-13, -1.2D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.237708 5 P pz 10 1.119316 5 P pz + 7 -0.276286 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.049049D-01 Symmetry=b3u + MO Center= -2.3D-11, -6.2D-21, 1.5D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.237718 5 P px 8 1.119295 5 P px + 5 -0.276279 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.049331D-01 Symmetry=b2u + MO Center= 5.9D-21, 2.2D-11, -3.6D-22, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.237728 5 P py 9 1.119275 5 P py + 6 -0.276271 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.481683D-01 Symmetry=ag + MO Center= 1.4D-26, 1.1D-25, 1.1D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839741 5 P s 3 1.512560 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.882857D-01 Symmetry=ag + MO Center= -4.7D-27, 1.1D-27, 1.4D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.882863D-01 Symmetry=b2g + MO Center= 9.9D-12, 8.7D-34, 1.8D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.882894D-01 Symmetry=b3g + MO Center= 5.4D-44, -3.4D-12, 5.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.882926D-01 Symmetry=b1g + MO Center= 4.8D-36, 8.0D-36, 2.0D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.882931D-01 Symmetry=ag + MO Center= 6.9D-27, 4.5D-27, 1.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.153796D+00 Symmetry=ag + MO Center= 4.3D-26, 8.3D-27, -7.9D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885518 5 P s 14 2.590304 5 P dxx + 17 2.590305 5 P dyy 19 2.590304 5 P dzz + 2 0.633022 5 P s 1 0.204186 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.635894D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996786 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.295590D+00 Symmetry=ag + MO Center= -5.1D-11, 3.8D-11, 4.8D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041466 5 P s 1 0.297453 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.517038D+00 Symmetry=b1u + MO Center= -3.7D-24, -3.7D-24, -4.6D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995410 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.517037D+00 Symmetry=b3u + MO Center= 4.9D-11, 5.1D-22, 4.0D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995410 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.517035D+00 Symmetry=b2u + MO Center= -3.8D-22, -3.7D-11, -3.0D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995410 5 P py + + Vector 6 Occ=1.000000D+00 E=-3.908059D-01 Symmetry=ag + MO Center= 4.8D-09, -4.3D-09, -7.2D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.672658 5 P s 4 -0.464060 5 P s + 2 0.366998 5 P s + + Vector 7 Occ=0.000000D+00 E=-9.254013D-02 Symmetry=b1u + MO Center= -1.2D-23, -1.2D-23, 7.2D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.677458 5 P pz 13 -0.460343 5 P pz + 7 -0.248652 5 P pz + + Vector 8 Occ=0.000000D+00 E=-9.252603D-02 Symmetry=b3u + MO Center= -4.7D-09, 8.1D-20, 6.8D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.677492 5 P px 11 -0.460308 5 P px + 5 -0.248661 5 P px + + Vector 9 Occ=0.000000D+00 E=-9.251193D-02 Symmetry=b2u + MO Center= -7.3D-20, 4.3D-09, -6.1D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.677526 5 P py 12 -0.460273 5 P py + 6 -0.248669 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.742634D-01 Symmetry=b1u + MO Center= -3.6D-24, -3.6D-24, -1.9D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.206517 5 P pz 10 1.173583 5 P pz + 7 -0.294787 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.742903D-01 Symmetry=b3u + MO Center= -4.2D-11, -1.3D-20, -1.1D-21, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.206531 5 P px 8 1.173564 5 P px + 5 -0.294779 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.743172D-01 Symmetry=b2u + MO Center= 1.2D-20, 4.0D-11, 1.0D-21, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.206544 5 P py 9 1.173544 5 P py + 6 -0.294772 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.248255D-01 Symmetry=ag + MO Center= -4.7D-25, -8.1D-25, -1.0D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833754 5 P s 3 1.552384 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.267718D-01 Symmetry=ag + MO Center= 2.1D-25, -2.6D-25, 7.1D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.267726D-01 Symmetry=b2g + MO Center= -5.0D-39, 9.0D-41, 1.2D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.267779D-01 Symmetry=b3g + MO Center= 1.1D-41, -2.4D-39, 2.1D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.267831D-01 Symmetry=b1g + MO Center= 1.4D-35, 1.6D-36, 1.4D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.267839D-01 Symmetry=ag + MO Center= -1.4D-25, 1.8D-25, -1.4D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.226266D+00 Symmetry=ag + MO Center= 2.0D-26, -4.1D-25, 2.1D-27, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.868941 5 P s 14 2.590973 5 P dxx + 17 2.590975 5 P dyy 19 2.590972 5 P dzz + 2 0.628319 5 P s 1 0.202670 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.259430 -8.417190 -1.842240 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.259279 -8.417053 -1.842226 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.259581 -8.417327 -1.842254 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.391 -0.093 8.116 + 2 2 6 8 b3g -0.391 -0.093 8.117 + 3 2 6 9 b2g -0.391 -0.093 8.117 + 4 1 9 10 b3u -0.208 0.205 11.239 + 5 1 8 10 b2u -0.208 0.205 11.239 + 6 1 7 10 au -0.208 0.205 11.240 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.5 + 2 12 0 0.36E-01 0.33E-01 0.8 + 3 18 0 0.93E-02 0.20E-02 0.8 + 4 24 5 0.57E-03 0.11E-03 0.8 + 5 25 6 0.38E-04 0.20E-06 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.535755101762 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.291376594 a.u. 7.9288 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.91897 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16405 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06983 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11623 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10422 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10422 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97915 + ---------------------------------------------------------------------------- + Root 2 b3g 0.291389888 a.u. 7.9291 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.91896 Y 0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16405 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06982 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10422 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08510 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08509 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10422 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97915 + ---------------------------------------------------------------------------- + Root 3 b2g 0.291403182 a.u. 7.9295 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.91896 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16406 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06981 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10422 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10422 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11625 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97915 + ---------------------------------------------------------------------------- + Root 4 b2u 0.404052228 a.u. 10.9948 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.68833 + Transition Moments YY 0.00000 YZ -0.00015 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70520 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70829 + ---------------------------------------------------------------------------- + Root 5 au 0.404052253 a.u. 10.9948 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.97717 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.97125 YZ 0.00000 ZZ -1.95004 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81616 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40919 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40672 + ---------------------------------------------------------------------------- + Root 6 b3u 0.404060802 a.u. 10.9951 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00015 + Transition Moments YY 0.00000 YZ -1.68828 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70365 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70982 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.535755101762 + Excitation energy = 0.291376593917 + Excited state energy = -340.244378507845 + + + Task times cpu: 4.7s wall: 4.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 64.7 + Time prior to 1st pass: 64.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6164137299 -3.41D+02 2.36D-02 3.87D-02 65.0 + 8.80D-03 2.74D-02 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.6279397733 -1.15D-02 1.12D-02 5.22D-03 65.2 + 7.16D-03 2.75D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.6313776109 -3.44D-03 3.15D-03 9.75D-04 65.5 + 1.83D-03 5.63D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.6319628577 -5.85D-04 6.49D-05 2.34D-07 65.7 + 3.67D-05 4.71D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.6319630498 -1.92D-07 3.28D-06 1.84D-09 66.0 + 9.40D-06 4.39D-09 + + + Total DFT energy = -340.631963049812 + One electron energy = -471.153185015029 + Coulomb energy = 153.039419697882 + Exchange-Corr. energy = -22.518197732665 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004253 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.638320D+01 Symmetry=ag + MO Center= 7.2D-14, 4.6D-14, -5.0D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996811 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.310614D+00 Symmetry=ag + MO Center= -1.2D-11, -1.1D-11, 1.0D-11, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041884 5 P s 1 0.297540 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.530985D+00 Symmetry=b1u + MO Center= -8.8D-24, -8.8D-24, -9.7D-12, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994831 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.530984D+00 Symmetry=b3u + MO Center= 5.5D-12, 1.6D-22, 5.2D-24, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994832 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.530983D+00 Symmetry=b2u + MO Center= 4.6D-22, 1.6D-11, 1.5D-23, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994832 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.158170D-01 Symmetry=ag + MO Center= 8.1D-09, -7.3D-09, 1.2D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.607151 5 P s 4 -0.441491 5 P s + 2 0.359455 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.076217D-01 Symmetry=b1u + MO Center= 7.6D-12, -2.5D-12, -1.2D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.765356 5 P pz 13 -0.366559 5 P pz + 7 -0.271853 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.076106D-01 Symmetry=b3u + MO Center= -8.0D-09, 9.2D-19, 3.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.765386 5 P px 11 -0.366526 5 P px + 5 -0.271860 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.075994D-01 Symmetry=b2u + MO Center= -8.4D-19, 7.2D-09, -1.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.765416 5 P py 12 -0.366492 5 P py + 6 -0.271868 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.088053D-01 Symmetry=b1u + MO Center= -1.3D-11, -1.4D-12, 8.0D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238237 5 P pz 10 1.118220 5 P pz + 7 -0.275636 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.088335D-01 Symmetry=b3u + MO Center= -1.0D-10, -5.0D-20, 8.9D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.238247 5 P px 8 1.118199 5 P px + 5 -0.275628 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.088617D-01 Symmetry=b2u + MO Center= 3.1D-20, 6.5D-11, -2.5D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238257 5 P py 9 1.118179 5 P py + 6 -0.275621 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.513968D-01 Symmetry=ag + MO Center= -1.2D-24, -2.9D-25, -6.3D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839361 5 P s 3 1.507421 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.888245D-01 Symmetry=ag + MO Center= -3.7D-25, 1.6D-25, -4.4D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258810 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.888250D-01 Symmetry=b2g + MO Center= 4.9D-12, -9.3D-34, 4.4D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.888282D-01 Symmetry=b3g + MO Center= 9.0D-43, 3.9D-12, -1.1D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.888313D-01 Symmetry=b1g + MO Center= -5.8D-34, 4.9D-35, 7.7D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.888318D-01 Symmetry=ag + MO Center= 1.3D-25, -6.0D-25, -3.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258828 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.161597D+00 Symmetry=ag + MO Center= 3.7D-25, 2.9D-25, -1.2D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887746 5 P s 14 2.590140 5 P dxx + 17 2.590140 5 P dyy 19 2.590139 5 P dzz + 2 0.632740 5 P s 1 0.204083 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.637223D+01 Symmetry=ag + MO Center= 7.2D-14, 4.6D-14, -5.1D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996838 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.299215D+00 Symmetry=ag + MO Center= -5.4D-12, -1.6D-11, 9.3D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042186 5 P s 1 0.297584 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.514818D+00 Symmetry=b1u + MO Center= -7.5D-24, -7.5D-24, -9.1D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995598 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.514817D+00 Symmetry=b3u + MO Center= 1.9D-12, 3.0D-23, 1.8D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995598 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.514816D+00 Symmetry=b2u + MO Center= 2.8D-22, 1.8D-11, 1.5D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995598 5 P py + + Vector 6 Occ=1.000000D+00 E=-3.873747D-01 Symmetry=ag + MO Center= 7.0D-09, -6.4D-09, 1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.655264 5 P s 4 -0.469078 5 P s + 2 0.364726 5 P s + + Vector 7 Occ=0.000000D+00 E=-9.057408D-02 Symmetry=b1u + MO Center= 2.0D-12, -3.7D-13, -1.5D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.668616 5 P pz 13 -0.469405 5 P pz + 7 -0.246097 5 P pz + + Vector 8 Occ=0.000000D+00 E=-9.055971D-02 Symmetry=b3u + MO Center= -7.0D-09, 1.1D-19, -2.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.668650 5 P px 11 -0.469369 5 P px + 5 -0.246105 5 P px + + Vector 9 Occ=0.000000D+00 E=-9.054535D-02 Symmetry=b2u + MO Center= -1.0D-19, 6.4D-09, 1.2D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.668685 5 P py 12 -0.469334 5 P py + 6 -0.246114 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.733858D-01 Symmetry=b1u + MO Center= -3.0D-12, -4.0D-13, 1.3D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.203021 5 P pz 10 1.178651 5 P pz + 7 -0.296292 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.734126D-01 Symmetry=b3u + MO Center= -4.7D-11, -1.7D-20, -6.1D-20, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.203035 5 P px 8 1.178632 5 P px + 5 -0.296285 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.734394D-01 Symmetry=b2u + MO Center= 1.6D-20, 4.5D-11, 3.1D-20, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.203049 5 P py 9 1.178612 5 P py + 6 -0.296278 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.286982D-01 Symmetry=ag + MO Center= -2.3D-24, -4.2D-24, -1.6D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832495 5 P s 3 1.544752 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.295602D-01 Symmetry=ag + MO Center= -5.1D-25, 6.2D-26, -4.8D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.295611D-01 Symmetry=b2g + MO Center= 1.0D-12, -2.0D-34, -4.5D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.295665D-01 Symmetry=b3g + MO Center= 2.7D-44, 7.7D-13, 8.3D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.295718D-01 Symmetry=b1g + MO Center= -1.6D-35, -7.3D-36, -2.9D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.295727D-01 Symmetry=ag + MO Center= 7.6D-26, 1.5D-25, -3.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.234079D+00 Symmetry=ag + MO Center= -2.8D-25, 1.9D-24, 5.3D-16, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872896 5 P s 14 2.590805 5 P dxx + 17 2.590806 5 P dyy 19 2.590804 5 P dzz + 2 0.628505 5 P s 1 0.202724 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 0.996 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.996 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.251074 -8.402268 -1.848806 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.250923 -8.402131 -1.848791 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.251224 -8.402404 -1.848820 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.387 -0.091 8.076 + 2 2 6 8 b3g -0.387 -0.091 8.077 + 3 2 6 9 b2g -0.387 -0.091 8.077 + 4 1 9 10 b3u -0.208 0.209 11.331 + 5 1 8 10 b2u -0.208 0.209 11.331 + 6 1 7 10 au -0.208 0.209 11.332 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.5 + 2 12 0 0.35E-01 0.32E-01 0.8 + 3 18 0 0.80E-02 0.19E-02 0.8 + 4 24 5 0.50E-03 0.81E-04 0.8 + 5 25 6 0.48E-04 0.14E-06 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.631963049812 a.u. + = 3.7504 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.286461986 a.u. 7.7950 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.92407 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16308 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06912 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11606 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10406 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10407 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97904 + ---------------------------------------------------------------------------- + Root 2 b3g 0.286475178 a.u. 7.7954 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.92407 Y 0.00004 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16308 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06911 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10406 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08497 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08497 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10407 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97904 + ---------------------------------------------------------------------------- + Root 3 b2g 0.286488369 a.u. 7.7957 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.92406 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16309 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06911 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10407 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10407 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11608 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97904 + ---------------------------------------------------------------------------- + Root 4 b2u 0.405671193 a.u. 11.0389 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.68365 + Transition Moments YY 0.00000 YZ -0.00014 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70542 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70800 + ---------------------------------------------------------------------------- + Root 5 au 0.405671214 a.u. 11.0389 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.97389 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.96911 YZ 0.00000 ZZ -1.94466 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81613 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40893 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40694 + ---------------------------------------------------------------------------- + Root 6 b3u 0.405679900 a.u. 11.0391 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00014 + Transition Moments YY 0.00000 YZ -1.68361 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70413 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70929 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.631963049812 + Excitation energy = 0.286461985635 + Excited state energy = -340.345501064177 + + + Task times cpu: 4.7s wall: 4.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 69.4 + Time prior to 1st pass: 69.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.6512798867 -3.41D+02 2.35D-02 3.72D-02 69.7 + 8.48D-03 2.58D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.6626156551 -1.13D-02 1.11D-02 5.22D-03 69.9 + 7.13D-03 2.75D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.6660439894 -3.43D-03 3.15D-03 9.83D-04 70.1 + 1.81D-03 5.54D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.6666391329 -5.95D-04 6.68D-05 2.44D-07 70.4 + 3.80D-05 4.36D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.6666393223 -1.89D-07 4.64D-06 2.84D-09 70.6 + 9.89D-06 5.15D-09 + + + Total DFT energy = -340.666639322312 + One electron energy = -471.146351520327 + Coulomb energy = 153.032643733745 + Exchange-Corr. energy = -22.552931535729 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004237 + + Total iterative time = 1.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.638966D+01 Symmetry=ag + MO Center= 8.1D-16, 6.1D-16, -6.0D-16, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996831 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.312460D+00 Symmetry=ag + MO Center= -6.1D-12, -6.6D-12, 6.4D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042145 5 P s 1 0.297585 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.530842D+00 Symmetry=b1u + MO Center= -5.6D-24, -5.6D-24, -6.2D-12, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994883 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.530842D+00 Symmetry=b3u + MO Center= -6.7D-13, -2.0D-23, -6.0D-25, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994883 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.530841D+00 Symmetry=b2u + MO Center= 3.5D-22, 1.2D-11, 1.0D-23, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994883 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.160789D-01 Symmetry=ag + MO Center= 8.3D-09, -7.3D-09, -9.8D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.604742 5 P s 4 -0.441089 5 P s + 2 0.358954 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.077564D-01 Symmetry=b1u + MO Center= 5.9D-12, -2.0D-12, 1.0D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.765202 5 P pz 13 -0.366731 5 P pz + 7 -0.271718 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.077452D-01 Symmetry=b3u + MO Center= -8.2D-09, 9.1D-19, -2.3D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.765232 5 P px 11 -0.366698 5 P px + 5 -0.271726 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.077341D-01 Symmetry=b2u + MO Center= -8.0D-19, 7.2D-09, 9.8D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.765262 5 P py 12 -0.366665 5 P py + 6 -0.271733 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.078017D-01 Symmetry=b1u + MO Center= -7.9D-12, -1.2D-12, -1.7D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.238187 5 P pz 10 1.118328 5 P pz + 7 -0.275583 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.078297D-01 Symmetry=b3u + MO Center= -9.8D-11, -4.7D-20, -1.7D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.238196 5 P px 8 1.118308 5 P px + 5 -0.275575 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.078576D-01 Symmetry=b2u + MO Center= 3.5D-20, 7.4D-11, 6.3D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.238206 5 P py 9 1.118287 5 P py + 6 -0.275568 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.525628D-01 Symmetry=ag + MO Center= 2.8D-24, -2.3D-24, 1.1D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839458 5 P s 3 1.506292 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.884793D-01 Symmetry=ag + MO Center= 3.8D-24, 1.5D-24, -2.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707110 5 P dxx + 17 -0.258810 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.884798D-01 Symmetry=b2g + MO Center= 1.9D-12, -2.1D-30, 3.5D-21, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.884829D-01 Symmetry=b3g + MO Center= -5.6D-39, 3.2D-12, 3.0D-21, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.884860D-01 Symmetry=b1g + MO Center= -1.6D-33, 2.1D-23, -2.8D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.884865D-01 Symmetry=ag + MO Center= 4.1D-25, 7.1D-25, -2.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258828 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.163632D+00 Symmetry=ag + MO Center= -4.8D-26, -2.0D-25, -1.3D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888272 5 P s 14 2.590102 5 P dxx + 17 2.590103 5 P dyy 19 2.590101 5 P dzz + 2 0.632627 5 P s 1 0.204028 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.637880D+01 Symmetry=ag + MO Center= 8.0D-14, 6.2D-14, -6.1D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996859 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.301454D+00 Symmetry=ag + MO Center= 1.8D-14, -1.3D-13, 6.5D-14, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042394 5 P s 1 0.297610 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.514928D+00 Symmetry=b1u + MO Center= -1.4D-25, -1.4D-25, 6.5D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995639 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.514927D+00 Symmetry=b3u + MO Center= -1.3D-13, -2.1D-25, 1.7D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995640 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.514926D+00 Symmetry=b2u + MO Center= -1.5D-25, 7.1D-14, 1.4D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995640 5 P py + + Vector 6 Occ=1.000000D+00 E=-3.866577D-01 Symmetry=ag + MO Center= 6.8D-11, -6.1D-11, -6.1D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.651412 5 P s 4 -0.472948 5 P s + 2 0.364332 5 P s + + Vector 7 Occ=0.000000D+00 E=-9.100520D-02 Symmetry=b1u + MO Center= 1.6D-12, -2.3D-13, 1.1D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.660423 5 P pz 13 -0.477740 5 P pz + 7 -0.243963 5 P pz + + Vector 8 Occ=0.000000D+00 E=-9.099064D-02 Symmetry=b3u + MO Center= -6.8D-11, -1.1D-23, 2.1D-20, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.660458 5 P px 11 -0.477704 5 P px + 5 -0.243971 5 P px + + Vector 9 Occ=0.000000D+00 E=-9.097609D-02 Symmetry=b2u + MO Center= 8.6D-24, 6.1D-11, -9.8D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.660494 5 P py 12 -0.477668 5 P py + 6 -0.243980 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.717111D-01 Symmetry=b1u + MO Center= -2.5D-12, -2.2D-13, -7.8D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.199736 5 P pz 10 1.183263 5 P pz + 7 -0.297914 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.717378D-01 Symmetry=b3u + MO Center= -4.0D-13, 1.3D-24, 4.6D-22, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.199750 5 P px 8 1.183243 5 P px + 5 -0.297907 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.717645D-01 Symmetry=b2u + MO Center= -1.9D-24, 3.9D-13, -1.3D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.199764 5 P py 9 1.183224 5 P py + 6 -0.297900 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.246396D-01 Symmetry=ag + MO Center= 3.0D-25, -1.6D-25, 7.4D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831514 5 P s 3 1.540215 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.306030D-01 Symmetry=ag + MO Center= 1.7D-28, -1.4D-28, -1.3D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707104 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.306039D-01 Symmetry=b2g + MO Center= 8.4D-13, -3.4D-36, 1.2D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.306093D-01 Symmetry=b3g + MO Center= 8.9D-46, 4.5D-13, 7.1D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.306147D-01 Symmetry=b1g + MO Center= -2.7D-38, -1.3D-38, -4.2D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.306156D-01 Symmetry=ag + MO Center= 2.3D-27, -1.8D-27, -9.5D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.234353D+00 Symmetry=ag + MO Center= 4.5D-27, 3.4D-27, -1.0D-14, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.874507 5 P s 14 2.590681 5 P dxx + 17 2.590682 5 P dyy 19 2.590680 5 P dzz + 2 0.628389 5 P s 1 0.202729 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 0.996 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.996 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.257215 -8.403432 -1.853783 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.257065 -8.403297 -1.853769 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.257366 -8.403568 -1.853797 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.387 -0.091 8.045 + 2 2 6 8 b3g -0.387 -0.091 8.046 + 3 2 6 9 b2g -0.387 -0.091 8.046 + 4 1 9 10 b3u -0.208 0.208 11.307 + 5 1 8 10 b2u -0.208 0.208 11.308 + 6 1 7 10 au -0.208 0.208 11.308 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.36E-01 0.33E-01 0.8 + 3 18 0 0.92E-02 0.20E-02 0.8 + 4 24 5 0.53E-03 0.12E-03 0.8 + 5 25 6 0.49E-04 0.16E-06 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.666639322312 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.285198119 a.u. 7.7606 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.92656 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16323 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06902 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11577 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10380 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10381 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97905 + ---------------------------------------------------------------------------- + Root 2 b3g 0.285211406 a.u. 7.7610 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.92656 Y 0.00009 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16324 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06901 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10380 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08476 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08475 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10381 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97905 + ---------------------------------------------------------------------------- + Root 3 b2g 0.285224693 a.u. 7.7614 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00009 Y -0.92655 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16324 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06901 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10380 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10381 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11579 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97905 + ---------------------------------------------------------------------------- + Root 4 b2u 0.405996543 a.u. 11.0477 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.68374 + Transition Moments YY 0.00000 YZ -0.00021 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70526 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70815 + ---------------------------------------------------------------------------- + Root 5 au 0.405996565 a.u. 11.0477 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.97434 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.96879 YZ 0.00000 ZZ 1.94474 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81612 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40909 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40678 + ---------------------------------------------------------------------------- + Root 6 b3u 0.406005142 a.u. 11.0480 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00021 + Transition Moments YY 0.00000 YZ -1.68369 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70381 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70960 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.666639322312 + Excitation energy = 0.285198119291 + Excited state energy = -340.381441203021 + + + Task times cpu: 4.7s wall: 4.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 74.0 + Time prior to 1st pass: 74.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860813 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.5398070819 -3.41D+02 1.69D-02 4.44D-02 74.3 + 7.95D-03 3.17D-02 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.5575958439 -1.78D-02 2.74D-03 6.03D-04 74.6 + 3.19D-03 7.33D-04 + d= 0,ls=0.0,diis 3 -340.5581405037 -5.45D-04 7.50D-04 4.36D-05 74.8 + 4.21D-04 3.33D-05 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.5581861216 -4.56D-05 2.54D-04 2.35D-06 75.1 + 4.11D-04 6.55D-06 + d= 0,ls=0.0,diis 5 -340.5581924365 -6.31D-06 3.00D-05 4.42D-08 75.4 + 4.28D-05 5.16D-08 + d= 0,ls=0.0,diis 6 -340.5581925062 -6.96D-08 2.52D-06 3.98D-10 75.6 + 1.89D-06 1.19D-10 + + + Total DFT energy = -340.558192506168 + One electron energy = -471.188787594487 + Coulomb energy = 153.077336645129 + Exchange-Corr. energy = -22.446741556810 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005114 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.653380D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996761 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.474897D+00 Symmetry=ag + MO Center= -1.4D-11, -3.0D-12, 7.1D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041174 5 P s 1 0.297437 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.697058D+00 Symmetry=b1u + MO Center= -1.3D-24, -1.2D-24, -6.9D-12, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.994779 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.697058D+00 Symmetry=b3u + MO Center= 1.0D-11, 1.3D-22, 1.9D-24, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.994779 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.697057D+00 Symmetry=b2u + MO Center= 7.2D-23, 5.5D-12, 1.0D-24, r^2= 8.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.994779 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.834334D-01 Symmetry=ag + MO Center= -8.2D-26, 7.2D-26, 3.4D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.582061 5 P s 4 -0.475517 5 P s + 2 0.359519 5 P s + + Vector 7 Occ=1.000000D+00 E=-3.358559D-01 Symmetry=b1u + MO Center= -5.7D-25, -5.7D-25, -1.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.775449 5 P pz 13 -0.355331 5 P pz + 7 -0.274475 5 P pz + + Vector 8 Occ=1.000000D+00 E=-3.358461D-01 Symmetry=b3u + MO Center= 1.4D-11, 5.3D-21, 7.4D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.775477 5 P px 11 -0.355300 5 P px + 5 -0.274482 5 P px + + Vector 9 Occ=1.000000D+00 E=-3.358363D-01 Symmetry=b2u + MO Center= -4.7D-21, -1.3D-11, -6.5D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.775505 5 P py 12 -0.355268 5 P py + 6 -0.274489 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.155415D-01 Symmetry=b1u + MO Center= -2.2D-25, -2.2D-25, -1.0D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.241506 5 P pz 10 1.111242 5 P pz + 7 -0.273218 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.155689D-01 Symmetry=b3u + MO Center= -1.1D-11, -1.7D-21, -2.3D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.241515 5 P px 8 1.111222 5 P px + 5 -0.273211 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.155964D-01 Symmetry=b2u + MO Center= 1.5D-21, 1.0D-11, 2.1D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.241524 5 P py 9 1.111203 5 P py + 6 -0.273204 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.659109D-01 Symmetry=ag + MO Center= -8.2D-27, -2.0D-26, -3.0D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830875 5 P s 3 1.511491 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.318005D-01 Symmetry=ag + MO Center= -8.1D-27, 1.1D-28, -1.3D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.318010D-01 Symmetry=b2g + MO Center= 2.0D-40, 2.1D-43, -3.7D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.318041D-01 Symmetry=b3g + MO Center= -1.0D-43, -2.6D-40, 2.7D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.318072D-01 Symmetry=b1g + MO Center= -8.7D-37, -1.5D-36, 6.4D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.318078D-01 Symmetry=ag + MO Center= 2.1D-27, -8.7D-27, 6.0D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.316110D+00 Symmetry=ag + MO Center= 1.9D-26, 1.5D-26, -1.4D-28, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889258 5 P s 14 2.590003 5 P dxx + 17 2.590003 5 P dyy 19 2.590002 5 P dzz + 2 0.633311 5 P s 1 0.204392 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.652245D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996787 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.462455D+00 Symmetry=ag + MO Center= -7.6D-12, -8.1D-12, 6.9D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041679 5 P s 1 0.297525 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.680266D+00 Symmetry=b1u + MO Center= -6.9D-24, -6.9D-24, -6.7D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995446 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.680265D+00 Symmetry=b3u + MO Center= 6.9D-12, 1.4D-23, 7.1D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995446 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.680264D+00 Symmetry=b2u + MO Center= 1.7D-23, 8.2D-12, 8.5D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995446 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.195790D-01 Symmetry=ag + MO Center= 8.2D-27, -6.8D-27, -2.5D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.660023 5 P s 4 -0.467345 5 P s + 2 0.365466 5 P s + + Vector 7 Occ=0.000000D+00 E= 2.019005D-02 Symmetry=b1u + MO Center= -2.7D-24, -2.7D-24, -8.1D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.584061 5 P pz 13 -0.552850 5 P pz + 7 -0.225027 5 P pz + + Vector 8 Occ=0.000000D+00 E= 2.020586D-02 Symmetry=b3u + MO Center= 3.3D-12, 2.2D-22, 1.1D-22, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.584101 5 P px 11 -0.552812 5 P px + 5 -0.225037 5 P px + + Vector 9 Occ=0.000000D+00 E= 2.022167D-02 Symmetry=b2u + MO Center= -1.9D-22, -2.8D-12, -9.5D-23, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.584140 5 P py 12 -0.552775 5 P py + 6 -0.225047 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.775191D-01 Symmetry=b1u + MO Center= -2.3D-24, -2.3D-24, -1.5D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.222753 5 P pz 13 1.167029 5 P pz + 7 -0.313079 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.775442D-01 Symmetry=b3u + MO Center= -2.6D-12, -7.6D-23, -3.8D-23, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.222734 5 P px 11 1.167047 5 P px + 5 -0.313071 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.775693D-01 Symmetry=b2u + MO Center= 7.8D-23, 2.6D-12, 4.0D-23, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.222715 5 P py 12 1.167065 5 P py + 6 -0.313064 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.394678D-01 Symmetry=ag + MO Center= -1.7D-26, 1.4D-26, -2.2D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.832984 5 P s 3 1.523400 5 P s + + Vector 14 Occ=0.000000D+00 E= 8.769865D-01 Symmetry=ag + MO Center= 2.2D-28, -4.9D-29, 4.6D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707104 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.769873D-01 Symmetry=b2g + MO Center= -3.3D-40, -3.2D-42, 7.2D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.769924D-01 Symmetry=b3g + MO Center= 1.5D-41, 2.2D-39, 2.8D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.769975D-01 Symmetry=b1g + MO Center= -1.3D-38, 2.0D-38, -5.2D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.769983D-01 Symmetry=ag + MO Center= 1.3D-27, 5.4D-29, -1.6D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.383019D+00 Symmetry=ag + MO Center= 2.6D-26, 1.1D-26, 4.5D-29, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.877958 5 P s 14 2.590369 5 P dxx + 17 2.590370 5 P dyy 19 2.590368 5 P dzz + 2 0.629128 5 P s 1 0.203206 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.987 0.987 0.987 0.987 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.987 0.987 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.186316 -8.339562 -1.846754 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.186176 -8.339435 -1.846741 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.186457 -8.339689 -1.846768 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26213775 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.520 0.020 14.688 + 2 2 6 8 b3g -0.520 0.020 14.688 + 3 2 6 9 b2g -0.520 0.020 14.689 + 4 1 9 10 b3u -0.336 0.316 17.725 + 5 1 8 10 b2u -0.336 0.316 17.725 + 6 1 7 10 au -0.336 0.316 17.725 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.5 + 2 12 0 0.63E-01 0.26E-01 1.9 + 3 18 0 0.51E-01 0.62E-02 1.9 + 4 24 0 0.10E-01 0.13E-02 1.9 + 5 30 2 0.23E-02 0.68E-04 1.9 + 6 34 6 0.85E-04 0.11E-05 1.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.558192506168 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.284236989 a.u. 7.7345 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.93410 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16534 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06263 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11625 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10423 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10423 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97463 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.09691 + ---------------------------------------------------------------------------- + Root 2 b3g 0.284249913 a.u. 7.7348 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X -0.93410 Y 0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16535 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06263 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10423 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08511 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08510 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10424 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97463 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.09691 + ---------------------------------------------------------------------------- + Root 3 b2g 0.284262837 a.u. 7.7352 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.93409 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16535 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06262 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10423 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10424 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11626 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97463 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.09690 + ---------------------------------------------------------------------------- + Root 4 b2u 0.424156353 a.u. 11.5419 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.65522 + Transition Moments YY 0.00000 YZ -0.00018 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70808 + ---------------------------------------------------------------------------- + Root 5 au 0.424156392 a.u. 11.5419 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.95541 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.95481 YZ 0.00000 ZZ 1.91173 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81606 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40803 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40780 + ---------------------------------------------------------------------------- + Root 6 b3u 0.424165386 a.u. 11.5421 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00018 + Transition Moments YY 0.00000 YZ 1.65518 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70383 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70949 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.558192506168 + Excitation energy = 0.284236988587 + Excited state energy = -340.273955517581 + + + Task times cpu: 12.4s wall: 12.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 86.5 + Time prior to 1st pass: 86.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7463704075 -3.42D+02 1.78D-02 2.91D-02 86.7 + 5.17D-03 2.54D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.7668422503 -2.05D-02 3.08D-03 1.01D-03 86.8 + 3.16D-03 1.12D-03 + d= 0,ls=0.0,diis 3 -341.7677976241 -9.55D-04 1.33D-03 7.86D-05 87.0 + 1.62D-03 1.17D-04 + d= 0,ls=0.0,diis 4 -341.7679530087 -1.55D-04 2.27D-04 1.82D-06 87.2 + 3.90D-04 5.41D-06 + d= 0,ls=0.0,diis 5 -341.7679584909 -5.48D-06 2.95D-05 5.90D-08 87.3 + 2.82D-05 2.50D-08 + d= 0,ls=0.0,diis 6 -341.7679585355 -4.46D-08 2.76D-06 5.34D-10 87.5 + 6.09D-07 4.55D-11 + + + Total DFT energy = -341.767958535473 + One electron energy = -471.696982799188 + Coulomb energy = 153.652844411371 + Exchange-Corr. energy = -23.723820147656 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005647 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006588D+01 Symmetry=ag + MO Center= -5.9D-15, 2.1D-15, 1.6D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.586080D+00 Symmetry=ag + MO Center= -5.3D-12, 4.9D-12, -8.4D-14, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050928 5 P s 1 0.300779 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.489171D+00 Symmetry=b2u + MO Center= -3.7D-24, -4.6D-12, 1.9D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998535 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.489171D+00 Symmetry=b3u + MO Center= 5.0D-12, 4.0D-24, -2.1D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998535 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.489171D+00 Symmetry=b1u + MO Center= -4.2D-28, -4.0D-28, 8.0D-14, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998535 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.699782D-01 Symmetry=ag + MO Center= 8.2D-11, -6.6D-11, 1.7D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589590 5 P s 4 -0.449393 5 P s + 2 0.347555 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.219680D-01 Symmetry=b1u + MO Center= -4.0D-26, -4.2D-26, -1.7D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.794013 5 P pz 13 -0.334509 5 P pz + 7 -0.271267 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.219602D-01 Symmetry=b3u + MO Center= -7.4D-11, 1.9D-22, -1.9D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.794038 5 P px 11 -0.334480 5 P px + 5 -0.271273 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.219525D-01 Symmetry=b2u + MO Center= -1.6D-22, 6.1D-11, 1.6D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.794064 5 P py 12 -0.334451 5 P py + 6 -0.271279 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.262720D-01 Symmetry=b1u + MO Center= -3.4D-27, -3.6D-27, 4.4D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247280 5 P pz 10 1.098181 5 P pz + 7 -0.262509 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.262988D-01 Symmetry=b3u + MO Center= -7.4D-12, -5.4D-23, 5.4D-25, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.247288 5 P px 8 1.098162 5 P px + 5 -0.262503 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.263256D-01 Symmetry=b2u + MO Center= 3.8D-23, 5.0D-12, -3.8D-25, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247295 5 P py 9 1.098143 5 P py + 6 -0.262496 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.836320D-01 Symmetry=ag + MO Center= -4.3D-25, -2.9D-27, 2.2D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837465 5 P s 3 1.458178 5 P s + 14 -0.154656 5 P dxx 17 -0.154660 5 P dyy + 19 -0.154651 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.163077D-01 Symmetry=ag + MO Center= 6.3D-28, 1.6D-27, 3.6D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.163082D-01 Symmetry=b2g + MO Center= -1.1D-40, 1.6D-43, -2.0D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.163110D-01 Symmetry=b3g + MO Center= 2.0D-43, -1.1D-40, 1.5D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.163139D-01 Symmetry=b1g + MO Center= 8.1D-38, -7.7D-36, 8.6D-44, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.163144D-01 Symmetry=ag + MO Center= -1.9D-27, -5.0D-27, -2.4D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.554765D+00 Symmetry=ag + MO Center= 8.6D-26, -4.2D-27, -2.1D-28, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901209 5 P s 14 2.588625 5 P dxx + 17 2.588625 5 P dyy 19 2.588624 5 P dzz + 2 0.625326 5 P s 1 0.201847 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004404D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.564758D+00 Symmetry=ag + MO Center= -4.5D-12, 3.9D-12, -1.2D-13, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051028 5 P s 1 0.300585 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.449902D+00 Symmetry=b1u + MO Center= 2.9D-28, 2.9D-28, 1.2D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997889 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.449902D+00 Symmetry=b3u + MO Center= 3.8D-12, 8.3D-24, 8.9D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997889 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.449901D+00 Symmetry=b2u + MO Center= -7.9D-24, -3.6D-12, -8.6D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997889 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.283605D-01 Symmetry=ag + MO Center= -5.3D-27, 5.2D-27, 3.0D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.593433 5 P s 4 -0.484429 5 P s + 2 0.347557 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.748352D-02 Symmetry=b1u + MO Center= 1.8D-10, -2.0D-12, 8.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.649032 5 P pz 10 -0.479206 5 P pz + 7 0.193831 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.746562D-02 Symmetry=b3u + MO Center= 2.2D-12, 1.8D-22, 2.0D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.648997 5 P px 8 -0.479246 5 P px + 5 0.193841 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.744773D-02 Symmetry=b2u + MO Center= -1.8D-22, -2.2D-12, -2.3D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.648962 5 P py 9 -0.479286 5 P py + 6 0.193851 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.866609D-01 Symmetry=b1u + MO Center= -3.6D-10, 1.6D-12, 1.4D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.267593 5 P pz 13 1.116407 5 P pz + 7 -0.325907 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.866841D-01 Symmetry=b3u + MO Center= -1.5D-12, -5.9D-23, -9.1D-20, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.267578 5 P px 11 1.116427 5 P px + 5 -0.325901 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.867073D-01 Symmetry=b2u + MO Center= 7.3D-23, 1.8D-12, 4.3D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.267563 5 P py 12 1.116448 5 P py + 6 -0.325895 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.101962D-01 Symmetry=ag + MO Center= 1.6D-28, -5.1D-27, -1.5D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828477 5 P s 3 1.433403 5 P s + 14 -0.170811 5 P dxx 17 -0.170810 5 P dyy + 19 -0.170811 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.282035D-01 Symmetry=ag + MO Center= 1.0D-21, 4.2D-22, -2.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.282042D-01 Symmetry=b2g + MO Center= 1.8D-10, -1.3D-27, 8.4D-19, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.282084D-01 Symmetry=b3g + MO Center= 1.2D-40, 3.9D-13, 7.6D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.282127D-01 Symmetry=b1g + MO Center= -1.1D-25, 8.6D-28, -9.6D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.282134D-01 Symmetry=ag + MO Center= 6.3D-26, 5.3D-28, -2.0D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.575903D+00 Symmetry=ag + MO Center= -3.6D-25, -5.7D-27, 1.0D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906980 5 P s 14 2.587767 5 P dxx + 17 2.587768 5 P dyy 19 2.587766 5 P dzz + 2 0.624962 5 P s 1 0.202132 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.965 0.965 0.965 0.965 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.965 0.965 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.977305 -8.111368 -1.865937 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.977181 -8.111255 -1.865925 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.977430 -8.111481 -1.865949 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.628 -0.017 16.623 + 2 2 6 8 b3g -0.628 -0.017 16.623 + 3 2 6 9 b2g -0.628 -0.017 16.624 + 4 1 9 10 b3u -0.422 0.326 20.360 + 5 1 8 10 b2u -0.422 0.326 20.360 + 6 1 7 10 au -0.422 0.326 20.361 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.62E-01 0.32E-01 0.7 + 3 18 0 0.81E-01 0.53E-02 0.7 + 4 24 0 0.91E-02 0.25E-02 0.7 + 5 30 0 0.21E-02 0.50E-04 0.7 + 6 36 5 0.17E-03 0.10E-05 0.7 + 7 37 6 0.67E-04 0.33E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.767958535473 a.u. + = 3.7504 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.295280834 a.u. 8.0350 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.96174 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18208 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05820 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10965 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09831 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09831 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96335 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.18840 + ---------------------------------------------------------------------------- + Root 2 b3g 0.295293613 a.u. 8.0354 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.96174 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18209 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05819 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09831 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08027 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08027 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09832 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.96335 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.18839 + ---------------------------------------------------------------------------- + Root 3 b2g 0.295306392 a.u. 8.0357 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.96173 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18209 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05819 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09831 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09831 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10966 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.96335 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.18839 + ---------------------------------------------------------------------------- + Root 4 b2u 0.459736676 a.u. 12.5101 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.57929 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70526 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70711 + ---------------------------------------------------------------------------- + Root 5 au 0.459736697 a.u. 12.5101 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.91141 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.91077 YZ 0.00000 ZZ -1.82432 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81555 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40746 + ---------------------------------------------------------------------------- + Root 6 b3u 0.459746887 a.u. 12.5104 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.57926 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70433 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70803 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.767958535473 + Excitation energy = 0.295280834493 + Excited state energy = -341.472677700980 + + + Task times cpu: 5.6s wall: 5.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 92.1 + Time prior to 1st pass: 92.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -342.0478931875 -3.42D+02 1.81D-02 3.05D-02 92.3 + 5.40D-03 2.77D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -342.0692820351 -2.14D-02 3.16D-03 1.06D-03 92.4 + 3.20D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -342.0702729514 -9.91D-04 1.36D-03 8.25D-05 92.6 + 1.64D-03 1.21D-04 + d= 0,ls=0.0,diis 4 -342.0704345975 -1.62D-04 2.35D-04 1.93D-06 92.8 + 4.03D-04 5.75D-06 + d= 0,ls=0.0,diis 5 -342.0704404477 -5.85D-06 3.02D-05 6.18D-08 92.9 + 2.90D-05 2.63D-08 + d= 0,ls=0.0,diis 6 -342.0704404945 -4.68D-08 2.82D-06 5.59D-10 93.1 + 6.15D-07 4.75D-11 + + + Total DFT energy = -342.070440494521 + One electron energy = -471.736256136092 + Coulomb energy = 153.695567673090 + Exchange-Corr. energy = -24.029752031519 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005797 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.008454D+01 Symmetry=ag + MO Center= -5.8D-15, 1.5D-15, 2.1D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.604316D+00 Symmetry=ag + MO Center= -6.3D-12, 6.1D-12, -1.2D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050946 5 P s 1 0.300784 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.507458D+00 Symmetry=b2u + MO Center= -8.9D-24, -5.9D-12, 8.8D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998544 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.507458D+00 Symmetry=b3u + MO Center= 5.8D-12, 8.8D-24, -9.7D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998544 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.507458D+00 Symmetry=b1u + MO Center= -3.2D-28, -2.9D-28, 1.2D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998543 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.885268D-01 Symmetry=ag + MO Center= 2.9D-27, -2.7D-27, 4.0D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.590404 5 P s 4 -0.448000 5 P s + 2 0.347549 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.401684D-01 Symmetry=b1u + MO Center= -2.7D-28, -2.6D-28, 1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.796454 5 P pz 13 -0.331733 5 P pz + 7 -0.271833 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.401606D-01 Symmetry=b3u + MO Center= 1.6D-12, 7.9D-23, -9.0D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.796479 5 P px 11 -0.331704 5 P px + 5 -0.271839 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.401529D-01 Symmetry=b2u + MO Center= -7.7D-23, -1.6D-12, 7.6D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.796505 5 P py 12 -0.331675 5 P py + 6 -0.271845 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.101476D-01 Symmetry=b1u + MO Center= -1.8D-10, 8.8D-12, 1.3D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.248021 5 P pz 10 1.096411 5 P pz + 7 -0.261890 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.101745D-01 Symmetry=b3u + MO Center= -1.1D-12, -2.6D-23, -1.6D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.248029 5 P px 8 1.096393 5 P px + 5 -0.261884 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.102015D-01 Symmetry=b2u + MO Center= 2.6D-23, 1.4D-12, 4.6D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.248036 5 P py 9 1.096374 5 P py + 6 -0.261877 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.666114D-01 Symmetry=ag + MO Center= -2.9D-24, 9.0D-25, -1.3D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837805 5 P s 3 1.458079 5 P s + 14 -0.154483 5 P dxx 17 -0.154488 5 P dyy + 19 -0.154478 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.979061D-01 Symmetry=ag + MO Center= -3.9D-29, -2.4D-29, -1.5D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.979066D-01 Symmetry=b2g + MO Center= 1.8D-10, 4.1D-30, -2.1D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.979094D-01 Symmetry=b3g + MO Center= -1.9D-43, -8.8D-12, 1.1D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.979123D-01 Symmetry=b1g + MO Center= 5.8D-37, -9.7D-37, -1.7D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.979128D-01 Symmetry=ag + MO Center= 2.5D-28, 1.1D-28, -1.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.536719D+00 Symmetry=ag + MO Center= -3.3D-26, 1.1D-28, 2.6D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901150 5 P s 14 2.588632 5 P dxx + 17 2.588632 5 P dyy 19 2.588631 5 P dzz + 2 0.625316 5 P s 1 0.201839 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.006261D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.582864D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051062 5 P s 1 0.300595 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.467968D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997909 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.467967D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997909 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.467967D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997909 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.446205D-01 Symmetry=ag + MO Center= 8.4D-10, -7.2D-10, -1.9D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.595104 5 P s 4 -0.482803 5 P s + 2 0.347600 5 P s + + Vector 7 Occ=0.000000D+00 E=-3.257855D-02 Symmetry=b1u + MO Center= 2.3D-10, -3.7D-12, 2.7D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.644976 5 P pz 10 -0.483803 5 P pz + 7 0.194979 5 P pz + + Vector 8 Occ=0.000000D+00 E=-3.256074D-02 Symmetry=b3u + MO Center= -8.4D-10, 8.7D-21, 8.5D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.644941 5 P px 8 -0.483843 5 P px + 5 0.194990 5 P px + + Vector 9 Occ=0.000000D+00 E=-3.254293D-02 Symmetry=b2u + MO Center= -7.4D-21, 7.2D-10, -4.9D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.644906 5 P py 9 -0.483883 5 P py + 6 0.195000 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.722239D-01 Symmetry=b1u + MO Center= -4.6D-10, -4.8D-13, 1.8D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.265846 5 P pz 13 1.118755 5 P pz + 7 -0.325160 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.722473D-01 Symmetry=b3u + MO Center= 8.3D-13, -4.3D-23, 2.4D-19, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.265831 5 P px 11 1.118775 5 P px + 5 -0.325154 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.722706D-01 Symmetry=b2u + MO Center= -1.4D-22, 2.5D-12, -5.6D-22, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.265816 5 P py 12 1.118795 5 P py + 6 -0.325148 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.951382D-01 Symmetry=ag + MO Center= -3.2D-25, 1.5D-25, -1.8D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828909 5 P s 3 1.433896 5 P s + 14 -0.170355 5 P dxx 17 -0.170355 5 P dyy + 19 -0.170355 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.119472D-01 Symmetry=ag + MO Center= -1.0D-25, 2.5D-26, -2.9D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.119479D-01 Symmetry=b2g + MO Center= 2.3D-10, 1.9D-31, 6.0D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.119522D-01 Symmetry=b3g + MO Center= 1.3D-44, 4.1D-12, -1.5D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.119564D-01 Symmetry=b1g + MO Center= -1.8D-36, 2.8D-36, 1.1D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.119572D-01 Symmetry=ag + MO Center= -3.6D-26, 8.9D-27, -2.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.559113D+00 Symmetry=ag + MO Center= 2.1D-26, -9.4D-27, 1.8D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906689 5 P s 14 2.587796 5 P dxx + 17 2.587797 5 P dyy 19 2.587795 5 P dzz + 2 0.624898 5 P s 1 0.202103 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.966 0.966 0.966 0.966 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.966 0.966 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.948287 -8.084525 -1.863762 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.948164 -8.084414 -1.863750 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.948410 -8.084637 -1.863773 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.645 -0.033 16.655 + 2 2 6 8 b3g -0.645 -0.033 16.655 + 3 2 6 9 b2g -0.645 -0.033 16.655 + 4 1 9 10 b3u -0.440 0.310 20.417 + 5 1 8 10 b2u -0.440 0.310 20.417 + 6 1 7 10 au -0.440 0.310 20.417 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.62E-01 0.33E-01 0.7 + 3 18 0 0.80E-01 0.52E-02 0.7 + 4 24 0 0.93E-02 0.26E-02 0.7 + 5 30 0 0.21E-02 0.49E-04 0.7 + 6 36 5 0.18E-03 0.10E-05 0.7 + 7 37 6 0.69E-04 0.37E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -342.070440494521 a.u. + = 3.7504 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.294681796 a.u. 8.0187 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.95961 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18091 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05799 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11015 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09876 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09876 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96325 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.18815 + ---------------------------------------------------------------------------- + Root 2 b3g 0.294694505 a.u. 8.0190 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.95961 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18091 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05798 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09876 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08064 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08064 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09877 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.96325 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.18815 + ---------------------------------------------------------------------------- + Root 3 b2g 0.294707214 a.u. 8.0194 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.95960 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18092 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05798 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09876 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09876 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11016 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.96325 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.18814 + ---------------------------------------------------------------------------- + Root 4 b2u 0.461569536 a.u. 12.5600 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57304 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70527 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70708 + ---------------------------------------------------------------------------- + Root 5 au 0.461569557 a.u. 12.5600 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.90779 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.90714 YZ 0.00000 ZZ -1.81712 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81554 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40745 + ---------------------------------------------------------------------------- + Root 6 b3u 0.461579816 a.u. 12.5602 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.57301 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70437 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70798 + + Target root = 1 + Target symmetry = none + Ground state energy = -342.070440494521 + Excitation energy = 0.294681795572 + Excited state energy = -341.775758698949 + + + Task times cpu: 5.6s wall: 5.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 97.7 + Time prior to 1st pass: 97.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7496999698 -3.42D+02 1.79D-02 2.96D-02 97.9 + 5.14D-03 2.55D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.7705245360 -2.08D-02 3.13D-03 1.03D-03 98.1 + 3.24D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -341.7715185241 -9.94D-04 1.35D-03 8.05D-05 98.3 + 1.65D-03 1.20D-04 + d= 0,ls=0.0,diis 4 -341.7716773670 -1.59D-04 2.23D-04 1.80D-06 98.4 + 3.82D-04 5.20D-06 + d= 0,ls=0.0,diis 5 -341.7716825782 -5.21D-06 2.88D-05 5.68D-08 98.6 + 2.68D-05 2.28D-08 + d= 0,ls=0.0,diis 6 -341.7716826198 -4.16D-08 2.69D-06 5.12D-10 98.8 + 5.82D-07 4.27D-11 + + + Total DFT energy = -341.771682619752 + One electron energy = -471.706560912064 + Coulomb energy = 153.663396913864 + Exchange-Corr. energy = -23.728518621552 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005734 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006500D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996937 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.585534D+00 Symmetry=ag + MO Center= 9.4D-13, -4.5D-13, -1.7D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050901 5 P s 1 0.300771 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.488679D+00 Symmetry=b2u + MO Center= 5.0D-25, 5.5D-13, -5.5D-28, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998514 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.488679D+00 Symmetry=b3u + MO Center= -1.2D-12, -1.1D-24, 1.0D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998514 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.488679D+00 Symmetry=b1u + MO Center= -1.5D-28, -1.6D-28, 1.7D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998514 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.717295D-01 Symmetry=ag + MO Center= 2.6D-10, -2.2D-10, -4.9D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589594 5 P s 4 -0.448601 5 P s + 2 0.347551 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.235234D-01 Symmetry=b1u + MO Center= 3.4D-11, -9.2D-12, 1.7D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.795157 5 P pz 13 -0.333209 5 P pz + 7 -0.271585 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.235157D-01 Symmetry=b3u + MO Center= -2.5D-10, 1.0D-21, -5.2D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.795182 5 P px 11 -0.333180 5 P px + 5 -0.271591 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.235080D-01 Symmetry=b2u + MO Center= -8.6D-22, 2.1D-10, 2.5D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.795208 5 P py 12 -0.333150 5 P py + 6 -0.271597 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.254902D-01 Symmetry=b1u + MO Center= -7.1D-11, -3.6D-12, -2.4D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247628 5 P pz 10 1.097352 5 P pz + 7 -0.262259 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.255170D-01 Symmetry=b3u + MO Center= -7.9D-12, -1.0D-22, -1.1D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.247636 5 P px 8 1.097334 5 P px + 5 -0.262253 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.255439D-01 Symmetry=b2u + MO Center= 6.1D-23, 4.8D-12, 7.9D-23, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247643 5 P py 9 1.097315 5 P py + 6 -0.262247 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.827299D-01 Symmetry=ag + MO Center= -5.0D-25, 2.2D-26, 2.4D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837659 5 P s 3 1.457750 5 P s + 14 -0.154721 5 P dxx 17 -0.154725 5 P dyy + 19 -0.154716 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.145010D-01 Symmetry=ag + MO Center= -2.4D-27, 5.7D-27, 2.6D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.145015D-01 Symmetry=b2g + MO Center= 3.7D-11, -1.1D-31, -1.1D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.145044D-01 Symmetry=b3g + MO Center= -1.4D-43, 1.3D-11, -3.7D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.145072D-01 Symmetry=b1g + MO Center= -4.4D-37, 8.0D-37, -8.6D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.145077D-01 Symmetry=ag + MO Center= -5.0D-27, -2.2D-28, 1.9D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.553882D+00 Symmetry=ag + MO Center= -2.8D-26, -1.4D-26, 2.6D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901317 5 P s 14 2.588618 5 P dxx + 17 2.588619 5 P dyy 19 2.588617 5 P dzz + 2 0.625384 5 P s 1 0.201864 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004289D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.563671D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051046 5 P s 1 0.300591 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.448789D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997911 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.448788D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997911 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.448787D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997911 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.254299D-01 Symmetry=ag + MO Center= 4.4D-10, -3.8D-10, 8.3D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591819 5 P s 4 -0.487259 5 P s + 2 0.347517 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.609984D-02 Symmetry=b1u + MO Center= 2.0D-10, -1.4D-11, -1.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.653560 5 P pz 10 -0.474056 5 P pz + 7 0.192471 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.608181D-02 Symmetry=b3u + MO Center= -4.4D-10, 2.7D-21, -1.4D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.653525 5 P px 8 -0.474096 5 P px + 5 0.192482 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.606378D-02 Symmetry=b2u + MO Center= -2.3D-21, 3.8D-10, 1.1D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.653489 5 P py 9 -0.474136 5 P py + 6 0.192492 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.879616D-01 Symmetry=b1u + MO Center= -2.2D-27, -2.2D-27, -4.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.269529 5 P pz 13 1.113762 5 P pz + 7 -0.326646 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.879848D-01 Symmetry=b3u + MO Center= 2.8D-12, -8.9D-23, 4.4D-24, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.269514 5 P px 11 1.113783 5 P px + 5 -0.326640 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.880079D-01 Symmetry=b2u + MO Center= 1.6D-23, -4.9D-13, -4.0D-25, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.269499 5 P py 12 1.113803 5 P py + 6 -0.326633 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.112261D-01 Symmetry=ag + MO Center= 1.9D-25, -8.0D-26, 5.3D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827722 5 P s 3 1.433647 5 P s + 14 -0.171119 5 P dxx 17 -0.171119 5 P dyy + 19 -0.171119 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.314154D-01 Symmetry=ag + MO Center= 1.7D-26, -3.0D-27, 1.1D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.314161D-01 Symmetry=b2g + MO Center= -2.0D-10, -1.3D-30, 7.2D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.314203D-01 Symmetry=b3g + MO Center= -1.5D-45, 1.4D-11, -5.2D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.314246D-01 Symmetry=b1g + MO Center= -1.8D-37, -4.6D-38, 4.1D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.314253D-01 Symmetry=ag + MO Center= 2.2D-27, 1.1D-26, 7.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.578182D+00 Symmetry=ag + MO Center= -1.9D-25, 3.9D-27, -1.2D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907081 5 P s 14 2.587748 5 P dxx + 17 2.587749 5 P dyy 19 2.587747 5 P dzz + 2 0.624921 5 P s 1 0.202129 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.964 0.964 0.964 0.964 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.964 0.964 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.968248 -8.098634 -1.869614 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.968124 -8.098522 -1.869602 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.968372 -8.098746 -1.869626 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.625 -0.016 16.581 + 2 2 6 8 b3g -0.625 -0.016 16.581 + 3 2 6 9 b2g -0.625 -0.016 16.582 + 4 1 9 10 b3u -0.424 0.325 20.381 + 5 1 8 10 b2u -0.424 0.325 20.381 + 6 1 7 10 au -0.424 0.325 20.382 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.62E-01 0.33E-01 0.7 + 3 18 0 0.81E-01 0.54E-02 0.7 + 4 24 0 0.90E-02 0.25E-02 0.7 + 5 30 0 0.21E-02 0.49E-04 0.7 + 6 36 5 0.17E-03 0.98E-06 0.7 + 7 37 6 0.66E-04 0.33E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.771682619752 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296554614 a.u. 8.0697 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.96475 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18401 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05868 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10986 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09850 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09850 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96258 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.19141 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296567498 a.u. 8.0700 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.96475 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18402 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05868 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09850 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08043 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08042 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09850 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.96258 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.19141 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296580380 a.u. 8.0704 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.96474 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18402 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05868 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09850 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09850 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10987 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.96258 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.19141 + ---------------------------------------------------------------------------- + Root 4 b2u 0.460551531 a.u. 12.5323 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57632 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70710 + ---------------------------------------------------------------------------- + Root 5 au 0.460551552 a.u. 12.5323 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.90970 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.90905 YZ 0.00000 ZZ -1.82089 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81554 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40746 + ---------------------------------------------------------------------------- + Root 6 b3u 0.460561763 a.u. 12.5325 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.57629 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70432 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70802 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.771682619752 + Excitation energy = 0.296554614350 + Excited state energy = -341.475128005402 + + + Task times cpu: 5.9s wall: 5.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 103.6 + Time prior to 1st pass: 103.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7498607252 -3.42D+02 1.79D-02 2.96D-02 103.8 + 5.14D-03 2.55D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.7706989900 -2.08D-02 3.13D-03 1.03D-03 103.9 + 3.25D-03 1.16D-03 + d= 0,ls=0.0,diis 3 -341.7716944252 -9.95D-04 1.35D-03 8.05D-05 104.1 + 1.65D-03 1.20D-04 + d= 0,ls=0.0,diis 4 -341.7718532960 -1.59D-04 2.23D-04 1.79D-06 104.3 + 3.81D-04 5.18D-06 + d= 0,ls=0.0,diis 5 -341.7718584862 -5.19D-06 2.87D-05 5.66D-08 104.5 + 2.67D-05 2.27D-08 + d= 0,ls=0.0,diis 6 -341.7718585276 -4.14D-08 2.69D-06 5.11D-10 104.7 + 5.81D-07 4.26D-11 + + + Total DFT energy = -341.771858527580 + One electron energy = -471.706880798541 + Coulomb energy = 153.663751062386 + Exchange-Corr. energy = -23.728728791425 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005737 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006497D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996937 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.585515D+00 Symmetry=ag + MO Center= -9.5D-12, 8.8D-12, -1.5D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050900 5 P s 1 0.300770 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.488662D+00 Symmetry=b2u + MO Center= -7.3D-24, -8.6D-12, 5.2D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998513 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.488662D+00 Symmetry=b3u + MO Center= 9.1D-12, 7.7D-24, -5.7D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998513 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.488661D+00 Symmetry=b1u + MO Center= -9.2D-28, -9.0D-28, 1.5D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998513 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.718078D-01 Symmetry=ag + MO Center= -4.3D-11, 4.8D-11, -1.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589586 5 P s 4 -0.448575 5 P s + 2 0.347551 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.235953D-01 Symmetry=b1u + MO Center= -1.7D-11, 3.6D-11, 7.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.795198 5 P pz 13 -0.333161 5 P pz + 7 -0.271597 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.235876D-01 Symmetry=b3u + MO Center= 5.7D-11, -1.3D-22, -1.6D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.795224 5 P px 11 -0.333132 5 P px + 5 -0.271603 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.235799D-01 Symmetry=b2u + MO Center= 1.6D-22, -5.8D-11, 4.5D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.795250 5 P py 12 -0.333103 5 P py + 6 -0.271609 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.254509D-01 Symmetry=b1u + MO Center= -7.8D-30, -8.3D-27, 9.4D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247640 5 P pz 10 1.097322 5 P pz + 7 -0.262251 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.254778D-01 Symmetry=b3u + MO Center= -1.3D-11, -1.3D-22, 1.9D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.247648 5 P px 8 1.097303 5 P px + 5 -0.262244 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.255046D-01 Symmetry=b2u + MO Center= 9.6D-23, 9.3D-12, -1.6D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247656 5 P py 9 1.097285 5 P py + 6 -0.262238 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.826834D-01 Symmetry=ag + MO Center= -1.4D-24, -1.1D-26, 7.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837665 5 P s 3 1.457731 5 P s + 14 -0.154725 5 P dxx 17 -0.154730 5 P dyy + 19 -0.154721 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.144203D-01 Symmetry=ag + MO Center= 3.3D-27, -4.0D-27, 8.5D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.144207D-01 Symmetry=b2g + MO Center= 1.7D-11, 1.8D-32, 1.4D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.144236D-01 Symmetry=b3g + MO Center= 2.3D-43, -3.6D-11, -3.1D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.144265D-01 Symmetry=b1g + MO Center= -1.6D-37, -3.0D-36, 5.8D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.144270D-01 Symmetry=ag + MO Center= -4.8D-27, -5.3D-27, 6.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.553841D+00 Symmetry=ag + MO Center= -1.9D-26, -9.6D-27, 2.8D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901323 5 P s 14 2.588618 5 P dxx + 17 2.588618 5 P dyy 19 2.588617 5 P dzz + 2 0.625387 5 P s 1 0.201865 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004285D+01 Symmetry=ag + MO Center= -8.0D-15, 4.3D-15, 1.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.563635D+00 Symmetry=ag + MO Center= -6.4D-12, 6.0D-12, -1.6D-13, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051047 5 P s 1 0.300592 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.448752D+00 Symmetry=b1u + MO Center= 4.6D-29, 4.4D-29, 1.6D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997912 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.448751D+00 Symmetry=b3u + MO Center= 5.6D-12, 1.3D-23, 4.2D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997912 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.448750D+00 Symmetry=b2u + MO Center= -1.3D-23, -5.6D-12, -4.0D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997912 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.253028D-01 Symmetry=ag + MO Center= 8.4D-10, -7.3D-10, 4.9D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591763 5 P s 4 -0.487375 5 P s + 2 0.347516 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.604101D-02 Symmetry=b1u + MO Center= 1.7D-10, 5.3D-12, -8.5D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.653770 5 P pz 10 -0.473815 5 P pz + 7 0.192408 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.602297D-02 Symmetry=b3u + MO Center= -8.3D-10, 7.5D-21, -1.0D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.653735 5 P px 8 -0.473855 5 P px + 5 0.192418 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.600493D-02 Symmetry=b2u + MO Center= -6.6D-21, 7.2D-10, 5.6D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.653700 5 P py 9 -0.473896 5 P py + 6 0.192429 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.880085D-01 Symmetry=b1u + MO Center= -3.8D-10, 1.1D-11, 5.7D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.269618 5 P pz 13 1.113638 5 P pz + 7 -0.326680 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.880316D-01 Symmetry=b3u + MO Center= -7.4D-12, 2.1D-22, -4.3D-19, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.269603 5 P px 11 1.113659 5 P px + 5 -0.326674 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.880548D-01 Symmetry=b2u + MO Center= -2.9D-22, 9.9D-12, 1.2D-20, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.269588 5 P py 12 1.113680 5 P py + 6 -0.326668 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.112640D-01 Symmetry=ag + MO Center= -1.2D-25, 4.4D-25, 1.6D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827691 5 P s 3 1.433661 5 P s + 14 -0.171130 5 P dxx 17 -0.171130 5 P dyy + 19 -0.171130 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.315551D-01 Symmetry=ag + MO Center= -9.3D-26, 2.0D-26, 1.1D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.315558D-01 Symmetry=b2g + MO Center= 2.0D-10, 3.5D-30, -8.0D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.315600D-01 Symmetry=b3g + MO Center= -1.1D-46, -1.6D-11, -5.8D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.315643D-01 Symmetry=b1g + MO Center= 7.1D-37, 2.5D-36, 8.1D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.315650D-01 Symmetry=ag + MO Center= -2.3D-26, 2.0D-26, 8.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.578275D+00 Symmetry=ag + MO Center= 4.5D-27, 4.7D-27, 2.9D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907083 5 P s 14 2.587747 5 P dxx + 17 2.587748 5 P dyy 19 2.587747 5 P dzz + 2 0.624918 5 P s 1 0.202128 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.964 0.964 0.964 0.964 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.964 0.964 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.967939 -8.098174 -1.869765 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.967816 -8.098062 -1.869753 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.968063 -8.098286 -1.869777 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.625 -0.016 16.579 + 2 2 6 8 b3g -0.625 -0.016 16.579 + 3 2 6 9 b2g -0.625 -0.016 16.580 + 4 1 9 10 b3u -0.424 0.325 20.382 + 5 1 8 10 b2u -0.424 0.325 20.382 + 6 1 7 10 au -0.424 0.325 20.383 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.62E-01 0.33E-01 0.7 + 3 18 0 0.81E-01 0.54E-02 0.7 + 4 24 0 0.90E-02 0.25E-02 0.7 + 5 30 0 0.21E-02 0.49E-04 0.7 + 6 36 5 0.17E-03 0.98E-06 0.7 + 7 37 6 0.66E-04 0.33E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.771858527580 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296630689 a.u. 8.0717 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.96490 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18412 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05871 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.10987 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.09851 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.09851 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.96253 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.19161 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296643576 a.u. 8.0721 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.96489 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18412 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05871 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09851 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08043 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08043 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09851 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.96253 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.19161 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296656463 a.u. 8.0724 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.96489 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18413 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05871 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09851 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09851 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.10988 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.96253 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.19160 + ---------------------------------------------------------------------------- + Root 4 b2u 0.460588788 a.u. 12.5333 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57622 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70710 + ---------------------------------------------------------------------------- + Root 5 au 0.460588809 a.u. 12.5333 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.90964 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.90899 YZ 0.00000 ZZ 1.82077 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81554 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40745 + ---------------------------------------------------------------------------- + Root 6 b3u 0.460599021 a.u. 12.5335 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.57618 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70432 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70802 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.771858527580 + Excitation energy = 0.296630689382 + Excited state energy = -341.475227838199 + + + Task times cpu: 5.9s wall: 5.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 109.4 + Time prior to 1st pass: 109.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7507861877 -3.42D+02 1.79D-02 2.97D-02 109.6 + 5.13D-03 2.55D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.7716853366 -2.09D-02 3.14D-03 1.04D-03 109.8 + 3.26D-03 1.16D-03 + d= 0,ls=0.0,diis 3 -341.7726871153 -1.00D-03 1.35D-03 8.06D-05 110.0 + 1.65D-03 1.20D-04 + d= 0,ls=0.0,diis 4 -341.7728453506 -1.58D-04 2.19D-04 1.75D-06 110.2 + 3.75D-04 5.03D-06 + d= 0,ls=0.0,diis 5 -341.7728503609 -5.01D-06 2.83D-05 5.50D-08 110.3 + 2.62D-05 2.18D-08 + d= 0,ls=0.0,diis 6 -341.7728504009 -3.99D-08 2.66D-06 4.99D-10 110.5 + 5.74D-07 4.13D-11 + + + Total DFT energy = -341.772850400852 + One electron energy = -471.707937806565 + Coulomb energy = 153.664934604600 + Exchange-Corr. energy = -23.729847198886 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005752 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006486D+01 Symmetry=ag + MO Center= -7.7D-15, 4.0D-15, 1.5D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996937 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.585459D+00 Symmetry=ag + MO Center= -8.3D-12, 7.6D-12, -5.7D-14, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050894 5 P s 1 0.300768 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.488613D+00 Symmetry=b2u + MO Center= -6.8D-24, -7.4D-12, -2.3D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998509 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.488612D+00 Symmetry=b3u + MO Center= 8.0D-12, 7.3D-24, 2.5D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998509 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.488612D+00 Symmetry=b1u + MO Center= 9.5D-29, 9.8D-29, 5.4D-14, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998509 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.722216D-01 Symmetry=ag + MO Center= 8.3D-27, -7.9D-27, 6.4D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589512 5 P s 4 -0.448490 5 P s + 2 0.347547 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.239873D-01 Symmetry=b1u + MO Center= -6.5D-29, -6.4D-29, 8.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.795369 5 P pz 13 -0.332967 5 P pz + 7 -0.271647 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.239796D-01 Symmetry=b3u + MO Center= 1.1D-12, 3.1D-23, 1.0D-25, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.795395 5 P px 11 -0.332938 5 P px + 5 -0.271653 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.239719D-01 Symmetry=b2u + MO Center= -2.9D-23, -1.0D-12, -9.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.795421 5 P py 12 -0.332909 5 P py + 6 -0.271659 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.252178D-01 Symmetry=b1u + MO Center= -9.2D-11, 1.5D-11, 1.8D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247692 5 P pz 10 1.097198 5 P pz + 7 -0.262215 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.252447D-01 Symmetry=b3u + MO Center= -7.2D-13, -9.3D-24, -1.3D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.247700 5 P px 8 1.097179 5 P px + 5 -0.262209 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.252715D-01 Symmetry=b2u + MO Center= 9.7D-24, 8.0D-13, 1.1D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247708 5 P py 9 1.097161 5 P py + 6 -0.262202 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.824009D-01 Symmetry=ag + MO Center= -2.9D-24, 1.9D-26, -1.7D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837686 5 P s 3 1.457633 5 P s + 14 -0.154755 5 P dxx 17 -0.154760 5 P dyy + 19 -0.154751 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.139942D-01 Symmetry=ag + MO Center= -2.0D-28, -1.5D-28, -2.3D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.139947D-01 Symmetry=b2g + MO Center= 9.2D-11, 1.7D-30, -1.4D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.139976D-01 Symmetry=b3g + MO Center= 1.5D-46, -1.5D-11, 2.2D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.140004D-01 Symmetry=b1g + MO Center= 2.9D-37, 4.0D-36, -1.6D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.140009D-01 Symmetry=ag + MO Center= -4.5D-28, -5.8D-28, -1.6D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.553603D+00 Symmetry=ag + MO Center= -1.7D-26, 1.4D-27, 2.0D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901355 5 P s 14 2.588615 5 P dxx + 17 2.588616 5 P dyy 19 2.588615 5 P dzz + 2 0.625400 5 P s 1 0.201869 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004272D+01 Symmetry=ag + MO Center= -6.7D-15, 3.0D-15, 1.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.563507D+00 Symmetry=ag + MO Center= -5.5D-12, 5.1D-12, -9.7D-14, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051052 5 P s 1 0.300593 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.448623D+00 Symmetry=b1u + MO Center= -1.2D-28, -1.1D-28, 9.7D-14, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997917 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.448622D+00 Symmetry=b3u + MO Center= 4.6D-12, 1.1D-23, -2.3D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997917 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.448621D+00 Symmetry=b2u + MO Center= -1.1D-23, -4.6D-12, 1.8D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997917 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.246594D-01 Symmetry=ag + MO Center= 7.9D-10, -6.8D-10, -2.8D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591523 5 P s 4 -0.487966 5 P s + 2 0.347516 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.588299D-02 Symmetry=b1u + MO Center= 1.9D-10, 3.2D-12, 4.2D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.655535 5 P pz 10 -0.471803 5 P pz + 7 0.191881 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.586489D-02 Symmetry=b3u + MO Center= -7.8D-10, 7.0D-21, -4.0D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.655499 5 P px 8 -0.471843 5 P px + 5 0.191892 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.584679D-02 Symmetry=b2u + MO Center= -6.0D-21, 6.7D-10, 2.3D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.655464 5 P py 9 -0.471883 5 P py + 6 0.191902 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.878242D-01 Symmetry=b1u + MO Center= -4.0D-10, 7.5D-12, 1.6D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.270368 5 P pz 13 1.112601 5 P pz + 7 -0.326973 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.878473D-01 Symmetry=b3u + MO Center= -6.0D-12, 1.4D-22, -2.5D-19, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.270353 5 P px 11 1.112622 5 P px + 5 -0.326967 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.878705D-01 Symmetry=b2u + MO Center= -2.0D-22, 8.1D-12, 4.8D-21, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.270338 5 P py 12 1.112643 5 P py + 6 -0.326961 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.113666D-01 Symmetry=ag + MO Center= 3.8D-25, 1.3D-25, -1.7D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827533 5 P s 3 1.433755 5 P s + 14 -0.171175 5 P dxx 17 -0.171175 5 P dyy + 19 -0.171176 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.322637D-01 Symmetry=ag + MO Center= -4.2D-26, 1.3D-26, -3.8D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258818 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.322644D-01 Symmetry=b2g + MO Center= 2.1D-10, 2.6D-30, 4.6D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.322687D-01 Symmetry=b3g + MO Center= -2.8D-45, -1.1D-11, 1.8D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.322729D-01 Symmetry=b1g + MO Center= 3.7D-36, -1.8D-36, 7.8D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.322736D-01 Symmetry=ag + MO Center= 4.3D-26, 8.1D-27, -2.7D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.578726D+00 Symmetry=ag + MO Center= -8.6D-27, 1.9D-26, -1.8D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907084 5 P s 14 2.587745 5 P dxx + 17 2.587745 5 P dyy 19 2.587744 5 P dzz + 2 0.624903 5 P s 1 0.202126 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.963 0.963 0.963 0.963 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.963 0.963 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.966847 -8.096316 -1.870531 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.966723 -8.096205 -1.870519 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.966971 -8.096428 -1.870543 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.625 -0.016 16.566 + 2 2 6 8 b3g -0.625 -0.016 16.566 + 3 2 6 9 b2g -0.625 -0.016 16.567 + 4 1 9 10 b3u -0.424 0.325 20.386 + 5 1 8 10 b2u -0.424 0.325 20.387 + 6 1 7 10 au -0.424 0.325 20.387 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.62E-01 0.33E-01 0.7 + 3 18 0 0.81E-01 0.54E-02 0.7 + 4 24 0 0.89E-02 0.25E-02 0.7 + 5 30 0 0.21E-02 0.48E-04 0.7 + 6 36 5 0.17E-03 0.96E-06 0.7 + 7 37 6 0.66E-04 0.32E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.772850400852 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.297142406 a.u. 8.0857 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.96582 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18479 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05894 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10993 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09856 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09857 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96209 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.19346 + ---------------------------------------------------------------------------- + Root 2 b3g 0.297155310 a.u. 8.0860 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.96581 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18479 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05894 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09856 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08048 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08048 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09857 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.96209 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.19345 + ---------------------------------------------------------------------------- + Root 3 b2g 0.297168214 a.u. 8.0864 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.96581 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18480 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05894 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09856 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09857 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10994 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.96209 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.19345 + ---------------------------------------------------------------------------- + Root 4 b2u 0.460792196 a.u. 12.5388 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57578 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70710 + ---------------------------------------------------------------------------- + Root 5 au 0.460792217 a.u. 12.5388 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.90938 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.90874 YZ 0.00000 ZZ 1.82026 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81554 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40745 + ---------------------------------------------------------------------------- + Root 6 b3u 0.460802430 a.u. 12.5391 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.57574 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70432 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70803 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.772850400852 + Excitation energy = 0.297142405725 + Excited state energy = -341.475707995126 + + + Task times cpu: 5.7s wall: 5.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 115.2 + Time prior to 1st pass: 115.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7500431206 -3.42D+02 1.79D-02 2.97D-02 115.4 + 5.14D-03 2.55D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.7708997485 -2.09D-02 3.13D-03 1.04D-03 115.5 + 3.25D-03 1.16D-03 + d= 0,ls=0.0,diis 3 -341.7718972674 -9.98D-04 1.35D-03 8.06D-05 115.7 + 1.65D-03 1.20D-04 + d= 0,ls=0.0,diis 4 -341.7720562436 -1.59D-04 2.22D-04 1.79D-06 115.9 + 3.81D-04 5.16D-06 + d= 0,ls=0.0,diis 5 -341.7720614095 -5.17D-06 2.87D-05 5.64D-08 116.1 + 2.66D-05 2.25D-08 + d= 0,ls=0.0,diis 6 -341.7720614507 -4.12D-08 2.69D-06 5.09D-10 116.2 + 5.79D-07 4.24D-11 + + + Total DFT energy = -341.772061450663 + One electron energy = -471.707323820197 + Coulomb energy = 153.664241017333 + Exchange-Corr. energy = -23.728978647798 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005742 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006492D+01 Symmetry=ag + MO Center= -1.4D-15, -1.7D-15, 1.5D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996937 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.585488D+00 Symmetry=ag + MO Center= -4.8D-13, 7.9D-13, -1.6D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050898 5 P s 1 0.300770 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.488636D+00 Symmetry=b2u + MO Center= -6.0D-25, -6.6D-13, -7.3D-29, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998512 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.488636D+00 Symmetry=b3u + MO Center= 2.3D-13, 2.1D-25, 1.0D-28, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998512 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.488635D+00 Symmetry=b1u + MO Center= -3.9D-29, -2.7D-29, 1.6D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998512 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.718993D-01 Symmetry=ag + MO Center= 2.3D-10, -1.9D-10, -4.9D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589582 5 P s 4 -0.448538 5 P s + 2 0.347550 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.236775D-01 Symmetry=b1u + MO Center= 7.0D-28, 7.0D-28, 8.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.795256 5 P pz 13 -0.333096 5 P pz + 7 -0.271614 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.236697D-01 Symmetry=b3u + MO Center= -2.2D-10, 9.0D-22, -2.7D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.795282 5 P px 11 -0.333067 5 P px + 5 -0.271619 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.236620D-01 Symmetry=b2u + MO Center= -7.8D-22, 1.9D-10, 2.4D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.795307 5 P py 12 -0.333037 5 P py + 6 -0.271625 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.254106D-01 Symmetry=b1u + MO Center= -1.7D-26, -1.7D-26, 4.2D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247658 5 P pz 10 1.097280 5 P pz + 7 -0.262238 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.254374D-01 Symmetry=b3u + MO Center= -7.2D-12, -9.2D-23, 2.6D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.247666 5 P px 8 1.097262 5 P px + 5 -0.262232 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.254643D-01 Symmetry=b2u + MO Center= 5.4D-23, 4.3D-12, -1.4D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247674 5 P py 9 1.097243 5 P py + 6 -0.262225 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.826352D-01 Symmetry=ag + MO Center= -1.2D-27, -5.2D-27, 1.6D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837674 5 P s 3 1.457708 5 P s + 14 -0.154729 5 P dxx 17 -0.154734 5 P dyy + 19 -0.154725 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.143257D-01 Symmetry=ag + MO Center= 8.7D-27, -1.3D-27, -3.3D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.143262D-01 Symmetry=b2g + MO Center= -1.3D-41, -4.4D-44, 3.4D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.143291D-01 Symmetry=b3g + MO Center= -1.0D-44, -3.2D-43, -5.7D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.143320D-01 Symmetry=b1g + MO Center= 5.9D-38, 6.9D-40, 2.4D-51, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.143325D-01 Symmetry=ag + MO Center= 9.4D-27, -1.3D-28, -2.4D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.553794D+00 Symmetry=ag + MO Center= 4.9D-26, 1.2D-26, 1.8D-28, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901329 5 P s 14 2.588617 5 P dxx + 17 2.588618 5 P dyy 19 2.588617 5 P dzz + 2 0.625390 5 P s 1 0.201866 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004280D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.563587D+00 Symmetry=ag + MO Center= -8.1D-14, 3.7D-13, -1.7D-13, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051048 5 P s 1 0.300592 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.448704D+00 Symmetry=b1u + MO Center= -9.8D-28, -1.0D-27, 1.7D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997913 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.448703D+00 Symmetry=b3u + MO Center= -6.6D-13, -1.6D-24, 3.8D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997913 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.448702D+00 Symmetry=b2u + MO Center= -1.1D-25, -4.7D-14, 2.8D-28, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997913 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.251518D-01 Symmetry=ag + MO Center= 4.8D-10, -4.2D-10, 3.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591674 5 P s 4 -0.487534 5 P s + 2 0.347514 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.602453D-02 Symmetry=b1u + MO Center= 2.0D-10, -1.1D-11, -7.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.654259 5 P pz 10 -0.473258 5 P pz + 7 0.192263 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.600647D-02 Symmetry=b3u + MO Center= -4.8D-10, 3.3D-21, -6.0D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.654224 5 P px 8 -0.473298 5 P px + 5 0.192273 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.598842D-02 Symmetry=b2u + MO Center= -2.9D-21, 4.1D-10, 4.3D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.654189 5 P py 9 -0.473338 5 P py + 6 0.192283 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.879221D-01 Symmetry=b1u + MO Center= 1.2D-25, -5.8D-27, -4.6D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.269826 5 P pz 13 1.113351 5 P pz + 7 -0.326762 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.879452D-01 Symmetry=b3u + MO Center= 8.1D-13, -1.4D-22, 1.3D-23, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.269811 5 P px 11 1.113372 5 P px + 5 -0.326756 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.879684D-01 Symmetry=b2u + MO Center= 8.6D-23, 1.9D-12, -7.7D-25, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.269796 5 P py 12 1.113393 5 P py + 6 -0.326750 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.112936D-01 Symmetry=ag + MO Center= 1.0D-25, -8.4D-26, 3.0D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827648 5 P s 3 1.433681 5 P s + 14 -0.171145 5 P dxx 17 -0.171144 5 P dyy + 19 -0.171145 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.317214D-01 Symmetry=ag + MO Center= -5.0D-27, -1.1D-27, 9.2D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.317221D-01 Symmetry=b2g + MO Center= -2.0D-10, -1.0D-30, -2.9D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.317263D-01 Symmetry=b3g + MO Center= -1.2D-44, 1.1D-11, 1.6D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.317306D-01 Symmetry=b1g + MO Center= -6.9D-26, -1.4D-26, 2.3D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.317313D-01 Symmetry=ag + MO Center= -7.6D-26, 1.1D-26, 6.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.578390D+00 Symmetry=ag + MO Center= 1.1D-26, 9.8D-27, -9.8D-16, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907087 5 P s 14 2.587746 5 P dxx + 17 2.587747 5 P dyy 19 2.587746 5 P dzz + 2 0.624916 5 P s 1 0.202128 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.964 0.964 0.964 0.964 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.964 0.964 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.967507 -8.097536 -1.869971 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.967383 -8.097424 -1.869960 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.967631 -8.097648 -1.869983 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.625 -0.016 16.575 + 2 2 6 8 b3g -0.625 -0.016 16.576 + 3 2 6 9 b2g -0.625 -0.016 16.576 + 4 1 9 10 b3u -0.424 0.325 20.383 + 5 1 8 10 b2u -0.424 0.325 20.384 + 6 1 7 10 au -0.424 0.325 20.384 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.62E-01 0.33E-01 0.7 + 3 18 0 0.81E-01 0.54E-02 0.7 + 4 24 0 0.90E-02 0.25E-02 0.7 + 5 30 0 0.21E-02 0.48E-04 0.7 + 6 36 5 0.17E-03 0.98E-06 0.7 + 7 37 6 0.66E-04 0.33E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.772061450663 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296705031 a.u. 8.0738 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.96509 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18423 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05874 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10988 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09852 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09852 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96244 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.19198 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296717924 a.u. 8.0741 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.96508 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18424 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05874 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09852 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08044 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08044 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09852 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.96244 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.19198 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296730818 a.u. 8.0745 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.96507 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18424 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05874 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09852 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09852 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.10989 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.96244 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.19197 + ---------------------------------------------------------------------------- + Root 4 b2u 0.460636860 a.u. 12.5346 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57607 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70710 + ---------------------------------------------------------------------------- + Root 5 au 0.460636881 a.u. 12.5346 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.90955 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.90891 YZ 0.00000 ZZ -1.82060 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81554 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40745 + ---------------------------------------------------------------------------- + Root 6 b3u 0.460647093 a.u. 12.5349 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.57603 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70432 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70802 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.772061450663 + Excitation energy = 0.296705030614 + Excited state energy = -341.475356420049 + + + Task times cpu: 5.7s wall: 5.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 120.9 + Time prior to 1st pass: 120.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7443708087 -3.42D+02 1.79D-02 2.95D-02 121.1 + 5.12D-03 2.53D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.7651442641 -2.08D-02 3.13D-03 1.03D-03 121.3 + 3.24D-03 1.15D-03 + d= 0,ls=0.0,diis 3 -341.7661399173 -9.96D-04 1.35D-03 8.07D-05 121.4 + 1.66D-03 1.21D-04 + d= 0,ls=0.0,diis 4 -341.7663000550 -1.60D-04 2.25D-04 1.83D-06 121.6 + 3.86D-04 5.29D-06 + d= 0,ls=0.0,diis 5 -341.7663053818 -5.33D-06 2.91D-05 5.79D-08 121.8 + 2.71D-05 2.32D-08 + d= 0,ls=0.0,diis 6 -341.7663054243 -4.25D-08 2.71D-06 5.18D-10 121.9 + 5.82D-07 4.34D-11 + + + Total DFT energy = -341.766305424319 + One electron energy = -471.704379824523 + Coulomb energy = 153.661028010780 + Exchange-Corr. energy = -23.722953610577 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005729 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006480D+01 Symmetry=ag + MO Center= -4.0D-16, -2.8D-15, 1.5D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.585214D+00 Symmetry=ag + MO Center= 1.0D-12, -6.2D-13, -1.9D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050898 5 P s 1 0.300769 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.488362D+00 Symmetry=b2u + MO Center= 6.5D-25, 7.4D-13, 2.4D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998512 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.488362D+00 Symmetry=b3u + MO Center= -1.3D-12, -1.1D-24, -3.8D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998512 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.488362D+00 Symmetry=b1u + MO Center= 5.0D-28, 5.1D-28, 1.8D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998512 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.715471D-01 Symmetry=ag + MO Center= 2.9D-10, -2.4D-10, -1.6D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589516 5 P s 4 -0.448665 5 P s + 2 0.347550 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.233566D-01 Symmetry=b1u + MO Center= -4.1D-26, -4.0D-26, 1.6D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.795074 5 P pz 13 -0.333303 5 P pz + 7 -0.271569 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.233489D-01 Symmetry=b3u + MO Center= -2.8D-10, 8.2D-22, 7.2D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.795100 5 P px 11 -0.333274 5 P px + 5 -0.271575 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.233411D-01 Symmetry=b2u + MO Center= -6.9D-22, 2.4D-10, -5.9D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.795125 5 P py 12 -0.333245 5 P py + 6 -0.271581 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.256094D-01 Symmetry=b1u + MO Center= -6.9D-11, -4.7D-12, -9.2D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247603 5 P pz 10 1.097412 5 P pz + 7 -0.262283 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.256362D-01 Symmetry=b3u + MO Center= -4.7D-12, -4.6D-23, -2.4D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.247610 5 P px 8 1.097394 5 P px + 5 -0.262276 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.256631D-01 Symmetry=b2u + MO Center= 2.8D-23, 2.8D-12, -3.0D-22, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247618 5 P py 9 1.097375 5 P py + 6 -0.262270 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.828626D-01 Symmetry=ag + MO Center= 5.0D-25, 7.0D-25, 8.9D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837643 5 P s 3 1.457723 5 P s + 14 -0.154742 5 P dxx 17 -0.154747 5 P dyy + 19 -0.154738 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.146738D-01 Symmetry=ag + MO Center= -6.2D-28, -2.4D-27, 1.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.146742D-01 Symmetry=b2g + MO Center= 6.9D-11, -3.1D-31, -6.9D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.146771D-01 Symmetry=b3g + MO Center= 1.2D-47, 4.7D-12, -4.7D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.146800D-01 Symmetry=b1g + MO Center= 7.3D-37, 4.3D-36, -1.7D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.146805D-01 Symmetry=ag + MO Center= -2.0D-26, -1.7D-26, 1.2D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.554088D+00 Symmetry=ag + MO Center= -1.2D-27, 2.0D-26, 2.1D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901332 5 P s 14 2.588617 5 P dxx + 17 2.588617 5 P dyy 19 2.588616 5 P dzz + 2 0.625388 5 P s 1 0.201865 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004267D+01 Symmetry=ag + MO Center= 6.1D-17, -2.9D-15, 1.5D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997018 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.563330D+00 Symmetry=ag + MO Center= 7.2D-13, -5.4D-13, -1.8D-13, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051043 5 P s 1 0.300590 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.448455D+00 Symmetry=b1u + MO Center= -1.2D-12, 1.0D-12, 1.9D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997908 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.448454D+00 Symmetry=b3u + MO Center= -1.4D-12, -4.8D-24, -1.6D-20, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997908 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.448453D+00 Symmetry=b2u + MO Center= 1.4D-24, 8.5D-13, 5.7D-21, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997909 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.254266D-01 Symmetry=ag + MO Center= 4.0D-10, -3.6D-10, 2.0D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.591454 5 P s 4 -0.487544 5 P s + 2 0.347499 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.618859D-02 Symmetry=b1u + MO Center= 2.0D-10, -1.4D-11, -3.1D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.653668 5 P pz 10 -0.473932 5 P pz + 7 0.192444 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.617057D-02 Symmetry=b3u + MO Center= -4.1D-10, 2.8D-21, 7.6D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.653633 5 P px 8 -0.473972 5 P px + 5 0.192454 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.615254D-02 Symmetry=b2u + MO Center= -2.5D-21, 3.6D-10, -6.2D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.653597 5 P py 9 -0.474012 5 P py + 6 0.192464 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.879926D-01 Symmetry=b1u + MO Center= -7.9D-26, -1.4D-26, -1.0D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.269575 5 P pz 13 1.113699 5 P pz + 7 -0.326669 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.880158D-01 Symmetry=b3u + MO Center= 2.8D-12, -2.1D-22, 7.9D-26, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.269560 5 P px 11 1.113719 5 P px + 5 -0.326663 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.880389D-01 Symmetry=b2u + MO Center= 1.4D-22, 3.8D-13, -1.1D-25, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.269545 5 P py 12 1.113740 5 P py + 6 -0.326657 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.111876D-01 Symmetry=ag + MO Center= 1.0D-26, -1.5D-25, 1.1D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.827646 5 P s 3 1.433566 5 P s + 14 -0.171196 5 P dxx 17 -0.171196 5 P dyy + 19 -0.171196 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.314217D-01 Symmetry=ag + MO Center= 9.2D-27, -1.0D-27, 1.2D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.314224D-01 Symmetry=b2g + MO Center= -1.9D-10, -1.2D-30, 2.4D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.314267D-01 Symmetry=b3g + MO Center= 5.7D-45, 1.3D-11, -1.6D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.314309D-01 Symmetry=b1g + MO Center= 4.4D-37, 1.0D-36, 4.2D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.314316D-01 Symmetry=ag + MO Center= -4.8D-27, 5.8D-28, 8.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.578301D+00 Symmetry=ag + MO Center= -3.8D-25, 1.2D-26, -5.7D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907138 5 P s 14 2.587743 5 P dxx + 17 2.587744 5 P dyy 19 2.587742 5 P dzz + 2 0.624934 5 P s 1 0.202134 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.964 0.964 0.964 0.964 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.964 0.964 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.969565 -8.099568 -1.869997 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.969441 -8.099456 -1.869985 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.969689 -8.099681 -1.870009 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.625 -0.016 16.578 + 2 2 6 8 b3g -0.625 -0.016 16.579 + 3 2 6 9 b2g -0.625 -0.016 16.579 + 4 1 9 10 b3u -0.423 0.326 20.380 + 5 1 8 10 b2u -0.423 0.326 20.380 + 6 1 7 10 au -0.423 0.326 20.380 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.62E-01 0.33E-01 0.7 + 3 18 0 0.81E-01 0.53E-02 0.7 + 4 24 0 0.91E-02 0.25E-02 0.7 + 5 30 0 0.21E-02 0.49E-04 0.7 + 6 36 5 0.17E-03 0.10E-05 0.7 + 7 37 6 0.67E-04 0.34E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.766305424319 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296109661 a.u. 8.0576 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.96452 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18365 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05858 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10986 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09850 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09851 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96272 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.19079 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296122553 a.u. 8.0579 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.96452 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18365 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05858 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09850 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08043 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08043 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09851 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.96272 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.19078 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296135444 a.u. 8.0583 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.96451 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18366 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05858 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09851 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09851 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10988 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.96272 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.19078 + ---------------------------------------------------------------------------- + Root 4 b2u 0.460467626 a.u. 12.5300 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.57657 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70710 + ---------------------------------------------------------------------------- + Root 5 au 0.460467647 a.u. 12.5300 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.90984 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.90919 YZ 0.00000 ZZ -1.82117 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81554 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40745 + ---------------------------------------------------------------------------- + Root 6 b3u 0.460477858 a.u. 12.5302 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.57653 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70433 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70802 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.766305424319 + Excitation energy = 0.296109660980 + Excited state energy = -341.470195763339 + + + Task times cpu: 5.6s wall: 5.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 126.5 + Time prior to 1st pass: 126.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3733056905 -3.41D+02 1.76D-02 2.82D-02 127.0 + 5.61D-03 3.26D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.3939177841 -2.06D-02 3.26D-03 1.05D-03 127.5 + 3.74D-03 1.32D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.3931640757 7.54D-04 1.86D-03 1.50D-04 127.9 + 1.20D-03 5.13D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.3933231824 -1.59D-04 3.09D-05 6.30D-08 128.4 + 2.84D-04 5.33D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.3933262787 -3.10D-06 3.28D-05 4.93D-08 128.9 + 8.08D-05 2.45D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.3933264670 -1.88D-07 4.50D-06 1.63D-09 129.3 + 3.17D-06 8.31D-10 + + + Total DFT energy = -341.393326467000 + One electron energy = -471.674338865614 + Coulomb energy = 153.627903502532 + Exchange-Corr. energy = -23.346891103918 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000006184 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.002759D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996909 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.567757D+00 Symmetry=ag + MO Center= 6.4D-12, -3.0D-12, -1.3D-12, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050457 5 P s 1 0.300685 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.472072D+00 Symmetry=b2u + MO Center= -4.3D-24, 2.6D-12, -1.2D-25, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998305 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.472072D+00 Symmetry=b3u + MO Center= -5.9D-12, 9.8D-24, 2.8D-25, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998305 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.472072D+00 Symmetry=b1u + MO Center= -6.0D-26, -6.0D-26, 1.3D-12, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998305 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.611046D-01 Symmetry=ag + MO Center= -3.6D-10, 3.7D-10, -2.1D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.599577 5 P s 4 -0.447665 5 P s + 2 0.349007 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.124566D-01 Symmetry=b1u + MO Center= 2.6D-25, 2.6D-25, 2.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.797442 5 P pz 13 -0.330604 5 P pz + 7 -0.272552 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.124488D-01 Symmetry=b3u + MO Center= 3.2D-10, -6.4D-22, 6.5D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.797468 5 P px 11 -0.330575 5 P px + 5 -0.272558 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.124411D-01 Symmetry=b2u + MO Center= 6.7D-22, -3.3D-10, -6.4D-24, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.797493 5 P py 12 -0.330547 5 P py + 6 -0.272564 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.392537D-01 Symmetry=b1u + MO Center= -3.0D-27, -3.0D-27, -2.1D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.248321 5 P pz 10 1.095689 5 P pz + 7 -0.262052 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.392807D-01 Symmetry=b3u + MO Center= 3.6D-11, 2.2D-22, -2.1D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.248329 5 P px 8 1.095671 5 P px + 5 -0.262046 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.393077D-01 Symmetry=b2u + MO Center= -1.9D-22, -3.1D-11, 1.9D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.248336 5 P py 9 1.095652 5 P py + 6 -0.262040 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.950165D-01 Symmetry=ag + MO Center= -2.3D-26, 1.1D-24, -5.7D-26, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837890 5 P s 3 1.470747 5 P s + + Vector 14 Occ=0.000000D+00 E= 8.267320D-01 Symmetry=ag + MO Center= -3.6D-27, 1.4D-26, 3.3D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.267325D-01 Symmetry=b2g + MO Center= -2.5D-40, 2.4D-42, -1.4D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.267355D-01 Symmetry=b3g + MO Center= 3.9D-42, -2.9D-40, -6.2D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.267384D-01 Symmetry=b1g + MO Center= 1.2D-34, 2.3D-36, -6.0D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.267389D-01 Symmetry=ag + MO Center= 5.1D-27, -1.2D-26, 4.8D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.559140D+00 Symmetry=ag + MO Center= -1.9D-26, -8.1D-27, -2.0D-27, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.897139 5 P s 14 2.589014 5 P dxx + 17 2.589014 5 P dyy 19 2.589013 5 P dzz + 2 0.625207 5 P s 1 0.201727 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.000522D+01 Symmetry=ag + MO Center= -2.7D-15, -3.2D-15, 2.2D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996990 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.545366D+00 Symmetry=ag + MO Center= 7.3D-12, -4.1D-12, -1.0D-12, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050524 5 P s 1 0.300477 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.431732D+00 Symmetry=b1u + MO Center= -1.9D-26, -1.8D-26, 1.0D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997688 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.431731D+00 Symmetry=b3u + MO Center= -7.0D-13, 1.8D-23, 1.3D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997688 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.431730D+00 Symmetry=b2u + MO Center= 3.3D-23, -1.3D-12, 2.3D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997688 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.120482D-01 Symmetry=ag + MO Center= -4.2D-09, 3.7D-09, 2.2D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594870 5 P s 4 -0.513545 5 P s + 2 0.349813 5 P s + + Vector 7 Occ=0.000000D+00 E=-8.421397D-03 Symmetry=b1u + MO Center= -7.8D-13, -1.8D-12, -2.0D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.653861 5 P pz 10 -0.473709 5 P pz + 7 0.192716 5 P pz + + Vector 8 Occ=0.000000D+00 E=-8.403510D-03 Symmetry=b3u + MO Center= 4.3D-09, -1.9D-19, -5.8D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.653828 5 P px 8 -0.473748 5 P px + 5 0.192726 5 P px + + Vector 9 Occ=0.000000D+00 E=-8.385624D-03 Symmetry=b2u + MO Center= 1.7D-19, -3.8D-09, 2.5D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.653794 5 P py 9 -0.473786 5 P py + 6 0.192736 5 P py + + Vector 10 Occ=0.000000D+00 E= 4.038829D-01 Symmetry=ag + MO Center= -1.6D-09, 2.1D-09, -4.8D-12, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.820466 5 P s 3 1.433804 5 P s + 14 -0.174838 5 P dxx 17 -0.174838 5 P dyy + 19 -0.174839 5 P dzz + + Vector 11 Occ=0.000000D+00 E= 4.151826D-01 Symmetry=b1u + MO Center= 3.6D-10, 2.1D-10, -1.1D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.269654 5 P pz 13 1.113585 5 P pz + 7 -0.327183 5 P pz + + Vector 12 Occ=0.000000D+00 E= 4.152054D-01 Symmetry=b3u + MO Center= 1.5D-09, 3.4D-20, 2.3D-18, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.269639 5 P px 11 1.113605 5 P px + 5 -0.327177 5 P px + + Vector 13 Occ=0.000000D+00 E= 4.152282D-01 Symmetry=b2u + MO Center= -3.2D-20, -2.0D-09, -1.1D-18, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.269625 5 P py 12 1.113625 5 P py + 6 -0.327171 5 P py + + Vector 14 Occ=0.000000D+00 E= 9.495819D-01 Symmetry=ag + MO Center= -2.9D-25, 1.6D-26, 3.7D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707104 5 P dxx + 17 -0.258819 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.495826D-01 Symmetry=b2g + MO Center= -3.6D-10, 1.3D-28, 7.4D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.495867D-01 Symmetry=b3g + MO Center= 4.9D-43, -2.1D-10, 4.2D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.495908D-01 Symmetry=b1g + MO Center= -3.7D-35, 9.1D-35, -3.2D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.495915D-01 Symmetry=ag + MO Center= -7.3D-26, -3.8D-25, 2.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707110 5 P dxx + 19 -0.258819 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.588372D+00 Symmetry=ag + MO Center= 8.7D-25, -2.1D-25, 3.6D-13, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906798 5 P s 14 2.587527 5 P dxx + 17 2.587528 5 P dyy 19 2.587526 5 P dzz + 2 0.624163 5 P s 1 0.202113 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.963 0.963 0.963 0.963 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 14 15 16 17 18 19 + overlap 0.963 0.963 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7514 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.978359 -8.073815 -1.904544 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.978237 -8.073705 -1.904532 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.978481 -8.073926 -1.904555 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.612 -0.008 16.426 + 2 2 6 8 b3g -0.612 -0.008 16.426 + 3 2 6 9 b2g -0.612 -0.008 16.427 + 4 1 9 10 b3u -0.412 0.339 20.455 + 5 1 8 10 b2u -0.412 0.339 20.455 + 6 1 7 10 au -0.412 0.339 20.455 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.3 + 2 12 0 0.59E-01 0.28E-01 1.5 + 3 18 0 0.80E-01 0.55E-02 1.5 + 4 24 0 0.82E-02 0.26E-02 1.5 + 5 30 0 0.22E-02 0.33E-04 1.5 + 6 36 5 0.15E-03 0.84E-06 1.5 + 7 37 6 0.63E-04 0.27E-08 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.393326467000 a.u. + = 3.7514 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.301207444 a.u. 8.1963 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.98275 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19394 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05679 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10799 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09682 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09682 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96808 + Occ. 6 beta ag --- Virt. 11 beta b1u 0.16557 + ---------------------------------------------------------------------------- + Root 2 b3g 0.301221282 a.u. 8.1967 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.98274 Y -0.00011 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19394 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05678 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09682 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.07906 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.07906 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09683 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.96807 + Occ. 6 beta ag --- Virt. 12 beta b3u -0.16557 + ---------------------------------------------------------------------------- + Root 3 b2g 0.301235120 a.u. 8.1970 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00011 Y 0.98273 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19395 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05678 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09682 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09683 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.10800 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.96807 + Occ. 6 beta ag --- Virt. 13 beta b2u -0.16557 + ---------------------------------------------------------------------------- + Root 4 b2u 0.463248477 a.u. 12.6056 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.57095 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70535 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70719 + ---------------------------------------------------------------------------- + Root 5 au 0.463248498 a.u. 12.6056 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.90658 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.90593 YZ 0.00000 ZZ -1.81472 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81565 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40778 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40750 + ---------------------------------------------------------------------------- + Root 6 b3u 0.463258745 a.u. 12.6059 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.57092 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70443 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70811 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.393326467000 + Excitation energy = 0.301207444243 + Excited state energy = -341.092119022757 + + + Task times cpu: 12.8s wall: 12.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 139.3 + Time prior to 1st pass: 139.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.3385379565 -3.41D+02 1.77D-02 2.82D-02 139.8 + 5.88D-03 3.77D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.3594477157 -2.09D-02 3.29D-03 1.06D-03 140.3 + 3.85D-03 1.36D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.3582123194 1.24D-03 1.96D-03 1.73D-04 140.8 + 1.09D-03 4.48D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.3583803039 -1.68D-04 3.18D-05 9.84D-08 141.2 + 2.81D-04 5.56D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.3583833625 -3.06D-06 2.67D-05 3.47D-08 141.7 + 8.96D-05 3.19D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.3583835819 -2.19D-07 5.54D-06 2.34D-09 142.2 + 6.57D-06 2.66D-09 + + + Total DFT energy = -341.358383581917 + One electron energy = -471.678635854278 + Coulomb energy = 153.632548576114 + Exchange-Corr. energy = -23.312296303754 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000006304 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.002369D+01 Symmetry=ag + MO Center= 2.7D-14, -4.2D-14, 8.2D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996903 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.566563D+00 Symmetry=ag + MO Center= -5.4D-29, 1.1D-28, -2.8D-29, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050383 5 P s 1 0.300671 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.471237D+00 Symmetry=b2u + MO Center= -1.3D-26, 4.0D-14, 1.0D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998277 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.471237D+00 Symmetry=b3u + MO Center= -2.3D-14, 7.3D-27, -5.9D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998277 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.471236D+00 Symmetry=b1u + MO Center= -2.4D-27, -2.4D-27, -9.1D-15, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998277 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.605268D-01 Symmetry=ag + MO Center= 8.7D-10, -8.4D-10, 2.3D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.602019 5 P s 4 -0.446943 5 P s + 2 0.349295 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.116776D-01 Symmetry=b1u + MO Center= -2.5D-23, -2.5D-23, -2.4D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.798464 5 P pz 13 -0.329439 5 P pz + 7 -0.272852 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.116698D-01 Symmetry=b3u + MO Center= -9.3D-10, -6.2D-23, -9.9D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.798489 5 P px 11 -0.329410 5 P px + 5 -0.272857 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.116620D-01 Symmetry=b2u + MO Center= 5.9D-23, 8.9D-10, 9.5D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.798515 5 P py 12 -0.329382 5 P py + 6 -0.272863 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.407833D-01 Symmetry=b1u + MO Center= -2.9D-24, -2.9D-24, 8.6D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.248629 5 P pz 10 1.094944 5 P pz + 7 -0.261847 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.408103D-01 Symmetry=b3u + MO Center= 6.1D-11, -1.3D-23, -2.1D-22, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.248637 5 P px 8 1.094926 5 P px + 5 -0.261840 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.408374D-01 Symmetry=b2u + MO Center= 1.2D-23, -5.6D-11, 1.9D-22, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.248644 5 P py 9 1.094908 5 P py + 6 -0.261834 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.962110D-01 Symmetry=ag + MO Center= 1.9D-25, -2.6D-25, 6.2D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838066 5 P s 3 1.473128 5 P s + + Vector 14 Occ=0.000000D+00 E= 8.276385D-01 Symmetry=ag + MO Center= 1.0D-25, -2.2D-26, -6.6D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.276390D-01 Symmetry=b2g + MO Center= 2.5D-39, -1.2D-41, 1.2D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.276419D-01 Symmetry=b3g + MO Center= 3.4D-42, -6.8D-39, -1.6D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.276448D-01 Symmetry=b1g + MO Center= -1.0D-38, 2.1D-38, 1.2D-42, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.276453D-01 Symmetry=ag + MO Center= -5.7D-26, -5.3D-27, -6.6D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.558521D+00 Symmetry=ag + MO Center= -6.7D-26, 1.1D-25, 1.9D-27, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896304 5 P s 14 2.589089 5 P dxx + 17 2.589090 5 P dyy 19 2.589088 5 P dzz + 2 0.625158 5 P s 1 0.201696 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.000126D+01 Symmetry=ag + MO Center= 1.9D-14, -3.9D-14, 9.3D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996985 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.544016D+00 Symmetry=ag + MO Center= 4.1D-11, -3.7D-11, -1.4D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050431 5 P s 1 0.300456 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.430773D+00 Symmetry=b1u + MO Center= -1.7D-26, -1.7D-26, 1.3D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997650 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.430772D+00 Symmetry=b3u + MO Center= -3.3D-11, 9.6D-22, 3.4D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997650 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.430771D+00 Symmetry=b2u + MO Center= -8.6D-22, 3.0D-11, -3.1D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997650 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.116132D-01 Symmetry=ag + MO Center= -7.3D-11, 6.6D-11, -2.0D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.596117 5 P s 4 -0.517972 5 P s + 2 0.350279 5 P s + + Vector 7 Occ=0.000000D+00 E=-8.509750D-03 Symmetry=b1u + MO Center= 1.2D-11, -3.5D-10, 1.4D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.652123 5 P pz 10 -0.475690 5 P pz + 7 0.193284 5 P pz + + Vector 8 Occ=0.000000D+00 E=-8.491938D-03 Symmetry=b3u + MO Center= 5.0D-11, 2.6D-20, -5.5D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.652089 5 P px 8 -0.475728 5 P px + 5 0.193293 5 P px + + Vector 9 Occ=0.000000D+00 E=-8.474128D-03 Symmetry=b2u + MO Center= -2.5D-20, -4.5D-11, 1.8D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.652056 5 P py 9 -0.475766 5 P py + 6 0.193303 5 P py + + Vector 10 Occ=0.000000D+00 E= 4.009726D-01 Symmetry=ag + MO Center= -1.4D-09, 1.8D-09, -1.0D-11, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.819203 5 P s 3 1.434227 5 P s + 14 -0.175277 5 P dxx 17 -0.175276 5 P dyy + 19 -0.175277 5 P dzz + + Vector 11 Occ=0.000000D+00 E= 4.191475D-01 Symmetry=b1u + MO Center= 6.3D-12, 1.4D-12, -2.2D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.268912 5 P pz 13 1.114604 5 P pz + 7 -0.326964 5 P pz + + Vector 12 Occ=0.000000D+00 E= 4.191703D-01 Symmetry=b3u + MO Center= 1.4D-09, -3.7D-21, -3.3D-19, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.268898 5 P px 11 1.114624 5 P px + 5 -0.326958 5 P px + + Vector 13 Occ=0.000000D+00 E= 4.191930D-01 Symmetry=b2u + MO Center= 2.4D-21, -1.8D-09, 2.0D-19, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.268884 5 P py 12 1.114643 5 P py + 6 -0.326952 5 P py + + Vector 14 Occ=0.000000D+00 E= 9.509690D-01 Symmetry=ag + MO Center= 7.3D-26, -2.6D-26, -1.8D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707104 5 P dxx + 17 -0.258819 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.509697D-01 Symmetry=b2g + MO Center= -1.8D-11, -1.7D-31, -2.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.509737D-01 Symmetry=b3g + MO Center= -7.7D-45, 3.5D-10, 1.7D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.509778D-01 Symmetry=b1g + MO Center= -1.4D-35, 4.0D-36, -7.3D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.509785D-01 Symmetry=ag + MO Center= -2.6D-26, -2.4D-26, -1.3D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707110 5 P dxx + 19 -0.258819 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.588276D+00 Symmetry=ag + MO Center= 2.7D-25, -3.9D-25, -6.0D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906580 5 P s 14 2.587495 5 P dxx + 17 2.587496 5 P dyy 19 2.587494 5 P dzz + 2 0.623991 5 P s 1 0.202097 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 11 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.963 0.963 0.963 0.963 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 14 15 16 17 18 19 + overlap 0.963 0.963 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.972913 -8.062390 -1.910524 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.972792 -8.062279 -1.910512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.973035 -8.062500 -1.910535 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.612 -0.009 16.411 + 2 2 6 8 b3g -0.612 -0.008 16.412 + 3 2 6 9 b2g -0.612 -0.008 16.412 + 4 1 9 10 b3u -0.412 0.341 20.475 + 5 1 8 10 b2u -0.412 0.341 20.475 + 6 1 7 10 au -0.412 0.341 20.476 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.3 + 2 12 0 0.59E-01 0.27E-01 1.6 + 3 18 0 0.80E-01 0.55E-02 1.6 + 4 24 0 0.80E-02 0.25E-02 1.6 + 5 30 0 0.21E-02 0.32E-04 1.6 + 6 36 5 0.14E-03 0.80E-06 1.6 + 7 37 6 0.61E-04 0.25E-08 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.358383581917 a.u. + = 3.7516 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.303143354 a.u. 8.2490 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.98587 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19643 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05637 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10768 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09655 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09655 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96923 + Occ. 6 beta ag --- Virt. 11 beta b1u 0.15940 + ---------------------------------------------------------------------------- + Root 2 b3g 0.303157368 a.u. 8.2493 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.98586 Y 0.00014 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19643 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05637 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09655 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.07884 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.07883 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09656 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.96922 + Occ. 6 beta ag --- Virt. 12 beta b3u 0.15940 + ---------------------------------------------------------------------------- + Root 3 b2g 0.303171380 a.u. 8.2497 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.00014 Y -0.98586 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19644 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05637 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09655 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09655 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10770 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.96922 + Occ. 6 beta ag --- Virt. 13 beta b2u 0.15940 + ---------------------------------------------------------------------------- + Root 4 b2u 0.464047260 a.u. 12.6274 eV + = 3.7558 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.56822 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70537 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70721 + ---------------------------------------------------------------------------- + Root 5 au 0.464047281 a.u. 12.6274 eV + = 3.7558 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.90500 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.90435 YZ 0.00000 ZZ -1.81157 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81568 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40779 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40751 + ---------------------------------------------------------------------------- + Root 6 b3u 0.464057548 a.u. 12.6277 eV + = 3.7558 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.56819 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70445 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70813 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.358383581917 + Excitation energy = 0.303143354023 + Excited state energy = -341.055240227894 + + + Task times cpu: 12.9s wall: 13.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 152.3 + Time prior to 1st pass: 152.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2011705293 -3.41D+02 1.69D-02 2.55D-02 152.6 + 5.22D-03 2.11D-03 + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2196504073 -1.85D-02 2.88D-03 8.61D-04 152.8 + 3.06D-03 1.05D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2204899021 -8.39D-04 1.17D-03 6.38D-05 153.0 + 1.42D-03 9.32D-05 + d= 0,ls=0.0,diis 4 -341.2206131648 -1.23D-04 2.02D-04 1.46D-06 153.3 + 3.46D-04 4.25D-06 + d= 0,ls=0.0,diis 5 -341.2206174775 -4.31D-06 2.77D-05 5.09D-08 153.5 + 2.61D-05 2.17D-08 + d= 0,ls=0.0,diis 6 -341.2206175158 -3.82D-08 2.54D-06 4.46D-10 153.8 + 6.17D-07 4.45D-11 + + + Total DFT energy = -341.220617515788 + One electron energy = -471.590617257876 + Coulomb energy = 153.534726759100 + Exchange-Corr. energy = -23.164727017012 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005323 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.001150D+01 Symmetry=ag + MO Center= 3.8D-15, 1.5D-15, -2.3D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996910 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.554453D+00 Symmetry=ag + MO Center= 1.7D-12, -1.6D-12, 7.5D-15, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050353 5 P s 1 0.300648 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.458109D+00 Symmetry=b2u + MO Center= -1.9D-24, 1.2D-12, -1.3D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998255 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.458109D+00 Symmetry=b3u + MO Center= -1.3D-12, 2.0D-24, 1.6D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998255 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.458108D+00 Symmetry=b1u + MO Center= -1.0D-28, -1.0D-28, -6.1D-15, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998254 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.504302D-01 Symmetry=ag + MO Center= -1.4D-27, 1.3D-27, 9.9D-31, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589324 5 P s 4 -0.452316 5 P s + 2 0.348249 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.030920D-01 Symmetry=b1u + MO Center= -1.6D-28, -1.6D-28, 8.1D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.787780 5 P pz 13 -0.341564 5 P pz + 7 -0.270346 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.030842D-01 Symmetry=b3u + MO Center= -1.4D-12, 6.5D-23, 4.8D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.787806 5 P px 11 -0.341534 5 P px + 5 -0.270352 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.030765D-01 Symmetry=b2u + MO Center= -5.9D-23, 1.3D-12, -4.3D-26, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.787832 5 P py 12 -0.341505 5 P py + 6 -0.270359 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.398777D-01 Symmetry=b1u + MO Center= -5.4D-29, -5.4D-29, 1.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.245367 5 P pz 10 1.102656 5 P pz + 7 -0.264518 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.399043D-01 Symmetry=b3u + MO Center= 9.9D-13, -2.0D-23, -1.5D-26, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.245375 5 P px 8 1.102637 5 P px + 5 -0.264511 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.399308D-01 Symmetry=b2u + MO Center= 1.9D-23, -9.1D-13, 1.4D-26, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.245383 5 P py 9 1.102618 5 P py + 6 -0.264504 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.985084D-01 Symmetry=ag + MO Center= -1.4D-27, -2.7D-27, -7.9D-31, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836750 5 P s 3 1.458708 5 P s + 14 -0.154877 5 P dxx 17 -0.154882 5 P dyy + 19 -0.154873 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.349924D-01 Symmetry=ag + MO Center= 5.1D-29, -6.1D-29, -4.6D-31, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707110 5 P dxx + 17 -0.258810 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.349929D-01 Symmetry=b2g + MO Center= 9.2D-57, 1.5D-56, -2.2D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.349958D-01 Symmetry=b3g + MO Center= -2.3D-46, 6.0D-44, -5.0D-42, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.349987D-01 Symmetry=b1g + MO Center= 7.5D-39, 3.8D-38, 8.8D-43, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.349992D-01 Symmetry=ag + MO Center= 3.1D-28, 2.0D-30, -3.2D-32, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258828 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.573445D+00 Symmetry=ag + MO Center= 2.2D-27, 6.9D-28, 1.8D-29, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901175 5 P s 14 2.588644 5 P dxx + 17 2.588645 5 P dyy 19 2.588643 5 P dzz + 2 0.625842 5 P s 1 0.202038 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.998924D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996991 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.532965D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050264 5 P s 1 0.300388 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.418658D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997491 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.418657D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997491 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.418656D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997491 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.123514D-01 Symmetry=ag + MO Center= -2.0D-09, 1.8D-09, 2.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.602674 5 P s 4 -0.483841 5 P s + 2 0.349257 5 P s + + Vector 7 Occ=0.000000D+00 E=-2.360106D-03 Symmetry=b1u + MO Center= -2.0D-10, 2.0D-10, -3.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.655904 5 P pz 10 -0.471376 5 P pz + 7 0.192412 5 P pz + + Vector 8 Occ=0.000000D+00 E=-2.342177D-03 Symmetry=b3u + MO Center= 1.9D-09, 1.7D-19, 8.4D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.655869 5 P px 8 -0.471416 5 P px + 5 0.192422 5 P px + + Vector 9 Occ=0.000000D+00 E=-2.324249D-03 Symmetry=b2u + MO Center= -1.5D-19, -1.7D-09, -3.7D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.655834 5 P py 9 -0.471456 5 P py + 6 0.192432 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.998629D-01 Symmetry=b1u + MO Center= -2.4D-25, -1.2D-25, -1.7D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.270518 5 P pz 13 1.112383 5 P pz + 7 -0.327962 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.998857D-01 Symmetry=b3u + MO Center= 8.6D-11, 3.8D-20, 2.2D-22, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.270503 5 P px 11 1.112404 5 P px + 5 -0.327956 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.999084D-01 Symmetry=b2u + MO Center= -3.5D-20, -7.7D-11, -2.0D-22, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.270488 5 P py 12 1.112425 5 P py + 6 -0.327950 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.218328D-01 Symmetry=ag + MO Center= -8.6D-26, -7.2D-25, 8.3D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828641 5 P s 3 1.437809 5 P s + 14 -0.168800 5 P dxx 17 -0.168800 5 P dyy + 19 -0.168800 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.446181D-01 Symmetry=ag + MO Center= -3.8D-26, -4.0D-26, 5.4D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258818 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.446188D-01 Symmetry=b2g + MO Center= 2.0D-10, 1.9D-29, -1.6D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.446230D-01 Symmetry=b3g + MO Center= -5.7D-42, -2.0D-10, 1.5D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.446271D-01 Symmetry=b1g + MO Center= -2.4D-35, 3.3D-35, -3.7D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.446278D-01 Symmetry=ag + MO Center= 9.1D-26, 1.2D-25, 3.9D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258820 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.590547D+00 Symmetry=ag + MO Center= 3.3D-25, 1.4D-25, 3.5D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905060 5 P s 14 2.587934 5 P dxx + 17 2.587935 5 P dyy 19 2.587934 5 P dzz + 2 0.625228 5 P s 1 0.202216 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.965 0.965 0.965 0.965 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.965 0.965 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.045042 -8.179498 -1.865544 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.044914 -8.179382 -1.865532 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.045169 -8.179614 -1.865555 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.612 -0.002 16.599 + 2 2 6 8 b3g -0.612 -0.002 16.599 + 3 2 6 9 b2g -0.612 -0.002 16.600 + 4 1 9 10 b3u -0.403 0.340 20.217 + 5 1 8 10 b2u -0.403 0.340 20.217 + 6 1 7 10 au -0.403 0.340 20.217 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.0 + 2 12 0 0.63E-01 0.30E-01 1.3 + 3 18 0 0.84E-01 0.55E-02 1.3 + 4 24 0 0.84E-02 0.25E-02 1.3 + 5 30 0 0.21E-02 0.36E-04 1.3 + 6 36 5 0.15E-03 0.88E-06 1.3 + 7 37 6 0.59E-04 0.25E-08 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.220617515788 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.304159635 a.u. 8.2766 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.96994 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19076 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05961 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.10801 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.09685 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.09685 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.96578 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.17712 + ---------------------------------------------------------------------------- + Root 2 b3g 0.304172788 a.u. 8.2770 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.96993 Y -0.00002 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19077 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05961 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09685 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.07908 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.07908 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09685 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.96578 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.17711 + ---------------------------------------------------------------------------- + Root 3 b2g 0.304185941 a.u. 8.2773 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.96993 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19078 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05961 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09685 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09685 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10803 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.96578 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.17711 + ---------------------------------------------------------------------------- + Root 4 b2u 0.455566440 a.u. 12.3966 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.59660 + Transition Moments YY 0.00000 YZ 0.00002 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70515 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70719 + ---------------------------------------------------------------------------- + Root 5 au 0.455566464 a.u. 12.3966 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.92145 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.92081 YZ 0.00000 ZZ 1.84427 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81552 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40747 + ---------------------------------------------------------------------------- + Root 6 b3u 0.455576462 a.u. 12.3969 eV + = 3.7553 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00002 + Transition Moments YY 0.00000 YZ -1.59656 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70412 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70821 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.220617515788 + Excitation energy = 0.304159634700 + Excited state energy = -340.916457881088 + + + Task times cpu: 9.6s wall: 9.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 161.9 + Time prior to 1st pass: 161.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.7399500956 -3.42D+02 1.77D-02 2.91D-02 162.1 + 5.11D-03 2.50D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.7603466423 -2.04D-02 3.08D-03 1.01D-03 162.2 + 3.17D-03 1.12D-03 + d= 0,ls=0.0,diis 3 -341.7613066972 -9.60D-04 1.33D-03 7.87D-05 162.4 + 1.62D-03 1.18D-04 + d= 0,ls=0.0,diis 4 -341.7614628341 -1.56D-04 2.27D-04 1.82D-06 162.5 + 3.89D-04 5.38D-06 + d= 0,ls=0.0,diis 5 -341.7614682902 -5.46D-06 2.95D-05 5.91D-08 162.7 + 2.81D-05 2.48D-08 + d= 0,ls=0.0,diis 6 -341.7614683348 -4.45D-08 2.75D-06 5.31D-10 162.9 + 6.02D-07 4.51D-11 + + + Total DFT energy = -341.761468334762 + One electron energy = -471.692428857606 + Coulomb energy = 153.647970163233 + Exchange-Corr. energy = -23.717009640389 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005640 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.006632D+01 Symmetry=ag + MO Center= 3.8D-16, -3.2D-15, 1.4D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996939 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.585670D+00 Symmetry=ag + MO Center= 6.2D-31, 3.3D-30, -1.7D-30, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050934 5 P s 1 0.300779 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.488809D+00 Symmetry=b2u + MO Center= -1.3D-28, 3.4D-15, 1.3D-28, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998536 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.488809D+00 Symmetry=b3u + MO Center= 1.7D-16, -6.7D-30, 6.4D-30, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998536 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.488809D+00 Symmetry=b1u + MO Center= -6.3D-29, -6.3D-29, -1.7D-15, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998536 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.700789D-01 Symmetry=ag + MO Center= 2.7D-10, -2.3D-10, -1.2D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.589142 5 P s 4 -0.449635 5 P s + 2 0.347522 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.221293D-01 Symmetry=b1u + MO Center= 3.7D-11, -1.2D-11, 7.3D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.793883 5 P pz 13 -0.334656 5 P pz + 7 -0.271235 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.221215D-01 Symmetry=b3u + MO Center= -2.6D-10, 9.5D-22, 4.0D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.793909 5 P px 11 -0.334627 5 P px + 5 -0.271241 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.221138D-01 Symmetry=b2u + MO Center= -8.1D-22, 2.2D-10, -1.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.793934 5 P py 12 -0.334598 5 P py + 6 -0.271247 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.261949D-01 Symmetry=b1u + MO Center= 2.7D-29, -3.8D-27, 1.6D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.247240 5 P pz 10 1.098274 5 P pz + 7 -0.262539 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.262217D-01 Symmetry=b3u + MO Center= -6.9D-12, -8.2D-23, 1.5D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.247248 5 P px 8 1.098256 5 P px + 5 -0.262532 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.262486D-01 Symmetry=b2u + MO Center= 4.6D-23, 3.8D-12, -8.4D-25, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.247256 5 P py 9 1.098237 5 P py + 6 -0.262526 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.834857D-01 Symmetry=ag + MO Center= -8.8D-26, 2.5D-27, 1.1D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837406 5 P s 3 1.457995 5 P s + 14 -0.154774 5 P dxx 17 -0.154778 5 P dyy + 19 -0.154769 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.161940D-01 Symmetry=ag + MO Center= 6.4D-27, -1.3D-26, 3.4D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.161945D-01 Symmetry=b2g + MO Center= -3.7D-11, -2.8D-32, 5.4D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.161973D-01 Symmetry=b3g + MO Center= -5.6D-45, 1.2D-11, -1.7D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.162002D-01 Symmetry=b1g + MO Center= -1.8D-37, 9.0D-38, 3.4D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.162007D-01 Symmetry=ag + MO Center= 2.4D-27, 5.2D-27, 2.5D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.554891D+00 Symmetry=ag + MO Center= 3.2D-26, 6.0D-28, 3.8D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.901298 5 P s 14 2.588616 5 P dxx + 17 2.588617 5 P dyy 19 2.588616 5 P dzz + 2 0.625333 5 P s 1 0.201850 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-8.004446D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997019 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.564281D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051037 5 P s 1 0.300586 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.449481D+00 Symmetry=b1u + MO Center= -1.2D-12, 1.0D-12, 7.8D-15, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997893 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.449480D+00 Symmetry=b3u + MO Center= -4.1D-23, 8.7D-25, 4.5D-21, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997893 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.449479D+00 Symmetry=b2u + MO Center= 4.3D-25, -2.0D-23, -1.9D-21, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997893 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.283851D-01 Symmetry=ag + MO Center= 4.2D-10, -3.7D-10, 1.8D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.592367 5 P s 4 -0.485312 5 P s + 2 0.347491 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.782730D-02 Symmetry=b1u + MO Center= 1.9D-10, -1.6D-11, -2.8D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.649550 5 P pz 10 -0.478618 5 P pz + 7 0.193675 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.780938D-02 Symmetry=b3u + MO Center= -4.3D-10, 2.7D-21, -1.1D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.649515 5 P px 8 -0.478658 5 P px + 5 0.193686 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.779147D-02 Symmetry=b2u + MO Center= -2.3D-21, 3.7D-10, 8.1D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.649480 5 P py 9 -0.478698 5 P py + 6 0.193696 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.866145D-01 Symmetry=b1u + MO Center= -3.3D-10, -1.9D-11, -8.0D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.267815 5 P pz 13 1.116105 5 P pz + 7 -0.325988 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.866377D-01 Symmetry=b3u + MO Center= 3.8D-12, -1.3D-22, -1.1D-19, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.267800 5 P px 11 1.116126 5 P px + 5 -0.325982 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.866610D-01 Symmetry=b2u + MO Center= 4.0D-23, -1.2D-12, -3.4D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.267785 5 P py 12 1.116146 5 P py + 6 -0.325976 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.099259D-01 Symmetry=ag + MO Center= 1.3D-25, -8.4D-27, 8.6D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828241 5 P s 3 1.433180 5 P s + 14 -0.171038 5 P dxx 17 -0.171038 5 P dyy + 19 -0.171038 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.282106D-01 Symmetry=ag + MO Center= 4.4D-26, -5.8D-27, 4.4D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.282113D-01 Symmetry=b2g + MO Center= 1.4D-10, -3.2D-30, 9.7D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.282156D-01 Symmetry=b3g + MO Center= 5.1D-45, 3.5D-11, -1.5D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.282198D-01 Symmetry=b1g + MO Center= -2.3D-38, -9.0D-37, 6.3D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.282205D-01 Symmetry=ag + MO Center= -1.1D-26, -1.9D-26, 3.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.576147D+00 Symmetry=ag + MO Center= 7.3D-26, 2.3D-27, 3.5D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.907140 5 P s 14 2.587751 5 P dxx + 17 2.587752 5 P dyy 19 2.587750 5 P dzz + 2 0.624976 5 P s 1 0.202139 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.965 0.965 0.965 0.965 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.965 0.965 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7504 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.980118 -8.113015 -1.867103 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.979993 -8.112903 -1.867091 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.980242 -8.113128 -1.867114 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.628 -0.018 16.614 + 2 2 6 8 b3g -0.628 -0.018 16.615 + 3 2 6 9 b2g -0.628 -0.018 16.615 + 4 1 9 10 b3u -0.422 0.326 20.363 + 5 1 8 10 b2u -0.422 0.326 20.363 + 6 1 7 10 au -0.422 0.326 20.363 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.6 + 2 12 0 0.62E-01 0.32E-01 0.7 + 3 18 0 0.81E-01 0.53E-02 0.7 + 4 24 0 0.91E-02 0.25E-02 0.7 + 5 30 0 0.21E-02 0.50E-04 0.7 + 6 36 5 0.17E-03 0.10E-05 0.7 + 7 37 6 0.67E-04 0.34E-08 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.761468334762 a.u. + = 3.7504 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.295198431 a.u. 8.0328 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.96229 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18224 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05830 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.10971 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.09837 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.09837 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.96334 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.18830 + ---------------------------------------------------------------------------- + Root 2 b3g 0.295211223 a.u. 8.0331 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.96229 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18224 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05829 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09836 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08032 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08032 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09837 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.96334 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.18830 + ---------------------------------------------------------------------------- + Root 3 b2g 0.295224014 a.u. 8.0335 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.96228 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18225 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05829 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09837 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09837 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.10972 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.96334 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.18829 + ---------------------------------------------------------------------------- + Root 4 b2u 0.459808641 a.u. 12.5120 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57972 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70526 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70711 + ---------------------------------------------------------------------------- + Root 5 au 0.459808662 a.u. 12.5120 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.91166 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.91101 YZ 0.00000 ZZ -1.82481 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81555 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40773 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40746 + ---------------------------------------------------------------------------- + Root 6 b3u 0.459818849 a.u. 12.5123 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -1.57968 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70433 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70803 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.761468334762 + Excitation energy = 0.295198431201 + Excited state energy = -341.466269903561 + + + Task times cpu: 5.5s wall: 5.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 167.4 + Time prior to 1st pass: 167.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2295328898 -3.41D+02 1.64D-02 2.53D-02 167.7 + 4.36D-03 1.96D-03 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2475155085 -1.80D-02 3.17D-03 9.93D-04 168.0 + 2.85D-03 9.20D-04 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2484238971 -9.08D-04 1.23D-03 6.91D-05 168.2 + 1.41D-03 9.34D-05 + d= 0,ls=0.0,diis 4 -341.2485545806 -1.31D-04 2.18D-04 1.64D-06 168.5 + 3.73D-04 5.07D-06 + d= 0,ls=0.0,diis 5 -341.2485597252 -5.14D-06 2.83D-05 5.55D-08 168.8 + 2.80D-05 2.49D-08 + d= 0,ls=0.0,diis 6 -341.2485597689 -4.37D-08 2.60D-06 4.86D-10 169.0 + 6.50D-07 4.01D-11 + + + Total DFT energy = -341.248559768897 + One electron energy = -471.582346921214 + Coulomb energy = 153.528063189366 + Exchange-Corr. energy = -23.194276037049 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005226 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-8.000301D+01 Symmetry=ag + MO Center= 1.5D-14, -6.6D-15, -2.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996938 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.568928D+00 Symmetry=ag + MO Center= -1.2D-30, 4.1D-31, 3.2D-31, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050958 5 P s 1 0.300794 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.464113D+00 Symmetry=b2u + MO Center= 2.7D-28, 5.4D-15, -3.9D-28, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998301 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.464113D+00 Symmetry=b3u + MO Center= -1.4D-14, -7.0D-28, 1.0D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998301 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.464113D+00 Symmetry=b1u + MO Center= -2.3D-28, -2.3D-28, 3.1D-15, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998301 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.637336D-01 Symmetry=ag + MO Center= -3.3D-10, 2.8D-10, 2.1D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.575793 5 P s 4 -0.458130 5 P s + 2 0.346655 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.172439D-01 Symmetry=b1u + MO Center= -3.7D-24, -3.7D-24, -2.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.787830 5 P pz 13 -0.341508 5 P pz + 7 -0.270273 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.172361D-01 Symmetry=b3u + MO Center= 2.9D-10, -2.9D-21, 5.2D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.787856 5 P px 11 -0.341479 5 P px + 5 -0.270279 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.172283D-01 Symmetry=b2u + MO Center= 2.3D-21, -2.3D-10, -4.1D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.787882 5 P py 12 -0.341449 5 P py + 6 -0.270285 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.340071D-01 Symmetry=b1u + MO Center= -3.6D-25, -3.6D-25, 6.2D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.245382 5 P pz 10 1.102621 5 P pz + 7 -0.264416 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.340340D-01 Symmetry=b3u + MO Center= 4.0D-11, 1.3D-21, -2.4D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.245390 5 P px 8 1.102602 5 P px + 5 -0.264410 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.340609D-01 Symmetry=b2u + MO Center= -1.4D-21, -4.3D-11, 2.5D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.245398 5 P py 9 1.102584 5 P py + 6 -0.264403 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.868715D-01 Symmetry=ag + MO Center= -2.3D-25, 3.8D-25, 2.9D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835302 5 P s 3 1.452207 5 P s + 14 -0.158618 5 P dxx 17 -0.158623 5 P dyy + 19 -0.158614 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.220127D-01 Symmetry=ag + MO Center= 1.2D-26, 6.0D-27, 1.1D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.220132D-01 Symmetry=b2g + MO Center= -8.3D-40, -4.0D-42, -6.0D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.220160D-01 Symmetry=b3g + MO Center= -4.0D-42, -2.9D-39, 2.0D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.220189D-01 Symmetry=b1g + MO Center= -5.4D-37, -7.8D-38, -2.9D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.220194D-01 Symmetry=ag + MO Center= 1.2D-26, 1.6D-26, -2.4D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.570799D+00 Symmetry=ag + MO Center= -2.8D-26, -4.9D-26, -1.6D-27, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.904037 5 P s 14 2.588359 5 P dxx + 17 2.588359 5 P dyy 19 2.588358 5 P dzz + 2 0.625724 5 P s 1 0.202030 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.998116D+01 Symmetry=ag + MO Center= 1.4D-14, -5.1D-15, -3.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997019 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.547279D+00 Symmetry=ag + MO Center= 9.6D-12, -1.0D-11, 6.6D-13, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051155 5 P s 1 0.300633 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.424349D+00 Symmetry=b1u + MO Center= 4.6D-27, 4.6D-27, -6.6D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997703 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.424348D+00 Symmetry=b3u + MO Center= -8.8D-12, 3.6D-23, 6.5D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997703 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.424347D+00 Symmetry=b2u + MO Center= -3.7D-23, 9.1D-12, -6.6D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997703 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.166191D-01 Symmetry=ag + MO Center= -1.9D-09, 1.8D-09, -2.1D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588343 5 P s 4 -0.483459 5 P s + 2 0.346906 5 P s + + Vector 7 Occ=0.000000D+00 E=-3.996219D-03 Symmetry=b1u + MO Center= 3.1D-24, 3.1D-24, 2.0D-11, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.643098 5 P pz 10 -0.485924 5 P pz + 7 0.195846 5 P pz + + Vector 8 Occ=0.000000D+00 E=-3.978315D-03 Symmetry=b3u + MO Center= 2.0D-09, 4.4D-21, 3.0D-22, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.643063 5 P px 8 -0.485964 5 P px + 5 0.195856 5 P px + + Vector 9 Occ=0.000000D+00 E=-3.960412D-03 Symmetry=b2u + MO Center= -4.1D-21, -1.9D-09, -2.9D-22, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.643028 5 P py 9 -0.486003 5 P py + 6 0.195866 5 P py + + Vector 10 Occ=0.000000D+00 E= 4.028144D-01 Symmetry=b1u + MO Center= 7.0D-25, 7.0D-25, 8.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.265030 5 P pz 13 1.119835 5 P pz + 7 -0.325271 5 P pz + + Vector 11 Occ=0.000000D+00 E= 4.028379D-01 Symmetry=b3u + MO Center= -4.1D-11, -6.6D-22, -3.6D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.265014 5 P px 11 1.119856 5 P px + 5 -0.325265 5 P px + + Vector 12 Occ=0.000000D+00 E= 4.028615D-01 Symmetry=b2u + MO Center= 5.7D-22, 4.0D-11, 3.4D-23, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.264999 5 P py 12 1.119876 5 P py + 6 -0.325259 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.247316D-01 Symmetry=ag + MO Center= -4.2D-25, -7.0D-25, 1.5D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.828725 5 P s 3 1.428815 5 P s + 14 -0.172675 5 P dxx 17 -0.172675 5 P dyy + 19 -0.172675 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.393682D-01 Symmetry=ag + MO Center= -2.4D-25, 3.2D-27, -1.2D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.393690D-01 Symmetry=b2g + MO Center= -9.0D-40, 2.5D-42, -1.5D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.393733D-01 Symmetry=b3g + MO Center= -2.7D-42, 9.2D-41, -3.7D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.393776D-01 Symmetry=b1g + MO Center= -8.2D-37, -8.7D-37, -5.2D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.393783D-01 Symmetry=ag + MO Center= 4.2D-26, -3.8D-26, -9.8D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.597177D+00 Symmetry=ag + MO Center= 1.4D-25, -3.4D-26, 2.5D-27, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.908583 5 P s 14 2.587627 5 P dxx + 17 2.587628 5 P dyy 19 2.587626 5 P dzz + 2 0.625161 5 P s 1 0.202210 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.968 0.968 0.968 0.968 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.968 0.968 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.051547 -8.186513 -1.865034 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.051420 -8.186398 -1.865022 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.051674 -8.186628 -1.865046 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.617 -0.004 16.670 + 2 2 6 8 b3g -0.617 -0.004 16.671 + 3 2 6 9 b2g -0.617 -0.004 16.671 + 4 1 9 10 b3u -0.417 0.334 20.442 + 5 1 8 10 b2u -0.417 0.334 20.442 + 6 1 7 10 au -0.417 0.334 20.443 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.1 + 2 12 0 0.62E-01 0.33E-01 1.3 + 3 18 0 0.81E-01 0.52E-02 1.3 + 4 24 0 0.94E-02 0.27E-02 1.3 + 5 30 0 0.22E-02 0.42E-04 1.3 + 6 36 5 0.20E-03 0.11E-05 1.3 + 7 37 6 0.78E-04 0.58E-08 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.248559768897 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.293869884 a.u. 7.9966 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.96611 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18286 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06102 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11058 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09914 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09915 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96309 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.18590 + ---------------------------------------------------------------------------- + Root 2 b3g 0.293882679 a.u. 7.9970 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.96611 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18287 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06101 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09914 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08095 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08095 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09915 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.96309 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.18590 + ---------------------------------------------------------------------------- + Root 3 b2g 0.293895475 a.u. 7.9973 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.96610 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18287 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06101 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09914 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09915 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11059 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.96309 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.18590 + ---------------------------------------------------------------------------- + Root 4 b2u 0.461464122 a.u. 12.5571 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.59917 + Transition Moments YY 0.00000 YZ -0.00005 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70527 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70702 + ---------------------------------------------------------------------------- + Root 5 au 0.461464142 a.u. 12.5571 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.92285 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.92220 YZ 0.00000 ZZ 1.84731 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81552 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40771 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40743 + ---------------------------------------------------------------------------- + Root 6 b3u 0.461474316 a.u. 12.5574 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00005 + Transition Moments YY 0.00000 YZ -1.59913 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70440 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70790 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.248559768897 + Excitation energy = 0.293869883527 + Excited state energy = -340.954689885370 + + + Task times cpu: 10.2s wall: 10.2s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 177.6 + Time prior to 1st pass: 177.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2093745673 -3.41D+02 1.68D-02 2.68D-02 178.0 + 4.43D-03 2.11D-03 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2284219232 -1.90D-02 3.37D-03 1.12D-03 178.3 + 2.75D-03 8.68D-04 + d= 0,ls=0.0,diis 3 -341.2293379336 -9.16D-04 1.20D-03 6.82D-05 178.6 + 1.34D-03 8.99D-05 + d= 0,ls=0.0,diis 4 -341.2294626608 -1.25D-04 2.27D-04 1.73D-06 178.9 + 4.03D-04 6.02D-06 + d= 0,ls=0.0,diis 5 -341.2294687450 -6.08D-06 3.03D-05 6.25D-08 179.2 + 3.21D-05 3.19D-08 + d= 0,ls=0.0,diis 6 -341.2294687987 -5.38D-08 2.82D-06 5.87D-10 179.5 + 7.72D-07 5.33D-11 + + + Total DFT energy = -341.229468798712 + One electron energy = -471.629005747984 + Coulomb energy = 153.578906262432 + Exchange-Corr. energy = -23.179369313160 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005297 + + Total iterative time = 1.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.999044D+01 Symmetry=ag + MO Center= -3.2D-15, 6.5D-15, -2.4D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996904 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.563590D+00 Symmetry=ag + MO Center= -5.2D-12, 1.6D-12, 5.2D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050946 5 P s 1 0.300865 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.462211D+00 Symmetry=b2u + MO Center= 3.8D-24, -2.0D-12, 3.1D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998393 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.462211D+00 Symmetry=b3u + MO Center= 5.6D-12, -1.1D-23, -7.6D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998393 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.462210D+00 Symmetry=b1u + MO Center= 5.5D-28, 5.9D-28, -5.1D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998393 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.625699D-01 Symmetry=ag + MO Center= -4.4D-10, 3.5D-10, 6.8D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.567676 5 P s 4 -0.459320 5 P s + 2 0.345871 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.166908D-01 Symmetry=b1u + MO Center= -1.3D-24, -1.3D-24, -6.8D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.790382 5 P pz 13 -0.338624 5 P pz + 7 -0.270703 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.166830D-01 Symmetry=b3u + MO Center= 4.0D-10, -9.4D-21, 7.6D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.790408 5 P px 11 -0.338595 5 P px + 5 -0.270710 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.166752D-01 Symmetry=b2u + MO Center= 7.3D-21, -3.1D-10, -5.9D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.790434 5 P py 12 -0.338565 5 P py + 6 -0.270716 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.378397D-01 Symmetry=b1u + MO Center= 1.3D-26, 1.3D-26, -2.2D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.246169 5 P pz 10 1.100794 5 P pz + 7 -0.263628 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.378666D-01 Symmetry=b3u + MO Center= 4.1D-11, 3.0D-21, -2.4D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.246177 5 P px 8 1.100776 5 P px + 5 -0.263621 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.378934D-01 Symmetry=b2u + MO Center= -2.9D-21, -3.9D-11, 2.3D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.246185 5 P py 9 1.100757 5 P py + 6 -0.263615 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.921931D-01 Symmetry=ag + MO Center= -3.9D-26, -1.9D-25, 5.2D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835003 5 P s 3 1.449341 5 P s + 14 -0.160055 5 P dxx 17 -0.160060 5 P dyy + 19 -0.160050 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.226767D-01 Symmetry=ag + MO Center= 6.9D-28, -8.2D-27, -7.2D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965924 5 P dzz 14 -0.707114 5 P dxx + 17 -0.258804 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.226772D-01 Symmetry=b2g + MO Center= -5.5D-40, -1.3D-42, -4.1D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.226800D-01 Symmetry=b3g + MO Center= 1.2D-50, -3.1D-40, 2.1D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.226829D-01 Symmetry=b1g + MO Center= -1.1D-36, 1.7D-36, -2.0D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.226834D-01 Symmetry=ag + MO Center= -1.2D-26, -2.6D-26, -1.8D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965927 5 P dyy 14 -0.707099 5 P dxx + 19 -0.258834 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.574913D+00 Symmetry=ag + MO Center= -4.2D-26, 3.3D-25, 3.6D-28, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.905528 5 P s 14 2.588236 5 P dxx + 17 2.588236 5 P dyy 19 2.588235 5 P dzz + 2 0.626187 5 P s 1 0.202221 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.996848D+01 Symmetry=ag + MO Center= -3.6D-15, 6.9D-15, -2.4D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996985 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.541874D+00 Symmetry=ag + MO Center= -6.7D-12, 3.6D-12, 4.7D-13, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051200 5 P s 1 0.300721 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.422118D+00 Symmetry=b1u + MO Center= -1.5D-27, -1.5D-27, -4.7D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997827 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.422118D+00 Symmetry=b3u + MO Center= 7.1D-12, -1.1D-23, 1.9D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997827 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.422117D+00 Symmetry=b2u + MO Center= 5.9D-24, -3.9D-12, -1.1D-26, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997827 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.090370D-01 Symmetry=ag + MO Center= 4.1D-27, -3.5D-27, -1.8D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.588806 5 P s 4 -0.475010 5 P s + 2 0.346373 5 P s + + Vector 7 Occ=0.000000D+00 E= 8.998139D-03 Symmetry=b1u + MO Center= -2.5D-11, 1.7D-11, 3.2D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.622910 5 P pz 10 -0.508537 5 P pz + 7 0.201452 5 P pz + + Vector 8 Occ=0.000000D+00 E= 9.015530D-03 Symmetry=b3u + MO Center= -1.1D-12, -2.2D-22, 4.3D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.622875 5 P px 8 -0.508575 5 P px + 5 0.201461 5 P px + + Vector 9 Occ=0.000000D+00 E= 9.032919D-03 Symmetry=b2u + MO Center= -2.0D-22, 1.0D-12, -1.5D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.622841 5 P py 9 -0.508613 5 P py + 6 0.201471 5 P py + + Vector 10 Occ=0.000000D+00 E= 4.176918D-01 Symmetry=b1u + MO Center= -4.0D-27, 2.2D-27, -2.3D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.256112 5 P pz 13 1.131190 5 P pz + 7 -0.321445 5 P pz + + Vector 11 Occ=0.000000D+00 E= 4.177155D-01 Symmetry=b3u + MO Center= 7.6D-13, -2.0D-23, 2.7D-24, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.256097 5 P px 11 1.131209 5 P px + 5 -0.321439 5 P px + + Vector 12 Occ=0.000000D+00 E= 4.177392D-01 Symmetry=b2u + MO Center= 1.8D-23, -6.7D-13, -1.8D-24, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.256081 5 P py 12 1.131228 5 P py + 6 -0.321433 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.425680D-01 Symmetry=ag + MO Center= 5.6D-28, -2.7D-27, -2.2D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830949 5 P s 3 1.428675 5 P s + 14 -0.171481 5 P dxx 17 -0.171481 5 P dyy + 19 -0.171481 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.457092D-01 Symmetry=ag + MO Center= 2.1D-28, -5.4D-29, -9.2D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707103 5 P dxx + 17 -0.258821 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.457099D-01 Symmetry=b2g + MO Center= 2.5D-11, 2.4D-32, -1.8D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.457142D-01 Symmetry=b3g + MO Center= -2.5D-44, -1.7D-11, 1.3D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.457186D-01 Symmetry=b1g + MO Center= -1.5D-37, -3.7D-39, -4.6D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.457193D-01 Symmetry=ag + MO Center= -1.9D-28, 1.7D-28, -6.6D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707111 5 P dxx + 19 -0.258817 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.605074D+00 Symmetry=ag + MO Center= -2.8D-26, 2.9D-27, -1.2D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.908566 5 P s 14 2.587687 5 P dxx + 17 2.587688 5 P dyy 19 2.587687 5 P dzz + 2 0.625479 5 P s 1 0.202296 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.972 0.972 0.972 0.972 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.972 0.972 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.015865 -8.161839 -1.854026 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.015739 -8.161726 -1.854014 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.015990 -8.161952 -1.854038 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.609 0.009 16.818 + 2 2 6 8 b3g -0.609 0.009 16.818 + 3 2 6 9 b2g -0.609 0.009 16.819 + 4 1 9 10 b3u -0.417 0.338 20.531 + 5 1 8 10 b2u -0.417 0.338 20.532 + 6 1 7 10 au -0.417 0.338 20.532 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.2 + 2 12 0 0.63E-01 0.32E-01 1.4 + 3 18 0 0.80E-01 0.52E-02 1.4 + 4 24 0 0.96E-02 0.28E-02 1.4 + 5 30 0 0.20E-02 0.43E-04 1.4 + 6 36 5 0.21E-03 0.10E-05 1.4 + 7 37 6 0.82E-04 0.70E-08 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.229468798712 a.u. + = 3.7501 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.292622964 a.u. 7.9627 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.95898 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17941 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06163 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11235 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10073 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10073 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96427 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.17592 + ---------------------------------------------------------------------------- + Root 2 b3g 0.292635587 a.u. 7.9630 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.95898 Y -0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17941 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06163 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10073 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08225 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08225 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10074 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.96427 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.17592 + ---------------------------------------------------------------------------- + Root 3 b2g 0.292648208 a.u. 7.9634 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.95897 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17942 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06162 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10073 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10073 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11236 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.96427 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.17591 + ---------------------------------------------------------------------------- + Root 4 b2u 0.464519046 a.u. 12.6402 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.59242 + Transition Moments YY 0.00000 YZ 0.00001 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70696 + ---------------------------------------------------------------------------- + Root 5 au 0.464519065 a.u. 12.6402 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.91895 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.91830 YZ 0.00000 ZZ 1.83952 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81547 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40768 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40741 + ---------------------------------------------------------------------------- + Root 6 b3u 0.464529254 a.u. 12.6405 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00001 + Transition Moments YY 0.00000 YZ 1.59239 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70440 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70781 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.229468798712 + Excitation energy = 0.292622963837 + Excited state energy = -340.936845834874 + + + Task times cpu: 11.0s wall: 11.0s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 188.6 + Time prior to 1st pass: 188.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1581702918 -3.41D+02 1.67D-02 2.67D-02 188.9 + 4.27D-03 2.06D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1770509601 -1.89D-02 3.40D-03 1.13D-03 189.2 + 2.73D-03 8.53D-04 + d= 0,ls=0.0,diis 3 -341.1779683824 -9.17D-04 1.18D-03 6.68D-05 189.5 + 1.32D-03 8.80D-05 + d= 0,ls=0.0,diis 4 -341.1780904779 -1.22D-04 2.26D-04 1.72D-06 189.8 + 4.01D-04 6.01D-06 + d= 0,ls=0.0,diis 5 -341.1780965512 -6.07D-06 2.99D-05 6.15D-08 190.1 + 3.16D-05 3.11D-08 + d= 0,ls=0.0,diis 6 -341.1780966039 -5.27D-08 2.80D-06 5.82D-10 190.4 + 7.66D-07 5.21D-11 + + + Total DFT energy = -341.178096603919 + One electron energy = -471.618559009985 + Coulomb energy = 153.567704466521 + Exchange-Corr. energy = -23.127242060455 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005252 + + Total iterative time = 1.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.997949D+01 Symmetry=ag + MO Center= 6.7D-15, -3.7D-15, -2.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996899 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.562345D+00 Symmetry=ag + MO Center= -9.6D-30, 3.0D-30, 3.8D-30, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050996 5 P s 1 0.300894 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.459926D+00 Symmetry=b2u + MO Center= 1.6D-28, 2.8D-15, -1.6D-28, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998387 5 P py + + Vector 4 Occ=1.000000D+00 E=-5.459926D+00 Symmetry=b3u + MO Center= -6.6D-15, -3.7D-28, 3.8D-28, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998387 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.459925D+00 Symmetry=b1u + MO Center= -1.3D-28, -1.3D-28, 2.3D-15, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998387 5 P pz + + Vector 6 Occ=1.000000D+00 E=-8.621397D-01 Symmetry=ag + MO Center= -2.4D-30, -3.3D-30, 2.2D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.564922 5 P s 4 -0.460263 5 P s + 2 0.345594 5 P s + + Vector 7 Occ=1.000000D+00 E=-4.164302D-01 Symmetry=b1u + MO Center= -2.4D-28, -2.4D-28, -1.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.789944 5 P pz 13 -0.339119 5 P pz + 7 -0.270614 5 P pz + + Vector 8 Occ=1.000000D+00 E=-4.164224D-01 Symmetry=b3u + MO Center= 1.2D-16, -2.1D-28, 2.2D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.789970 5 P px 11 -0.339090 5 P px + 5 -0.270620 5 P px + + Vector 9 Occ=1.000000D+00 E=-4.164146D-01 Symmetry=b2u + MO Center= -4.6D-28, 2.7D-16, 4.7D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.789996 5 P py 12 -0.339061 5 P py + 6 -0.270626 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.385385D-01 Symmetry=b1u + MO Center= -9.4D-29, -9.4D-29, -1.5D-16, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.246034 5 P pz 10 1.101109 5 P pz + 7 -0.263745 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.385653D-01 Symmetry=b3u + MO Center= -2.3D-16, 1.4D-28, -1.4D-28, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.246042 5 P px 8 1.101090 5 P px + 5 -0.263738 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.385921D-01 Symmetry=b2u + MO Center= -3.7D-28, 5.9D-16, 3.8D-28, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.246050 5 P py 9 1.101072 5 P py + 6 -0.263732 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.929621D-01 Symmetry=ag + MO Center= 5.6D-31, -9.7D-31, -1.0D-30, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834766 5 P s 3 1.448238 5 P s + 14 -0.160682 5 P dxx 17 -0.160687 5 P dyy + 19 -0.160677 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 8.229760D-01 Symmetry=ag + MO Center= 2.9D-32, 1.2D-32, 5.2D-32, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965924 5 P dzz 14 -0.707114 5 P dxx + 17 -0.258804 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.229765D-01 Symmetry=b2g + MO Center= -4.5D-44, -2.5D-45, -6.4D-44, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.229793D-01 Symmetry=b3g + MO Center= 2.9D-45, 8.8D-44, -4.5D-44, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.229821D-01 Symmetry=b1g + MO Center= -9.2D-44, 8.4D-44, 5.8D-45, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.229826D-01 Symmetry=ag + MO Center= -3.8D-34, 3.9D-33, -7.0D-34, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965927 5 P dyy 14 -0.707099 5 P dxx + 19 -0.258834 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.577506D+00 Symmetry=ag + MO Center= -4.5D-31, 1.4D-30, 5.4D-31, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.906056 5 P s 14 2.588185 5 P dxx + 17 2.588186 5 P dyy 19 2.588184 5 P dzz + 2 0.626256 5 P s 1 0.202255 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.995751D+01 Symmetry=ag + MO Center= 5.9D-15, -2.2D-15, -2.3D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996980 5 P s + + Vector 2 Occ=1.000000D+00 E=-7.540621D+00 Symmetry=ag + MO Center= 3.8D-12, -6.3D-12, 5.4D-13, r^2= 8.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051255 5 P s 1 0.300751 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.419818D+00 Symmetry=b1u + MO Center= -6.4D-28, -6.9D-28, -5.3D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997822 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.419817D+00 Symmetry=b3u + MO Center= -3.3D-12, 4.6D-24, -3.0D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997822 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.419816D+00 Symmetry=b2u + MO Center= -8.1D-24, 5.8D-12, 6.1D-27, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997822 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.083411D-01 Symmetry=ag + MO Center= 7.6D-27, -6.7D-27, 1.7D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.586626 5 P s 4 -0.475123 5 P s + 2 0.346104 5 P s + + Vector 7 Occ=0.000000D+00 E= 9.746196D-03 Symmetry=b1u + MO Center= -1.2D-28, -1.2D-28, -1.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.622643 5 P pz 10 -0.508833 5 P pz + 7 0.201536 5 P pz + + Vector 8 Occ=0.000000D+00 E= 9.763582D-03 Symmetry=b3u + MO Center= -1.1D-12, 6.1D-23, -4.3D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.622609 5 P px 8 -0.508871 5 P px + 5 0.201546 5 P px + + Vector 9 Occ=0.000000D+00 E= 9.780967D-03 Symmetry=b2u + MO Center= -5.6D-23, 1.0D-12, 4.3D-26, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.622574 5 P py 9 -0.508909 5 P py + 6 0.201556 5 P py + + Vector 10 Occ=0.000000D+00 E= 4.185915D-01 Symmetry=b1u + MO Center= -2.0D-28, -2.1D-28, -5.8D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.255993 5 P pz 13 1.131336 5 P pz + 7 -0.321407 5 P pz + + Vector 11 Occ=0.000000D+00 E= 4.186152D-01 Symmetry=b3u + MO Center= 5.8D-13, -1.5D-23, 1.0D-26, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.255977 5 P px 11 1.131355 5 P px + 5 -0.321401 5 P px + + Vector 12 Occ=0.000000D+00 E= 4.186388D-01 Symmetry=b2u + MO Center= 1.2D-23, -4.9D-13, -9.1D-27, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.255962 5 P py 12 1.131374 5 P py + 6 -0.321395 5 P py + + Vector 13 Occ=0.000000D+00 E= 4.439336D-01 Symmetry=ag + MO Center= -7.4D-27, 9.7D-27, 2.6D-29, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830918 5 P s 3 1.427579 5 P s + 14 -0.171977 5 P dxx 17 -0.171977 5 P dyy + 19 -0.171977 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 9.462091D-01 Symmetry=ag + MO Center= 4.3D-28, -1.1D-28, -7.3D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707103 5 P dxx + 17 -0.258821 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 9.462099D-01 Symmetry=b2g + MO Center= -6.8D-44, -7.0D-45, -6.5D-42, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 9.462142D-01 Symmetry=b3g + MO Center= 1.1D-44, -2.3D-43, 8.2D-42, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 9.462185D-01 Symmetry=b1g + MO Center= -1.3D-38, 1.7D-39, 1.1D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 9.462192D-01 Symmetry=ag + MO Center= 4.1D-28, -5.7D-28, -7.7D-31, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707111 5 P dxx + 19 -0.258817 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.607917D+00 Symmetry=ag + MO Center= -3.8D-27, 7.7D-27, 1.1D-28, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.909041 5 P s 14 2.587647 5 P dxx + 17 2.587648 5 P dyy 19 2.587646 5 P dzz + 2 0.625544 5 P s 1 0.202326 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.972 0.972 0.972 0.972 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.972 0.972 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.021845 -8.167616 -1.854229 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.021720 -8.167503 -1.854217 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.021971 -8.167729 -1.854241 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.608 0.010 16.819 + 2 2 6 8 b3g -0.608 0.010 16.819 + 3 2 6 9 b2g -0.608 0.010 16.820 + 4 1 9 10 b3u -0.416 0.339 20.543 + 5 1 8 10 b2u -0.416 0.339 20.544 + 6 1 7 10 au -0.416 0.339 20.544 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.2 + 2 12 0 0.64E-01 0.33E-01 1.4 + 3 18 0 0.80E-01 0.52E-02 1.4 + 4 24 0 0.97E-02 0.28E-02 1.4 + 5 30 0 0.20E-02 0.46E-04 1.4 + 6 36 5 0.22E-03 0.11E-05 1.4 + 7 37 6 0.85E-04 0.77E-08 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.178096603919 a.u. + = 3.7501 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.289911639 a.u. 7.8889 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.95976 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17803 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06148 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11204 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10046 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10046 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.96430 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.17634 + ---------------------------------------------------------------------------- + Root 2 b3g 0.289924246 a.u. 7.8892 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.95975 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17804 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06147 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10046 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08203 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08203 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10047 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.96430 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.17634 + ---------------------------------------------------------------------------- + Root 3 b2g 0.289936852 a.u. 7.8896 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.95974 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17804 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06147 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10046 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10046 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11206 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.96430 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.17633 + ---------------------------------------------------------------------------- + Root 4 b2u 0.464868853 a.u. 12.6497 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.59370 + Transition Moments YY 0.00000 YZ -0.00001 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70525 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70695 + ---------------------------------------------------------------------------- + Root 5 au 0.464868872 a.u. 12.6497 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.91969 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.91903 YZ 0.00000 ZZ -1.84100 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81546 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40768 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40740 + ---------------------------------------------------------------------------- + Root 6 b3u 0.464879048 a.u. 12.6500 eV + = 3.7555 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00001 + Transition Moments YY 0.00000 YZ -1.59367 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70440 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70780 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.178096603919 + Excitation energy = 0.289911638934 + Excited state energy = -340.888184964985 + + + Task times cpu: 10.8s wall: 10.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 199.4 + Time prior to 1st pass: 199.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1712155641 -3.41D+02 2.44D-02 3.81D-02 199.7 + 7.79D-03 1.81D-02 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1891068365 -1.79D-02 7.16D-03 3.12D-03 200.0 + 5.81D-03 2.51D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1912781967 -2.17D-03 1.31D-03 1.72D-04 200.4 + 6.31D-04 1.14D-04 + d= 0,ls=0.0,diis 4 -341.1913605222 -8.23D-05 4.82D-05 1.03D-07 200.7 + 1.23D-04 6.66D-07 + d= 0,ls=0.0,diis 5 -341.1913610236 -5.01D-07 3.09D-06 3.81D-10 201.0 + 9.94D-06 3.52D-09 + + + Total DFT energy = -341.191361023614 + One electron energy = -471.471655324696 + Coulomb energy = 153.388074224819 + Exchange-Corr. energy = -23.107779923736 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005327 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.710986D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996751 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.594509D+00 Symmetry=ag + MO Center= -5.7D-11, 4.5D-11, 2.3D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043641 5 P s 1 0.298364 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.756802D+00 Symmetry=b1u + MO Center= 7.2D-25, 7.2D-25, -2.4D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995780 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.756802D+00 Symmetry=b3u + MO Center= 5.2D-11, 9.1D-22, -1.6D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995780 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.756801D+00 Symmetry=b2u + MO Center= -7.3D-22, -4.1D-11, 1.3D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995780 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.066219D-01 Symmetry=ag + MO Center= 3.1D-09, -2.9D-09, 1.6D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610205 5 P s 4 -0.440419 5 P s + 2 0.357469 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.691293D-01 Symmetry=b1u + MO Center= -6.1D-22, -6.1D-22, -1.6D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.784327 5 P pz 13 -0.345404 5 P pz + 7 -0.274583 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.691190D-01 Symmetry=b3u + MO Center= -3.1D-09, 3.0D-19, -1.2D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.784355 5 P px 11 -0.345373 5 P px + 5 -0.274590 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.691087D-01 Symmetry=b2u + MO Center= -2.8D-19, 2.8D-09, 1.1D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.784383 5 P py 12 -0.345341 5 P py + 6 -0.274597 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.246553D-01 Symmetry=b1u + MO Center= -4.3D-23, -4.3D-23, 2.9D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244307 5 P pz 10 1.105041 5 P pz + 7 -0.269433 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.246839D-01 Symmetry=b3u + MO Center= -8.2D-11, -2.8D-20, 1.1D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244316 5 P px 8 1.105021 5 P px + 5 -0.269426 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.247126D-01 Symmetry=b2u + MO Center= 1.1D-20, 3.5D-11, -3.7D-22, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244324 5 P py 9 1.105002 5 P py + 6 -0.269419 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.620026D-01 Symmetry=ag + MO Center= -1.5D-24, -1.1D-24, -5.9D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839627 5 P s 3 1.502543 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.144810D-01 Symmetry=ag + MO Center= -2.1D-26, 6.3D-26, -2.5D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.144816D-01 Symmetry=b2g + MO Center= -3.4D-37, 1.1D-40, -4.7D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.144848D-01 Symmetry=b3g + MO Center= 4.4D-41, -3.4D-37, 4.6D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.144880D-01 Symmetry=b1g + MO Center= -1.7D-34, 1.2D-34, -2.7D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.144885D-01 Symmetry=ag + MO Center= -1.6D-25, -1.6D-25, -4.8D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.216417D+00 Symmetry=ag + MO Center= -2.9D-25, 6.6D-26, -1.2D-26, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888599 5 P s 14 2.590019 5 P dxx + 17 2.590020 5 P dyy 19 2.590018 5 P dzz + 2 0.631168 5 P s 1 0.203663 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.709627D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996786 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.580749D+00 Symmetry=ag + MO Center= -4.6D-11, 3.8D-11, 1.2D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044013 5 P s 1 0.298401 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.735935D+00 Symmetry=b1u + MO Center= 3.2D-25, 3.2D-25, -1.2D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996127 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.735934D+00 Symmetry=b3u + MO Center= 4.2D-11, 6.4D-22, -1.1D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996127 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.735933D+00 Symmetry=b2u + MO Center= -5.3D-22, -3.5D-11, 9.5D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996127 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.771343D-01 Symmetry=ag + MO Center= 3.9D-26, -3.7D-26, 3.0D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640898 5 P s 4 -0.457300 5 P s + 2 0.360150 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.081096D-01 Symmetry=b1u + MO Center= -4.7D-26, -4.7D-26, 5.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.685172 5 P pz 13 -0.452403 5 P pz + 7 -0.249256 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.080957D-01 Symmetry=b3u + MO Center= 1.5D-11, 7.3D-21, -1.3D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.685205 5 P px 11 -0.452369 5 P px + 5 -0.249264 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.080818D-01 Symmetry=b2u + MO Center= -6.9D-21, -1.4D-11, 1.2D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.685238 5 P py 12 -0.452335 5 P py + 6 -0.249272 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.835468D-01 Symmetry=b1u + MO Center= -4.8D-26, -4.8D-26, 1.3D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209519 5 P pz 10 1.169125 5 P pz + 7 -0.291843 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.835740D-01 Symmetry=b3u + MO Center= -1.1D-11, -2.3D-21, 4.1D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209532 5 P px 8 1.169106 5 P px + 5 -0.291836 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.836013D-01 Symmetry=b2u + MO Center= 2.4D-21, 1.2D-11, -4.3D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209544 5 P py 9 1.169087 5 P py + 6 -0.291829 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.267591D-01 Symmetry=ag + MO Center= 8.0D-26, -8.8D-27, -4.6D-30, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835501 5 P s 3 1.520599 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.249986D-01 Symmetry=ag + MO Center= -4.5D-27, 5.1D-27, -6.0D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.249994D-01 Symmetry=b2g + MO Center= -7.4D-41, -2.1D-43, -3.3D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.250041D-01 Symmetry=b3g + MO Center= 6.7D-43, 7.3D-41, -6.3D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.250089D-01 Symmetry=b1g + MO Center= 5.2D-36, 5.4D-37, -2.1D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.250097D-01 Symmetry=ag + MO Center= 5.6D-27, 1.1D-26, -9.6D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.270983D+00 Symmetry=ag + MO Center= 1.6D-26, 4.1D-26, -8.8D-29, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880700 5 P s 14 2.590380 5 P dxx + 17 2.590381 5 P dyy 19 2.590379 5 P dzz + 2 0.628676 5 P s 1 0.202891 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 0.996 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.996 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.035065 -8.201682 -1.833383 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.034927 -8.201558 -1.833370 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.035202 -8.201807 -1.833396 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.477 -0.108 10.042 + 2 2 6 8 b3g -0.477 -0.108 10.042 + 3 2 6 9 b2g -0.477 -0.108 10.042 + 4 1 9 10 b3u -0.269 0.225 13.436 + 5 1 8 10 b2u -0.269 0.225 13.436 + 6 1 7 10 au -0.269 0.225 13.437 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.3 + 2 12 0 0.30E-01 0.28E-01 1.5 + 3 18 0 0.57E-02 0.28E-02 1.5 + 4 24 2 0.11E-02 0.14E-04 1.5 + 5 28 6 0.50E-04 0.42E-06 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.191361023614 a.u. + = 3.7501 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.306310552 a.u. 8.3351 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.93894 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18003 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06543 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11434 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10252 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10252 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97920 + ---------------------------------------------------------------------------- + Root 2 b3g 0.306323106 a.u. 8.3355 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.93894 Y 0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18004 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06542 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10252 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08371 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08370 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10252 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97920 + ---------------------------------------------------------------------------- + Root 3 b2g 0.306335659 a.u. 8.3358 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.93893 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18004 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06541 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10252 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10252 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11435 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97920 + ---------------------------------------------------------------------------- + Root 4 b2u 0.426007204 a.u. 11.5923 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.63120 + Transition Moments YY 0.00000 YZ -0.00003 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70567 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70784 + ---------------------------------------------------------------------------- + Root 5 au 0.426007229 a.u. 11.5923 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.94189 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.94044 YZ 0.00000 ZZ -1.88421 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81620 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40824 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40763 + ---------------------------------------------------------------------------- + Root 6 b3u 0.426016614 a.u. 11.5925 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00003 + Transition Moments YY 0.00000 YZ 1.63116 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70459 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70892 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.191361023614 + Excitation energy = 0.306310551611 + Excited state energy = -340.885050472003 + + + Task times cpu: 8.7s wall: 8.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 208.1 + Time prior to 1st pass: 208.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.0493898129 -3.41D+02 1.98D-02 2.63D-02 208.4 + 6.83D-03 8.46D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.0664015532 -1.70D-02 3.15D-03 9.81D-04 208.6 + 4.36D-03 1.70D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.0672255436 -8.24D-04 7.02D-04 3.44D-05 208.9 + 4.60D-04 2.10D-05 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.0672617527 -3.62D-05 1.43D-04 5.93D-07 209.1 + 2.84D-04 2.84D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.0672642759 -2.52D-06 1.30D-05 9.01D-09 209.4 + 1.40D-05 5.74D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.0672642841 -8.23D-09 6.73D-07 2.46D-11 209.6 + 1.93D-07 2.51D-12 + + + Total DFT energy = -341.067264284120 + One electron energy = -471.447222385497 + Coulomb energy = 153.367955355920 + Exchange-Corr. energy = -22.987997254543 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005075 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.831972D+01 Symmetry=ag + MO Center= 1.6D-16, 6.7D-17, -7.7D-17, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996848 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.974670D+00 Symmetry=ag + MO Center= -4.4D-33, -3.6D-33, 3.7D-33, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046259 5 P s 1 0.299190 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.031782D+00 Symmetry=b1u + MO Center= -2.0D-31, -2.0D-31, 8.8D-17, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996743 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.031782D+00 Symmetry=b3u + MO Center= -1.4D-16, -4.7D-31, 3.2D-31, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996743 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.031782D+00 Symmetry=b2u + MO Center= -2.7D-31, -8.0D-17, 1.9D-31, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996743 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.957959D-01 Symmetry=ag + MO Center= -1.1D-32, -2.2D-32, 6.5D-33, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.605923 5 P s 4 -0.445591 5 P s + 2 0.354261 5 P s + + Vector 7 Occ=1.000000D+00 E=-3.129745D-01 Symmetry=b1u + MO Center= 4.4D-12, -6.2D-13, -8.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.780647 5 P pz 13 -0.349566 5 P pz + 7 -0.271724 5 P pz + + Vector 8 Occ=1.000000D+00 E=-3.129652D-01 Symmetry=b3u + MO Center= 2.7D-18, -8.8D-26, -1.2D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.780675 5 P px 11 -0.349535 5 P px + 5 -0.271731 5 P px + + Vector 9 Occ=1.000000D+00 E=-3.129560D-01 Symmetry=b2u + MO Center= -4.4D-26, 2.0D-17, 8.5D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.780702 5 P py 12 -0.349503 5 P py + 6 -0.271738 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.769636D-01 Symmetry=b1u + MO Center= -1.0D-11, -2.5D-13, -2.8D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.243145 5 P pz 10 1.107680 5 P pz + 7 -0.268772 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.769912D-01 Symmetry=b3u + MO Center= -2.7D-17, 5.4D-29, -1.8D-24, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.243154 5 P px 8 1.107661 5 P px + 5 -0.268765 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.770187D-01 Symmetry=b2u + MO Center= 3.9D-29, -6.3D-18, -3.1D-26, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243163 5 P py 9 1.107641 5 P py + 6 -0.268758 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.255643D-01 Symmetry=ag + MO Center= -1.6D-25, -8.7D-29, 2.8D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838402 5 P s 3 1.485677 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.168046D-01 Symmetry=ag + MO Center= -1.7D-24, -6.9D-25, 1.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.168051D-01 Symmetry=b2g + MO Center= 6.1D-12, -2.9D-20, 1.1D-21, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.168081D-01 Symmetry=b3g + MO Center= 4.2D-21, 8.7D-13, 9.1D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.168111D-01 Symmetry=b1g + MO Center= 2.0D-26, 4.0D-26, 4.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.168116D-01 Symmetry=ag + MO Center= 1.5D-25, -2.0D-25, 7.7D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.371352D+00 Symmetry=ag + MO Center= -1.0D-26, -2.8D-29, -1.0D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893152 5 P s 14 2.589532 5 P dxx + 17 2.589533 5 P dyy 19 2.589531 5 P dzz + 2 0.628915 5 P s 1 0.202939 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.830263D+01 Symmetry=ag + MO Center= 1.6D-14, 7.2D-15, -8.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996903 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.957907D+00 Symmetry=ag + MO Center= 4.0D-12, -3.2D-12, 5.7D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046392 5 P s 1 0.299084 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.003303D+00 Symmetry=b1u + MO Center= -5.5D-27, -5.5D-27, -5.6D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996590 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.003302D+00 Symmetry=b3u + MO Center= -4.6D-12, -1.4D-24, -2.6D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996590 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.003301D+00 Symmetry=b2u + MO Center= 9.1D-25, 2.9D-12, 2.1D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996590 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.193293D-01 Symmetry=ag + MO Center= -1.0D-27, 1.8D-27, -5.2D-32, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631646 5 P s 4 -0.473053 5 P s + 2 0.356714 5 P s + + Vector 7 Occ=0.000000D+00 E=-5.117953D-02 Symmetry=b1u + MO Center= -1.4D-27, -1.4D-27, 1.4D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.575658 5 P pz 13 -0.560867 5 P pz + 7 -0.220711 5 P pz + + Vector 8 Occ=0.000000D+00 E=-5.116365D-02 Symmetry=b3u + MO Center= 4.7D-13, 5.0D-24, 1.1D-25, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.575696 5 P px 11 -0.560831 5 P px + 5 -0.220720 5 P px + + Vector 9 Occ=0.000000D+00 E=-5.114777D-02 Symmetry=b2u + MO Center= -1.0D-23, -9.2D-13, -2.0D-25, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.575735 5 P py 12 -0.560795 5 P py + 6 -0.220730 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.320046D-01 Symmetry=b1u + MO Center= -1.8D-27, -1.8D-27, -1.7D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.226772 5 P pz 13 1.163200 5 P pz + 7 -0.312513 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.320295D-01 Symmetry=b3u + MO Center= 5.8D-14, 3.1D-25, -2.3D-27, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.226754 5 P px 11 1.163217 5 P px + 5 -0.312506 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.320544D-01 Symmetry=b2u + MO Center= 5.8D-24, 1.2D-12, 1.2D-25, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.226736 5 P py 12 1.163235 5 P py + 6 -0.312499 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.703160D-01 Symmetry=ag + MO Center= -1.2D-27, 5.3D-27, -2.1D-29, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831537 5 P s 3 1.489307 5 P s + + Vector 14 Occ=0.000000D+00 E= 8.311208D-01 Symmetry=ag + MO Center= -6.3D-29, -3.4D-29, -1.5D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.311215D-01 Symmetry=b2g + MO Center= -1.7D-42, -2.5D-44, 3.7D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.311261D-01 Symmetry=b3g + MO Center= -5.2D-45, -1.3D-42, -9.3D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.311306D-01 Symmetry=b1g + MO Center= -1.1D-38, 1.2D-39, 5.9D-43, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.311314D-01 Symmetry=ag + MO Center= -2.3D-28, -3.1D-28, -2.0D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.410622D+00 Symmetry=ag + MO Center= -4.6D-25, -1.7D-26, -2.2D-29, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889571 5 P s 14 2.589489 5 P dxx + 17 2.589490 5 P dyy 19 2.589488 5 P dzz + 2 0.626938 5 P s 1 0.202503 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.985 0.985 0.985 0.985 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.985 0.985 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.098441 -8.245811 -1.852630 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.098305 -8.245687 -1.852618 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.098577 -8.245935 -1.852643 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.519 -0.051 12.739 + 2 2 6 8 b3g -0.519 -0.051 12.739 + 3 2 6 9 b2g -0.519 -0.051 12.740 + 4 1 9 10 b3u -0.313 0.277 16.053 + 5 1 8 10 b2u -0.313 0.277 16.053 + 6 1 7 10 au -0.313 0.277 16.053 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.1 + 2 12 0 0.50E-01 0.26E-01 1.3 + 3 18 0 0.31E-01 0.50E-02 1.3 + 4 24 0 0.52E-02 0.40E-03 1.3 + 5 30 5 0.37E-03 0.11E-04 1.3 + 6 31 6 0.44E-04 0.26E-07 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.067264284120 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.302977475 a.u. 8.2444 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.95124 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18277 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06278 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11101 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09953 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09954 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97623 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.09668 + ---------------------------------------------------------------------------- + Root 2 b3g 0.302990557 a.u. 8.2448 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.95123 Y -0.00002 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18277 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06277 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09953 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08127 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08127 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09954 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97623 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.09668 + ---------------------------------------------------------------------------- + Root 3 b2g 0.303003639 a.u. 8.2452 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.95122 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18278 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06277 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09953 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09954 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11102 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97623 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.09667 + ---------------------------------------------------------------------------- + Root 4 b2u 0.432176073 a.u. 11.7601 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.62857 + Transition Moments YY 0.00000 YZ -0.00003 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70541 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70766 + ---------------------------------------------------------------------------- + Root 5 au 0.432176100 a.u. 11.7601 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.94006 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.93926 YZ 0.00000 ZZ -1.88111 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81593 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40799 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40766 + ---------------------------------------------------------------------------- + Root 6 b3u 0.432185592 a.u. 11.7604 eV + = 3.7535 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00003 + Transition Moments YY 0.00000 YZ 1.62853 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70428 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70878 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.067264284120 + Excitation energy = 0.302977474511 + Excited state energy = -340.764286809609 + + + Task times cpu: 8.6s wall: 8.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 216.7 + Time prior to 1st pass: 216.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2168769130 -3.41D+02 2.49D-02 4.05D-02 217.0 + 8.90D-03 2.26D-02 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2343724920 -1.75D-02 8.05D-03 3.71D-03 217.3 + 6.44D-03 2.85D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2370141048 -2.64D-03 1.60D-03 2.53D-04 217.6 + 8.46D-04 1.59D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2371430993 -1.29D-04 4.16D-05 7.89D-08 217.8 + 1.02D-04 4.72D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2371434312 -3.32D-07 9.68D-07 3.09D-10 218.1 + 8.74D-06 3.25D-09 + + + Total DFT energy = -341.237143431152 + One electron energy = -471.440344677071 + Coulomb energy = 153.352585737157 + Exchange-Corr. energy = -23.149384491238 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005320 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.713088D+01 Symmetry=ag + MO Center= -1.7D-14, -1.3D-14, 1.6D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996756 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.590957D+00 Symmetry=ag + MO Center= -1.6D-11, 1.3D-11, -3.1D-13, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043112 5 P s 1 0.298171 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.757240D+00 Symmetry=b1u + MO Center= -2.6D-26, -2.6D-26, 2.8D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995676 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.757240D+00 Symmetry=b3u + MO Center= 1.0D-11, 1.8D-22, -6.0D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995676 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.757240D+00 Symmetry=b2u + MO Center= -1.7D-22, -9.8D-12, 5.9D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995676 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.995573D-01 Symmetry=ag + MO Center= 7.7D-27, -7.4D-27, -9.4D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.629390 5 P s 4 -0.433725 5 P s + 2 0.359575 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.612859D-01 Symmetry=b1u + MO Center= 7.5D-12, -6.4D-13, 7.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.781924 5 P pz 13 -0.348104 5 P pz + 7 -0.274185 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.612756D-01 Symmetry=b3u + MO Center= 1.9D-11, 1.0D-20, -5.2D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.781953 5 P px 11 -0.348072 5 P px + 5 -0.274192 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.612652D-01 Symmetry=b2u + MO Center= -9.4D-21, -1.8D-11, 1.8D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.781981 5 P py 12 -0.348041 5 P py + 6 -0.274199 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.235065D-01 Symmetry=b1u + MO Center= -1.9D-11, -2.6D-13, 2.5D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.243554 5 P pz 10 1.106738 5 P pz + 7 -0.270223 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.235350D-01 Symmetry=b3u + MO Center= -1.4D-11, -3.0D-21, 1.2D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.243563 5 P px 8 1.106718 5 P px + 5 -0.270216 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.235634D-01 Symmetry=b2u + MO Center= 3.1D-21, 1.5D-11, -2.7D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243572 5 P py 9 1.106698 5 P py + 6 -0.270209 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.645337D-01 Symmetry=ag + MO Center= -2.7D-25, 5.3D-26, -2.5D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841204 5 P s 3 1.509785 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.215310D-01 Symmetry=ag + MO Center= -3.5D-27, -1.4D-27, -1.1D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707110 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.215315D-01 Symmetry=b2g + MO Center= 1.1D-11, -6.2D-34, -7.4D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.215348D-01 Symmetry=b3g + MO Center= -6.1D-45, 9.0D-13, -3.5D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.215380D-01 Symmetry=b1g + MO Center= 6.8D-37, 5.9D-36, -7.2D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.215386D-01 Symmetry=ag + MO Center= -1.2D-27, 3.2D-27, -8.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.212673D+00 Symmetry=ag + MO Center= 5.5D-26, -2.2D-26, 2.4D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884756 5 P s 14 2.590285 5 P dxx + 17 2.590286 5 P dyy 19 2.590284 5 P dzz + 2 0.630842 5 P s 1 0.203498 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.711721D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996791 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.577803D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043199 5 P s 1 0.298111 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.737141D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995844 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.737140D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995844 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.737139D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995844 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.839206D-01 Symmetry=ag + MO Center= 1.2D-09, -1.2D-09, 4.7D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.652472 5 P s 4 -0.463888 5 P s + 2 0.362552 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.182175D-01 Symmetry=b1u + MO Center= 9.3D-24, 9.3D-24, -4.7D-12, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.660923 5 P pz 13 -0.477238 5 P pz + 7 -0.243685 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.182034D-01 Symmetry=b3u + MO Center= -1.2D-09, -7.0D-20, 2.3D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.660958 5 P px 11 -0.477202 5 P px + 5 -0.243693 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.181892D-01 Symmetry=b2u + MO Center= 7.1D-20, 1.2D-09, -2.4D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.660993 5 P py 12 -0.477167 5 P py + 6 -0.243702 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.633611D-01 Symmetry=b1u + MO Center= -5.3D-25, -5.3D-25, -3.3D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.199936 5 P pz 10 1.182992 5 P pz + 7 -0.297457 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.633877D-01 Symmetry=b3u + MO Center= -4.6D-12, 2.3D-20, -7.5D-22, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.199950 5 P px 8 1.182973 5 P px + 5 -0.297449 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.634144D-01 Symmetry=b2u + MO Center= -2.5D-20, 5.1D-12, 8.2D-22, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.199964 5 P py 9 1.182953 5 P py + 6 -0.297442 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.063880D-01 Symmetry=ag + MO Center= -3.4D-25, 4.1D-25, -8.7D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833847 5 P s 3 1.527367 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.203654D-01 Symmetry=ag + MO Center= 5.3D-26, -4.1D-26, -3.2D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.203662D-01 Symmetry=b2g + MO Center= -1.1D-39, -3.0D-41, -3.1D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.203708D-01 Symmetry=b3g + MO Center= -3.1D-41, -1.9D-39, 1.2D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.203754D-01 Symmetry=b1g + MO Center= -1.7D-35, 5.6D-36, -2.8D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.203762D-01 Symmetry=ag + MO Center= -1.9D-27, 4.5D-26, 6.3D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.256167D+00 Symmetry=ag + MO Center= -1.6D-25, -1.9D-25, 4.8D-29, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.877716 5 P s 14 2.590480 5 P dxx + 17 2.590481 5 P dyy 19 2.590479 5 P dzz + 2 0.628430 5 P s 1 0.202817 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.994 0.994 0.994 0.994 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.994 0.994 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.059784 -8.217966 -1.841817 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.059644 -8.217840 -1.841805 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.059923 -8.218093 -1.841830 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.484 -0.118 9.951 + 2 2 6 8 b3g -0.484 -0.118 9.952 + 3 2 6 9 b2g -0.484 -0.118 9.952 + 4 1 9 10 b3u -0.261 0.224 13.191 + 5 1 8 10 b2u -0.261 0.224 13.192 + 6 1 7 10 au -0.261 0.224 13.192 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.1 + 2 12 0 0.26E-01 0.29E-01 1.4 + 3 18 0 0.45E-02 0.31E-02 1.4 + 4 24 2 0.84E-03 0.13E-04 1.4 + 5 28 6 0.47E-04 0.22E-06 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.237143431152 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.314634366 a.u. 8.5616 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.94467 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18719 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06378 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11063 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.09919 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.09920 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.98083 + ---------------------------------------------------------------------------- + Root 2 b3g 0.314647384 a.u. 8.5620 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.94467 Y -0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18719 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06378 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09919 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08099 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08099 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09920 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.98083 + ---------------------------------------------------------------------------- + Root 3 b2g 0.314660402 a.u. 8.5623 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.94466 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18720 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06377 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09920 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09920 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11065 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.98083 + ---------------------------------------------------------------------------- + Root 4 b2u 0.419147487 a.u. 11.4056 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.63529 + Transition Moments YY 0.00000 YZ -0.00004 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70550 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70809 + ---------------------------------------------------------------------------- + Root 5 au 0.419147516 a.u. 11.4056 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.94434 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.94284 YZ 0.00000 ZZ 1.88888 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81623 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40829 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40766 + ---------------------------------------------------------------------------- + Root 6 b3u 0.419156724 a.u. 11.4058 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00004 + Transition Moments YY 0.00000 YZ -1.63524 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70420 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70939 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.237143431152 + Excitation energy = 0.314634365900 + Excited state energy = -340.922509065252 + + + Task times cpu: 7.9s wall: 7.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 224.6 + Time prior to 1st pass: 224.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.4892843295 -3.41D+02 2.46D-02 3.77D-02 224.9 + 8.06D-03 1.80D-02 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.5071245212 -1.78D-02 7.25D-03 3.20D-03 225.2 + 5.99D-03 2.64D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.5094100903 -2.29D-03 1.32D-03 1.74D-04 225.5 + 6.43D-04 1.16D-04 + d= 0,ls=0.0,diis 4 -341.5094936172 -8.35D-05 4.72D-05 9.87D-08 225.8 + 1.20D-04 6.21D-07 + d= 0,ls=0.0,diis 5 -341.5094940829 -4.66D-07 2.79D-06 3.22D-10 226.0 + 9.07D-06 2.92D-09 + + + Total DFT energy = -341.509494082903 + One electron energy = -471.472162932177 + Coulomb energy = 153.388480070453 + Exchange-Corr. energy = -23.425811221179 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005392 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.713840D+01 Symmetry=ag + MO Center= -7.0D-14, -1.8D-14, 4.1D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996779 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.617214D+00 Symmetry=ag + MO Center= -5.3D-11, 3.6D-11, 5.7D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043662 5 P s 1 0.298311 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.776835D+00 Symmetry=b1u + MO Center= 1.1D-24, 1.1D-24, -5.7D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995713 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.776835D+00 Symmetry=b3u + MO Center= 4.8D-11, 7.2D-22, -9.8D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995713 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.776835D+00 Symmetry=b2u + MO Center= -4.9D-22, -3.2D-11, 6.7D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995713 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.252633D-01 Symmetry=ag + MO Center= 2.7D-09, -2.6D-09, 2.1D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.618365 5 P s 4 -0.437871 5 P s + 2 0.358176 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.870789D-01 Symmetry=b1u + MO Center= -2.4D-22, -2.4D-22, -2.1D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.784321 5 P pz 13 -0.345409 5 P pz + 7 -0.274709 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.870686D-01 Symmetry=b3u + MO Center= -2.6D-09, 2.3D-19, -3.0D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.784349 5 P px 11 -0.345378 5 P px + 5 -0.274716 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.870583D-01 Symmetry=b2u + MO Center= -2.3D-19, 2.5D-09, 3.0D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.784377 5 P py 12 -0.345346 5 P py + 6 -0.274722 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.057900D-01 Symmetry=b1u + MO Center= -1.1D-23, -1.1D-23, 2.4D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244305 5 P pz 10 1.105043 5 P pz + 7 -0.269555 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.058188D-01 Symmetry=b3u + MO Center= -9.0D-11, -2.8D-20, 3.7D-22, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244314 5 P px 8 1.105023 5 P px + 5 -0.269548 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.058476D-01 Symmetry=b2u + MO Center= 1.2D-20, 4.1D-11, -1.6D-22, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244323 5 P py 9 1.105003 5 P py + 6 -0.269541 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.412903D-01 Symmetry=ag + MO Center= -3.1D-25, 4.7D-25, -7.5D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840232 5 P s 3 1.504815 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.962606D-01 Symmetry=ag + MO Center= 2.1D-25, 2.0D-27, 5.4D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258808 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.962612D-01 Symmetry=b2g + MO Center= 9.6D-39, 7.8D-41, -2.0D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.962644D-01 Symmetry=b3g + MO Center= -1.4D-41, 1.1D-37, 6.8D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.962676D-01 Symmetry=b1g + MO Center= -2.6D-35, -3.3D-36, 3.9D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.962682D-01 Symmetry=ag + MO Center= -9.2D-26, -2.3D-25, -9.7D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707102 5 P dxx + 19 -0.258830 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.195516D+00 Symmetry=ag + MO Center= -8.2D-26, -1.1D-25, 6.4D-27, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887167 5 P s 14 2.590109 5 P dxx + 17 2.590110 5 P dyy 19 2.590108 5 P dzz + 2 0.630748 5 P s 1 0.203489 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.712495D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996814 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.603694D+00 Symmetry=ag + MO Center= -4.1D-11, 2.9D-11, 4.6D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043996 5 P s 1 0.298335 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.756280D+00 Symmetry=b1u + MO Center= 2.2D-25, 2.2D-25, -4.6D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996028 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.756279D+00 Symmetry=b3u + MO Center= 3.7D-11, 4.7D-22, -1.8D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996028 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.756278D+00 Symmetry=b2u + MO Center= -3.4D-22, -2.6D-11, 1.3D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996029 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.005129D-01 Symmetry=ag + MO Center= 2.9D-09, -2.7D-09, 3.9D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643466 5 P s 4 -0.461087 5 P s + 2 0.360687 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.328449D-01 Symmetry=b1u + MO Center= 1.7D-24, 1.7D-24, -4.0D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.674186 5 P pz 13 -0.463716 5 P pz + 7 -0.246686 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.328308D-01 Symmetry=b3u + MO Center= -2.9D-09, 1.6D-19, 1.1D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.674220 5 P px 11 -0.463681 5 P px + 5 -0.246695 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.328167D-01 Symmetry=b2u + MO Center= -1.4D-19, 2.7D-09, -9.7D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.674254 5 P py 12 -0.463646 5 P py + 6 -0.246703 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.554131D-01 Symmetry=b1u + MO Center= 2.2D-25, 2.2D-25, 1.3D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.205226 5 P pz 10 1.175491 5 P pz + 7 -0.294350 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.554405D-01 Symmetry=b3u + MO Center= -6.1D-12, 3.8D-21, 1.1D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.205240 5 P px 8 1.175472 5 P px + 5 -0.294343 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.554678D-01 Symmetry=b2u + MO Center= -1.5D-21, 8.6D-12, -1.0D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.205253 5 P py 9 1.175452 5 P py + 6 -0.294335 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.969618D-01 Symmetry=ag + MO Center= -1.5D-24, 8.4D-25, -5.3D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834558 5 P s 3 1.520963 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.027774D-01 Symmetry=ag + MO Center= -1.9D-25, -3.3D-26, 3.1D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.027782D-01 Symmetry=b2g + MO Center= -1.3D-40, 1.0D-42, -1.2D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.027830D-01 Symmetry=b3g + MO Center= 1.5D-42, -4.8D-40, 1.6D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.027877D-01 Symmetry=b1g + MO Center= 1.1D-35, 4.0D-35, -1.6D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.027885D-01 Symmetry=ag + MO Center= -1.8D-25, -2.6D-25, -8.0D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.247125D+00 Symmetry=ag + MO Center= 2.2D-25, -7.3D-26, 4.8D-27, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880327 5 P s 14 2.590358 5 P dxx + 17 2.590359 5 P dyy 19 2.590357 5 P dzz + 2 0.628336 5 P s 1 0.202785 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.995 0.995 0.995 0.995 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.995 0.995 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.036564 -8.198372 -1.838192 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.036426 -8.198247 -1.838179 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.036702 -8.198497 -1.838205 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.501 -0.133 10.005 + 2 2 6 8 b3g -0.501 -0.133 10.005 + 3 2 6 9 b2g -0.501 -0.133 10.006 + 4 1 9 10 b3u -0.287 0.206 13.411 + 5 1 8 10 b2u -0.287 0.206 13.411 + 6 1 7 10 au -0.287 0.206 13.412 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.2 + 2 12 0 0.31E-01 0.27E-01 1.4 + 3 18 0 0.57E-02 0.27E-02 1.4 + 4 24 2 0.11E-02 0.14E-04 1.4 + 5 28 6 0.47E-04 0.41E-06 1.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.509494082903 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.306150158 a.u. 8.3308 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.94050 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18053 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06446 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11328 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10156 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10157 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97950 + ---------------------------------------------------------------------------- + Root 2 b3g 0.306162761 a.u. 8.3311 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X -0.94049 Y 0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18054 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06445 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10156 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08293 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08293 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10157 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97950 + ---------------------------------------------------------------------------- + Root 3 b2g 0.306175363 a.u. 8.3315 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.94049 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18054 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06445 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10157 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10157 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11329 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97950 + ---------------------------------------------------------------------------- + Root 4 b2u 0.425000114 a.u. 11.5648 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.63144 + Transition Moments YY 0.00000 YZ -0.00003 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70569 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70785 + ---------------------------------------------------------------------------- + Root 5 au 0.425000138 a.u. 11.5648 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.94203 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.94057 YZ 0.00000 ZZ 1.88450 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81622 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40825 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40764 + ---------------------------------------------------------------------------- + Root 6 b3u 0.425009573 a.u. 11.5651 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00003 + Transition Moments YY 0.00000 YZ -1.63140 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70461 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70892 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.509494082903 + Excitation energy = 0.306150158088 + Excited state energy = -341.203343924814 + + + Task times cpu: 8.1s wall: 8.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 232.7 + Time prior to 1st pass: 232.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1658529317 -3.41D+02 2.44D-02 3.80D-02 233.0 + 7.77D-03 1.81D-02 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1836761040 -1.78D-02 7.15D-03 3.11D-03 233.3 + 5.80D-03 2.50D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1858407968 -2.16D-03 1.32D-03 1.72D-04 233.7 + 6.31D-04 1.14D-04 + d= 0,ls=0.0,diis 4 -341.1859233367 -8.25D-05 4.85D-05 1.03D-07 234.0 + 1.24D-04 6.77D-07 + d= 0,ls=0.0,diis 5 -341.1859238473 -5.11D-07 3.16D-06 3.94D-10 234.3 + 1.00D-05 3.59D-09 + d= 0,ls=0.0,diis 6 -341.1859238499 -2.55D-09 2.13D-07 2.25D-12 234.6 + 7.35D-08 3.31D-13 + + + Total DFT energy = -341.185923849873 + One electron energy = -471.468533406768 + Coulomb energy = 153.384677688376 + Exchange-Corr. energy = -23.102068131481 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005312 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.710975D+01 Symmetry=ag + MO Center= -2.2D-14, 3.0D-14, -1.2D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996751 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.594258D+00 Symmetry=ag + MO Center= -4.9D-11, 4.8D-11, -1.6D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043644 5 P s 1 0.298365 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.756545D+00 Symmetry=b1u + MO Center= -3.4D-26, -3.4D-26, 1.6D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995782 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.756544D+00 Symmetry=b3u + MO Center= 4.3D-11, 7.7D-22, -9.6D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995782 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.756544D+00 Symmetry=b2u + MO Center= -7.8D-22, -4.4D-11, 9.7D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995782 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.063109D-01 Symmetry=ag + MO Center= 8.8D-26, -8.4D-26, 3.4D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610082 5 P s 4 -0.440565 5 P s + 2 0.357461 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.688542D-01 Symmetry=b1u + MO Center= -5.6D-27, -5.5D-27, 8.7D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.784112 5 P pz 13 -0.345646 5 P pz + 7 -0.274528 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.688439D-01 Symmetry=b3u + MO Center= 1.9D-11, 9.7D-21, -1.2D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.784140 5 P px 11 -0.345615 5 P px + 5 -0.274535 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.688335D-01 Symmetry=b2u + MO Center= -9.2D-21, -1.8D-11, 1.1D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.784168 5 P py 12 -0.345583 5 P py + 6 -0.274541 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.248090D-01 Symmetry=b1u + MO Center= -2.0D-09, 7.0D-11, -2.8D-10, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244240 5 P pz 10 1.105194 5 P pz + 7 -0.269484 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.248377D-01 Symmetry=b3u + MO Center= -1.3D-11, -2.8D-21, -1.1D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244248 5 P px 8 1.105174 5 P px + 5 -0.269477 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.248663D-01 Symmetry=b2u + MO Center= 3.0D-21, 1.4D-11, 2.4D-19, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244257 5 P py 9 1.105154 5 P py + 6 -0.269470 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.622087D-01 Symmetry=ag + MO Center= 8.6D-26, -8.9D-26, 2.7D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839592 5 P s 3 1.502525 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.148087D-01 Symmetry=ag + MO Center= 1.4D-27, 8.3D-28, 3.8D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707111 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.148093D-01 Symmetry=b2g + MO Center= 2.0D-09, 3.7D-27, 2.4D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.148125D-01 Symmetry=b3g + MO Center= 6.2D-44, -7.0D-11, -8.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.148157D-01 Symmetry=b1g + MO Center= 2.4D-36, 4.4D-36, 1.3D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.148163D-01 Symmetry=ag + MO Center= -4.0D-27, 5.9D-27, 2.8D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.216722D+00 Symmetry=ag + MO Center= -1.0D-26, 6.2D-26, 3.3D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888616 5 P s 14 2.590017 5 P dxx + 17 2.590018 5 P dyy 19 2.590016 5 P dzz + 2 0.631166 5 P s 1 0.203663 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.709616D+01 Symmetry=ag + MO Center= -1.7D-14, 2.4D-14, -1.2D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996787 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.580520D+00 Symmetry=ag + MO Center= 5.4D-29, -4.9D-29, 2.1D-30, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044010 5 P s 1 0.298400 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.735701D+00 Symmetry=b1u + MO Center= 8.7D-30, 8.8D-30, 1.0D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996123 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.735700D+00 Symmetry=b3u + MO Center= 2.0D-14, 1.9D-27, 1.7D-28, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996123 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.735699D+00 Symmetry=b2u + MO Center= -2.0D-27, -2.2D-14, -1.9D-28, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996123 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.773680D-01 Symmetry=ag + MO Center= 2.9D-09, -2.5D-09, -5.7D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640720 5 P s 4 -0.457146 5 P s + 2 0.360129 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.082731D-01 Symmetry=b1u + MO Center= 3.7D-26, 3.7D-26, 5.8D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.685668 5 P pz 13 -0.451890 5 P pz + 7 -0.249388 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.082592D-01 Symmetry=b3u + MO Center= -2.9D-09, 1.5D-19, -1.9D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.685701 5 P px 11 -0.451856 5 P px + 5 -0.249396 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.082453D-01 Symmetry=b2u + MO Center= -1.3D-19, 2.5D-09, 1.6D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.685734 5 P py 12 -0.451822 5 P py + 6 -0.249404 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.835993D-01 Symmetry=b1u + MO Center= -1.4D-09, -3.6D-11, -1.4D-10, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.209711 5 P pz 10 1.168834 5 P pz + 7 -0.291744 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.836266D-01 Symmetry=b3u + MO Center= 8.8D-12, 1.0D-20, -9.2D-18, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.209723 5 P px 8 1.168815 5 P px + 5 -0.291737 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.836538D-01 Symmetry=b2u + MO Center= -8.5D-21, -7.3D-12, -1.4D-19, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.209736 5 P py 9 1.168796 5 P py + 6 -0.291730 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.267851D-01 Symmetry=ag + MO Center= 9.4D-26, -6.5D-25, 1.4D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835539 5 P s 3 1.520495 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.247071D-01 Symmetry=ag + MO Center= -1.5D-25, 2.9D-26, 2.9D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.247079D-01 Symmetry=b2g + MO Center= 1.4D-09, -6.5D-28, 1.4D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.247126D-01 Symmetry=b3g + MO Center= 4.7D-45, 3.6D-11, 3.4D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.247174D-01 Symmetry=b1g + MO Center= 4.3D-35, 1.2D-35, 7.5D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.247182D-01 Symmetry=ag + MO Center= 2.1D-25, 2.1D-25, 2.1D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.270939D+00 Symmetry=ag + MO Center= 3.9D-25, -3.0D-25, -7.9D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880747 5 P s 14 2.590379 5 P dxx + 17 2.590380 5 P dyy 19 2.590378 5 P dzz + 2 0.628696 5 P s 1 0.202896 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 0.996 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.996 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.037300 -8.204099 -1.833201 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.037163 -8.203974 -1.833188 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.037438 -8.204224 -1.833214 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.477 -0.108 10.044 + 2 2 6 8 b3g -0.477 -0.108 10.044 + 3 2 6 9 b2g -0.477 -0.108 10.044 + 4 1 9 10 b3u -0.269 0.225 13.433 + 5 1 8 10 b2u -0.269 0.225 13.433 + 6 1 7 10 au -0.269 0.225 13.433 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.2 + 2 12 0 0.30E-01 0.28E-01 1.5 + 3 18 0 0.57E-02 0.28E-02 1.5 + 4 24 2 0.12E-02 0.14E-04 1.5 + 5 28 6 0.51E-04 0.43E-06 1.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.185923849873 a.u. + = 3.7501 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.305887662 a.u. 8.3236 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.93842 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17958 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06541 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11438 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10256 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10256 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97921 + ---------------------------------------------------------------------------- + Root 2 b3g 0.305900203 a.u. 8.3240 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.93841 Y -0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17959 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06541 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10256 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08374 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08374 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10256 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97921 + ---------------------------------------------------------------------------- + Root 3 b2g 0.305912744 a.u. 8.3243 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.93841 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17959 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06540 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10256 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10256 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11440 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97921 + ---------------------------------------------------------------------------- + Root 4 b2u 0.425880858 a.u. 11.5888 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.63177 + Transition Moments YY 0.00000 YZ 0.00003 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70567 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70784 + ---------------------------------------------------------------------------- + Root 5 au 0.425880882 a.u. 11.5888 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.94222 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.94077 YZ 0.00000 ZZ -1.88487 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81620 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40824 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40763 + ---------------------------------------------------------------------------- + Root 6 b3u 0.425890263 a.u. 11.5891 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00003 + Transition Moments YY 0.00000 YZ -1.63173 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70459 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70892 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.185923849873 + Excitation energy = 0.305887661987 + Excited state energy = -340.880036187886 + + + Task times cpu: 8.9s wall: 8.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 241.6 + Time prior to 1st pass: 241.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1484181074 -3.41D+02 2.57D-02 3.96D-02 242.1 + 6.77D-03 1.73D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1669411527 -1.85D-02 6.46D-03 2.62D-03 242.5 + 6.58D-03 2.87D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1697413806 -2.80D-03 9.57D-04 1.11D-04 243.0 + 6.01D-04 9.83D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.1697769846 -3.56D-05 1.19D-04 6.02D-07 243.5 + 6.74D-05 3.21D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.1697776610 -6.76D-07 1.72D-05 1.90D-08 243.9 + 6.48D-06 5.72D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.1697776594 1.59D-09 1.43D-06 1.17D-10 244.4 + 1.09D-06 9.38D-11 + + + Total DFT energy = -341.169777659379 + One electron energy = -471.478895565654 + Coulomb energy = 153.398396884409 + Exchange-Corr. energy = -23.089278978134 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000006089 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.707286D+01 Symmetry=ag + MO Center= 1.2D-14, 6.3D-16, -3.3D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996759 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.587444D+00 Symmetry=ag + MO Center= -3.5D-12, 3.3D-12, 9.8D-14, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044085 5 P s 1 0.298495 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.747484D+00 Symmetry=b1u + MO Center= -1.3D-13, 1.1D-13, -8.7D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995815 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.747483D+00 Symmetry=b3u + MO Center= -2.2D-12, -5.0D-23, 9.0D-21, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995815 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.747483D+00 Symmetry=b2u + MO Center= 2.2D-23, 9.8D-13, -2.1D-21, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995815 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.988662D-01 Symmetry=ag + MO Center= 5.3D-09, -4.6D-09, -4.7D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.620219 5 P s 4 -0.433509 5 P s + 2 0.357827 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.603051D-01 Symmetry=b1u + MO Center= 1.0D-24, 1.1D-24, 4.7D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.791462 5 P pz 13 -0.337345 5 P pz + 7 -0.276251 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.602948D-01 Symmetry=b3u + MO Center= -5.2D-09, 5.9D-19, -1.1D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.791489 5 P px 11 -0.337315 5 P px + 5 -0.276258 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.602845D-01 Symmetry=b2u + MO Center= -5.2D-19, 4.6D-09, 1.0D-21, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.791516 5 P py 12 -0.337284 5 P py + 6 -0.276264 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.336180D-01 Symmetry=b1u + MO Center= -1.0D-11, -8.4D-13, -4.1D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.246516 5 P pz 10 1.099944 5 P pz + 7 -0.267593 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.336465D-01 Symmetry=b3u + MO Center= -2.0D-11, -5.6D-21, 1.1D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.246524 5 P px 8 1.099924 5 P px + 5 -0.267586 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.336750D-01 Symmetry=b2u + MO Center= -3.0D-21, -1.2D-12, 6.6D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.246532 5 P py 9 1.099905 5 P py + 6 -0.267579 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.735047D-01 Symmetry=ag + MO Center= 2.3D-25, 1.5D-24, 4.1D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841240 5 P s 3 1.513455 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.198494D-01 Symmetry=ag + MO Center= -2.4D-25, -6.6D-27, 4.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258813 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.198500D-01 Symmetry=b2g + MO Center= 1.0D-11, -1.1D-33, 1.2D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.198533D-01 Symmetry=b3g + MO Center= 1.3D-44, 7.3D-13, 1.7D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.198565D-01 Symmetry=b1g + MO Center= 1.3D-34, 2.7D-35, -4.2D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.198571D-01 Symmetry=ag + MO Center= -3.2D-25, -3.6D-25, 3.0D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707106 5 P dxx + 19 -0.258825 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.220009D+00 Symmetry=ag + MO Center= -2.7D-25, 5.4D-25, -5.0D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884730 5 P s 14 2.590316 5 P dxx + 17 2.590317 5 P dyy 19 2.590315 5 P dzz + 2 0.630243 5 P s 1 0.203252 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.705974D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996798 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.575985D+00 Symmetry=ag + MO Center= 7.4D-12, -4.7D-12, 1.0D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044240 5 P s 1 0.298452 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.728043D+00 Symmetry=b1u + MO Center= -3.6D-27, -3.6D-27, -9.4D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996180 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.728042D+00 Symmetry=b3u + MO Center= -3.7D-12, 4.1D-23, -1.4D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996180 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.728041D+00 Symmetry=b2u + MO Center= -2.0D-23, 1.8D-12, 6.8D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996180 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.701441D-01 Symmetry=ag + MO Center= -3.7D-10, 4.0D-10, -3.5D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.617607 5 P s 4 -0.505396 5 P s + 2 0.360046 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.148535D-01 Symmetry=b1u + MO Center= -2.5D-24, -2.5D-24, 3.5D-12, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.632573 5 P pz 13 -0.505675 5 P pz + 7 -0.235954 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.148387D-01 Symmetry=b3u + MO Center= 3.6D-10, -2.5D-20, -2.7D-22, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.632608 5 P px 11 -0.505640 5 P px + 5 -0.235963 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.148239D-01 Symmetry=b2u + MO Center= 2.8D-20, -3.9D-10, 2.9D-22, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.632643 5 P py 12 -0.505605 5 P py + 6 -0.235972 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.814778D-01 Symmetry=b1u + MO Center= -7.1D-25, -7.1D-25, -2.5D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.198404 5 P pz 13 1.188233 5 P pz + 7 -0.302521 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.815039D-01 Symmetry=b3u + MO Center= 7.4D-12, 5.9D-21, 6.5D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.198385 5 P px 11 1.188248 5 P px + 5 -0.302514 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.815300D-01 Symmetry=b2u + MO Center= -5.4D-21, -7.4D-12, -6.1D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.198367 5 P py 12 1.188262 5 P py + 6 -0.302507 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.955541D-01 Symmetry=ag + MO Center= -8.5D-26, 2.2D-25, -2.0D-28, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.822881 5 P s 3 1.509241 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.376194D-01 Symmetry=ag + MO Center= -8.0D-27, 1.4D-26, 1.2D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.376202D-01 Symmetry=b2g + MO Center= 9.1D-40, 1.1D-45, 8.6D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.376248D-01 Symmetry=b3g + MO Center= -1.4D-42, 1.3D-39, 2.5D-51, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.376295D-01 Symmetry=b1g + MO Center= -4.6D-36, 6.6D-36, 7.0D-48, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.376303D-01 Symmetry=ag + MO Center= -2.3D-26, -6.0D-26, -2.0D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.272690D+00 Symmetry=ag + MO Center= 3.2D-27, -1.6D-26, 3.5D-28, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886104 5 P s 14 2.589723 5 P dxx + 17 2.589724 5 P dyy 19 2.589722 5 P dzz + 2 0.627760 5 P s 1 0.202973 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.990 0.990 0.990 0.990 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.990 0.990 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.015067 -8.118980 -1.896087 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.014934 -8.118859 -1.896074 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.015200 -8.119101 -1.896100 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.470 -0.115 9.668 + 2 2 6 8 b3g -0.470 -0.115 9.668 + 3 2 6 9 b2g -0.470 -0.115 9.669 + 4 1 9 10 b3u -0.260 0.234 13.440 + 5 1 8 10 b2u -0.260 0.234 13.440 + 6 1 7 10 au -0.260 0.234 13.440 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.4 + 2 12 0 0.30E-01 0.28E-01 1.6 + 3 18 0 0.43E-02 0.26E-02 1.6 + 4 24 2 0.79E-03 0.12E-04 1.6 + 5 28 6 0.32E-04 0.18E-06 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.169777659379 a.u. + = 3.7516 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.305764191 a.u. 8.3203 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.96879 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19132 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05987 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.10950 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.09818 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.09818 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.98105 + ---------------------------------------------------------------------------- + Root 2 b3g 0.305777988 a.u. 8.3206 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.96878 Y -0.00014 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19132 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05986 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09818 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08017 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08017 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09819 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.98104 + ---------------------------------------------------------------------------- + Root 3 b2g 0.305791786 a.u. 8.3210 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X -0.00014 Y -0.96878 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19133 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05986 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09818 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09819 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10952 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.98104 + ---------------------------------------------------------------------------- + Root 4 b2u 0.428816687 a.u. 11.6687 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.61037 + Transition Moments YY 0.00000 YZ 0.00011 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70567 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70802 + ---------------------------------------------------------------------------- + Root 5 au 0.428816713 a.u. 11.6687 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.92987 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.92839 YZ 0.00000 ZZ -1.86007 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81630 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40831 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40767 + ---------------------------------------------------------------------------- + Root 6 b3u 0.428826098 a.u. 11.6690 eV + = 3.7531 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00011 + Transition Moments YY 0.00000 YZ -1.61033 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70449 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70919 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.169777659379 + Excitation energy = 0.305764190770 + Excited state energy = -340.864013468608 + + + Task times cpu: 10.4s wall: 10.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 252.0 + Time prior to 1st pass: 252.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1603545590 -3.41D+02 2.54D-02 3.86D-02 252.5 + 7.12D-03 1.77D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1791471889 -1.88D-02 6.18D-03 2.41D-03 252.9 + 6.52D-03 2.74D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1812526320 -2.11D-03 9.84D-04 1.15D-04 253.4 + 7.06D-04 1.02D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.1812969562 -4.43D-05 1.12D-04 6.12D-07 253.9 + 4.18D-05 1.94D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.1812975623 -6.06D-07 8.15D-06 5.10D-09 254.3 + 5.35D-06 2.76D-09 + + + Total DFT energy = -341.181297562337 + One electron energy = -471.472179082582 + Coulomb energy = 153.391328700515 + Exchange-Corr. energy = -23.100447180270 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000006158 + + Total iterative time = 2.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.713858D+01 Symmetry=ag + MO Center= -8.8D-15, -5.4D-14, 3.0D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996783 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.604237D+00 Symmetry=ag + MO Center= 1.7D-11, -9.8D-12, -2.8D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044167 5 P s 1 0.298476 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.758271D+00 Symmetry=b1u + MO Center= -1.2D-24, -1.2D-24, 2.7D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995808 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.758270D+00 Symmetry=b3u + MO Center= -2.2D-11, -5.0D-22, 9.3D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995808 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.758270D+00 Symmetry=b2u + MO Center= 3.1D-22, 1.4D-11, -5.7D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995808 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.027958D-01 Symmetry=ag + MO Center= 5.6D-11, -5.0D-11, 1.9D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621228 5 P s 4 -0.433394 5 P s + 2 0.357832 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.619001D-01 Symmetry=b1u + MO Center= 6.9D-12, -3.0D-12, -1.4D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.791634 5 P pz 13 -0.337150 5 P pz + 7 -0.276304 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.618899D-01 Symmetry=b3u + MO Center= -3.3D-11, 1.6D-20, -3.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.791661 5 P px 11 -0.337120 5 P px + 5 -0.276310 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.618797D-01 Symmetry=b2u + MO Center= -1.5D-20, 2.8D-11, 1.9D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.791688 5 P py 12 -0.337089 5 P py + 6 -0.276317 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.367880D-01 Symmetry=b1u + MO Center= -8.9D-12, -1.3D-12, 1.8D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.246569 5 P pz 10 1.099820 5 P pz + 7 -0.267565 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.368165D-01 Symmetry=b3u + MO Center= -1.8D-11, -5.0D-21, -5.4D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.246577 5 P px 8 1.099800 5 P px + 5 -0.267558 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.368449D-01 Symmetry=b2u + MO Center= 4.9D-21, 1.8D-11, 1.6D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.246585 5 P py 9 1.099781 5 P py + 6 -0.267551 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.772431D-01 Symmetry=ag + MO Center= -1.2D-26, -1.2D-25, -1.7D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841266 5 P s 3 1.514328 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.251465D-01 Symmetry=ag + MO Center= -1.1D-26, 1.8D-27, -4.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707107 5 P dxx + 17 -0.258813 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.251470D-01 Symmetry=b2g + MO Center= 2.0D-12, -2.4D-34, 1.5D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.251503D-01 Symmetry=b3g + MO Center= 1.4D-44, 4.3D-12, 5.8D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.251536D-01 Symmetry=b1g + MO Center= 2.2D-27, -6.0D-28, -1.7D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.251541D-01 Symmetry=ag + MO Center= -2.4D-27, -2.4D-28, -2.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707106 5 P dxx + 19 -0.258825 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.226612D+00 Symmetry=ag + MO Center= -3.8D-26, 8.6D-26, 7.4D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.884395 5 P s 14 2.590338 5 P dxx + 17 2.590338 5 P dyy 19 2.590337 5 P dzz + 2 0.630105 5 P s 1 0.203166 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.712542D+01 Symmetry=ag + MO Center= -1.8D-14, -5.3D-14, 3.1D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996824 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.592670D+00 Symmetry=ag + MO Center= 3.0D-11, -2.0D-11, -3.0D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044233 5 P s 1 0.298399 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.738611D+00 Symmetry=b1u + MO Center= -1.4D-24, -1.4D-24, 2.8D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996101 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.738610D+00 Symmetry=b3u + MO Center= -2.5D-11, 4.3D-22, 1.1D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996101 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.738609D+00 Symmetry=b2u + MO Center= -2.8D-22, 1.6D-11, -7.4D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996101 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.733042D-01 Symmetry=ag + MO Center= -2.0D-09, 1.8D-09, 3.3D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621002 5 P s 4 -0.509791 5 P s + 2 0.360623 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.133496D-01 Symmetry=b1u + MO Center= -1.2D-23, -1.2D-23, -3.4D-12, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.629038 5 P pz 13 -0.509174 5 P pz + 7 -0.235196 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.133348D-01 Symmetry=b3u + MO Center= 1.9D-09, -1.9D-19, 6.8D-21, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.629073 5 P px 11 -0.509139 5 P px + 5 -0.235204 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.133200D-01 Symmetry=b2u + MO Center= 1.7D-19, -1.8D-09, -6.2D-21, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.629108 5 P py 12 -0.509104 5 P py + 6 -0.235213 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.872864D-01 Symmetry=b1u + MO Center= -1.6D-23, -1.6D-23, 1.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.200260 5 P pz 13 1.186738 5 P pz + 7 -0.303371 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.873123D-01 Symmetry=b3u + MO Center= 1.7D-11, 3.1D-20, -1.2D-21, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.200242 5 P px 11 1.186752 5 P px + 5 -0.303364 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.873383D-01 Symmetry=b2u + MO Center= -3.1D-20, -1.7D-11, 1.2D-21, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.200223 5 P py 12 1.186767 5 P py + 6 -0.303357 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.931224D-01 Symmetry=ag + MO Center= -1.4D-24, 9.2D-25, -1.2D-27, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.821657 5 P s 3 1.508971 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.428858D-01 Symmetry=ag + MO Center= 6.3D-26, 1.9D-26, -2.8D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.428865D-01 Symmetry=b2g + MO Center= 1.1D-38, 4.6D-43, -3.0D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.428912D-01 Symmetry=b3g + MO Center= 1.2D-42, 4.0D-39, -7.9D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.428958D-01 Symmetry=b1g + MO Center= -3.0D-35, 7.9D-35, -2.7D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.428965D-01 Symmetry=ag + MO Center= -7.2D-26, -1.2D-25, -4.7D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.277400D+00 Symmetry=ag + MO Center= 8.4D-26, -2.6D-25, 4.4D-27, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885818 5 P s 14 2.589667 5 P dxx + 17 2.589668 5 P dyy 19 2.589666 5 P dzz + 2 0.627372 5 P s 1 0.202863 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.990 0.990 0.990 0.990 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.990 0.990 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.018988 -8.117020 -1.901968 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.018855 -8.116900 -1.901956 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.019121 -8.117140 -1.901981 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.473 -0.113 9.795 + 2 2 6 8 b3g -0.473 -0.113 9.795 + 3 2 6 9 b2g -0.473 -0.113 9.796 + 4 1 9 10 b3u -0.262 0.237 13.569 + 5 1 8 10 b2u -0.262 0.237 13.570 + 6 1 7 10 au -0.262 0.237 13.570 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.4 + 2 12 0 0.30E-01 0.28E-01 1.6 + 3 18 0 0.47E-02 0.28E-02 1.6 + 4 24 2 0.83E-03 0.12E-04 1.6 + 5 28 6 0.33E-04 0.20E-06 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.181297562337 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.308259478 a.u. 8.3882 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.97214 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19421 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05949 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10913 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09785 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09785 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.98132 + ---------------------------------------------------------------------------- + Root 2 b3g 0.308273535 a.u. 8.3886 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.97213 Y -0.00016 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19422 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05949 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09785 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.07990 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.07990 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09786 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.98132 + ---------------------------------------------------------------------------- + Root 3 b2g 0.308287592 a.u. 8.3889 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X -0.00016 Y -0.97212 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19423 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05949 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09785 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09786 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10915 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.98132 + ---------------------------------------------------------------------------- + Root 4 b2u 0.429406450 a.u. 11.6847 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.60905 + Transition Moments YY 0.00000 YZ 0.00012 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70566 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70803 + ---------------------------------------------------------------------------- + Root 5 au 0.429406476 a.u. 11.6847 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.92906 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.92769 YZ 0.00000 ZZ 1.85854 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81630 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40829 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40770 + ---------------------------------------------------------------------------- + Root 6 b3u 0.429415858 a.u. 11.6850 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00012 + Transition Moments YY 0.00000 YZ -1.60901 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70447 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70921 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.181297562337 + Excitation energy = 0.308259478170 + Excited state energy = -340.873038084167 + + + Task times cpu: 9.9s wall: 9.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 261.9 + Time prior to 1st pass: 261.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2077239873 -3.41D+02 2.69D-02 3.99D-02 262.4 + 6.13D-03 1.36D-02 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2292143647 -2.15D-02 5.63D-03 2.30D-03 262.9 + 6.60D-03 3.02D-03 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2314189744 -2.20D-03 7.12D-04 6.77D-05 263.4 + 4.01D-04 6.29D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2314404060 -2.14D-05 8.41D-05 3.48D-07 263.8 + 6.78D-05 3.45D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2314408129 -4.07D-07 1.01D-05 5.88D-09 264.3 + 1.88D-06 9.07D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2314408091 3.77D-09 8.07D-07 4.12D-11 264.8 + 7.98D-07 4.75D-11 + + + Total DFT energy = -341.231440809097 + One electron energy = -471.611254763300 + Coulomb energy = 153.547214266302 + Exchange-Corr. energy = -23.167400312099 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000006751 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.713147D+01 Symmetry=ag + MO Center= 1.5D-14, -4.7D-15, -2.2D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996733 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.620471D+00 Symmetry=ag + MO Center= -8.3D-12, 5.5D-12, 3.9D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045435 5 P s 1 0.299016 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.776315D+00 Symmetry=b1u + MO Center= -1.5D-13, 1.3D-13, -3.8D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996454 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.776314D+00 Symmetry=b3u + MO Center= 1.4D-12, 3.8D-23, -2.9D-21, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996455 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.776314D+00 Symmetry=b2u + MO Center= -1.6D-23, -6.2D-13, 5.6D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996455 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.050069D-01 Symmetry=ag + MO Center= 5.1D-09, -4.4D-09, 2.5D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.609176 5 P s 4 -0.429088 5 P s + 2 0.355105 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.633131D-01 Symmetry=b1u + MO Center= 4.3D-25, 4.3D-25, -2.5D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.802363 5 P pz 13 -0.324947 5 P pz + 7 -0.277626 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.633030D-01 Symmetry=b3u + MO Center= -5.2D-09, 8.4D-19, 9.3D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.802389 5 P px 11 -0.324917 5 P px + 5 -0.277632 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.632929D-01 Symmetry=b2u + MO Center= -7.2D-19, 4.4D-09, -8.0D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.802415 5 P py 12 -0.324887 5 P py + 6 -0.277638 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.435392D-01 Symmetry=b1u + MO Center= -1.3D-09, -8.5D-11, 1.5D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.249806 5 P pz 10 1.092042 5 P pz + 7 -0.263763 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.435680D-01 Symmetry=b3u + MO Center= 4.5D-11, 2.9D-20, -6.2D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.249814 5 P px 8 1.092023 5 P px + 5 -0.263757 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.435967D-01 Symmetry=b2u + MO Center= -4.5D-20, -7.4D-11, -3.9D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.249822 5 P py 9 1.092004 5 P py + 6 -0.263750 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.826928D-01 Symmetry=ag + MO Center= -8.3D-26, -4.1D-25, -1.5D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842300 5 P s 3 1.497034 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.217131D-01 Symmetry=ag + MO Center= 3.0D-25, -9.6D-26, -2.8D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707107 5 P dxx + 17 -0.258814 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.217137D-01 Symmetry=b2g + MO Center= 1.3D-09, -2.2D-27, -1.2D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.217170D-01 Symmetry=b3g + MO Center= 1.6D-44, 8.5D-11, -7.3D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.217202D-01 Symmetry=b1g + MO Center= 2.4D-34, 3.7D-34, -1.3D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.217208D-01 Symmetry=ag + MO Center= -6.7D-26, 9.2D-26, -2.0D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707106 5 P dxx + 19 -0.258824 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.238458D+00 Symmetry=ag + MO Center= 9.4D-25, -6.0D-25, -9.1D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889989 5 P s 14 2.589894 5 P dxx + 17 2.589894 5 P dyy 19 2.589893 5 P dzz + 2 0.629814 5 P s 1 0.203282 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.711760D+01 Symmetry=ag + MO Center= 6.0D-15, -3.3D-15, -2.4D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996777 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.610729D+00 Symmetry=ag + MO Center= 9.0D-12, -8.4D-12, 4.0D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045378 5 P s 1 0.298891 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.757580D+00 Symmetry=b1u + MO Center= -1.4D-26, -1.4D-26, -3.9D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996752 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.757579D+00 Symmetry=b3u + MO Center= -3.2D-12, 6.1D-23, -1.1D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996752 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.757578D+00 Symmetry=b2u + MO Center= -7.6D-23, 3.9D-12, 1.4D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996752 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.692364D-01 Symmetry=ag + MO Center= -1.5D-09, 1.3D-09, 2.2D-13, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.597987 5 P s 4 -0.526428 5 P s + 2 0.357869 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.135186D-01 Symmetry=b1u + MO Center= -1.8D-10, -2.7D-10, 1.6D-12, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.615006 5 P pz 13 -0.522982 5 P pz + 7 -0.230524 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.135035D-01 Symmetry=b3u + MO Center= 1.4D-09, -1.4D-19, 2.7D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.615041 5 P px 11 -0.522947 5 P px + 5 -0.230533 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.134884D-01 Symmetry=b2u + MO Center= 1.2D-19, -1.3D-09, -1.7D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.615077 5 P py 12 -0.522913 5 P py + 6 -0.230542 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.887818D-01 Symmetry=b1u + MO Center= 7.8D-10, 2.7D-10, 2.1D-10, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.207532 5 P pz 13 1.180718 5 P pz + 7 -0.304816 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.888075D-01 Symmetry=b3u + MO Center= 1.3D-11, 1.0D-20, 1.8D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.207514 5 P px 11 1.180734 5 P px + 5 -0.304809 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.888333D-01 Symmetry=b2u + MO Center= -1.0D-20, -1.3D-11, 2.9D-19, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.207495 5 P py 12 1.180749 5 P py + 6 -0.304802 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.920996D-01 Symmetry=ag + MO Center= -8.0D-25, 5.2D-25, -2.1D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.816915 5 P s 3 1.500425 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.489812D-01 Symmetry=ag + MO Center= -1.5D-25, 4.7D-26, -5.0D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.489820D-01 Symmetry=b2g + MO Center= -6.0D-10, 9.3D-28, 1.7D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.489866D-01 Symmetry=b3g + MO Center= 9.4D-44, -4.9D-12, 2.2D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.489912D-01 Symmetry=b1g + MO Center= -3.9D-35, 1.5D-35, 1.7D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.489920D-01 Symmetry=ag + MO Center= -5.3D-26, 1.6D-26, -3.6D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.288152D+00 Symmetry=ag + MO Center= -5.7D-26, 5.8D-26, -7.6D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.890313 5 P s 14 2.589317 5 P dxx + 17 2.589318 5 P dyy 19 2.589316 5 P dzz + 2 0.626949 5 P s 1 0.202927 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.987 0.987 0.987 0.987 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.987 0.987 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.925699 -8.001768 -1.923931 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.925571 -8.001653 -1.923918 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.925826 -8.001883 -1.923943 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.469 -0.114 9.680 + 2 2 6 8 b3g -0.469 -0.114 9.680 + 3 2 6 9 b2g -0.469 -0.113 9.680 + 4 1 9 10 b3u -0.263 0.244 13.792 + 5 1 8 10 b2u -0.263 0.244 13.792 + 6 1 7 10 au -0.263 0.244 13.792 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.4 + 2 12 0 0.32E-01 0.26E-01 1.6 + 3 18 0 0.55E-02 0.24E-02 1.6 + 4 24 2 0.98E-03 0.13E-04 1.6 + 5 28 6 0.52E-04 0.26E-06 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.231440809097 a.u. + = 3.7530 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.305059930 a.u. 8.3011 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.97933 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19505 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05784 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11070 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.09925 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.09926 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.98025 + ---------------------------------------------------------------------------- + Root 2 b3g 0.305073909 a.u. 8.3015 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X -0.97932 Y 0.00019 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19506 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05783 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09926 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08104 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08104 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09926 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.98025 + ---------------------------------------------------------------------------- + Root 3 b2g 0.305087888 a.u. 8.3019 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00019 Y 0.97931 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19506 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05783 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09926 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09926 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11071 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.98025 + ---------------------------------------------------------------------------- + Root 4 b2u 0.436217056 a.u. 11.8701 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.58093 + Transition Moments YY 0.00000 YZ 0.00008 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70580 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70791 + ---------------------------------------------------------------------------- + Root 5 au 0.436217077 a.u. 11.8701 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.91274 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.91140 YZ 0.00000 ZZ 1.82612 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81633 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40828 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40770 + ---------------------------------------------------------------------------- + Root 6 b3u 0.436226842 a.u. 11.8703 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00008 + Transition Moments YY 0.00000 YZ 1.58089 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70475 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70896 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.231440809097 + Excitation energy = 0.305059929940 + Excited state energy = -340.926380879157 + + + Task times cpu: 10.4s wall: 10.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 272.4 + Time prior to 1st pass: 272.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1522476507 -3.41D+02 2.40D-02 3.57D-02 273.0 + 5.50D-03 1.33D-02 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1694947311 -1.72D-02 5.09D-03 1.80D-03 273.5 + 5.97D-03 2.39D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1711780175 -1.68D-03 5.99D-04 5.24D-05 274.1 + 7.08D-04 8.52D-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.1712085301 -3.05D-05 1.68D-04 1.37D-06 274.7 + 4.95D-05 3.11D-07 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.1712098795 -1.35D-06 6.68D-06 5.34D-09 275.3 + 1.40D-05 1.22D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.1712098857 -6.19D-09 3.77D-06 5.86D-10 275.9 + 2.16D-06 1.19D-10 + + + Total DFT energy = -341.171209885651 + One electron energy = -471.454401270329 + Coulomb energy = 153.372512566341 + Exchange-Corr. energy = -23.089321181663 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005790 + + Total iterative time = 3.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.734200D+01 Symmetry=ag + MO Center= 1.8D-14, -1.2D-14, 4.3D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996798 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.681269D+00 Symmetry=ag + MO Center= 6.6D-12, -2.8D-12, -4.1D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044667 5 P s 1 0.298643 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.812902D+00 Symmetry=b1u + MO Center= -1.5D-26, -1.5D-26, 3.9D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995939 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.812902D+00 Symmetry=b3u + MO Center= -1.2D-11, -1.6D-22, 4.2D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995940 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.812902D+00 Symmetry=b2u + MO Center= 7.1D-23, 5.3D-12, -1.8D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995940 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.210877D-01 Symmetry=ag + MO Center= 3.9D-09, -3.1D-09, 8.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.620546 5 P s 4 -0.437844 5 P s + 2 0.357371 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.722344D-01 Symmetry=b1u + MO Center= 1.1D-09, -7.0D-11, -1.0D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.788396 5 P pz 13 -0.340819 5 P pz + 7 -0.275233 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.722243D-01 Symmetry=b3u + MO Center= -3.8D-09, 1.3D-19, -1.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.788424 5 P px 11 -0.340788 5 P px + 5 -0.275240 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.722142D-01 Symmetry=b2u + MO Center= -1.1D-19, 3.0D-09, 7.2D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.788451 5 P py 12 -0.340756 5 P py + 6 -0.275246 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.476559D-01 Symmetry=b1u + MO Center= 3.3D-25, -5.9D-26, 4.4D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.245571 5 P pz 10 1.102149 5 P pz + 7 -0.268179 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.476853D-01 Symmetry=b3u + MO Center= -1.1D-10, -1.4D-20, 1.6D-22, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.245579 5 P px 8 1.102129 5 P px + 5 -0.268172 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.477148D-01 Symmetry=b2u + MO Center= 7.0D-21, 5.3D-11, -6.3D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.245588 5 P py 9 1.102109 5 P py + 6 -0.268165 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.801858D-01 Symmetry=ag + MO Center= 5.6D-25, 3.4D-25, 1.8D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840228 5 P s 3 1.509664 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.418156D-01 Symmetry=ag + MO Center= 2.8D-26, -9.5D-27, -6.9D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707107 5 P dxx + 17 -0.258814 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.418161D-01 Symmetry=b2g + MO Center= -1.1D-09, -1.6D-28, 6.9D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.418193D-01 Symmetry=b3g + MO Center= 1.7D-42, 7.0D-11, -4.3D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.418225D-01 Symmetry=b1g + MO Center= -2.0D-36, -1.1D-35, 7.3D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.418231D-01 Symmetry=ag + MO Center= -2.2D-25, -2.7D-25, -5.0D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707107 5 P dxx + 19 -0.258824 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.247348D+00 Symmetry=ag + MO Center= 7.1D-27, -1.9D-25, 1.4D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885636 5 P s 14 2.590203 5 P dxx + 17 2.590204 5 P dyy 19 2.590202 5 P dzz + 2 0.629562 5 P s 1 0.203036 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.732810D+01 Symmetry=ag + MO Center= 4.4D-15, -9.9D-15, 3.9D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996840 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.666478D+00 Symmetry=ag + MO Center= 2.2D-13, -1.2D-13, -3.8D-15, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044928 5 P s 1 0.298625 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.789774D+00 Symmetry=b1u + MO Center= 1.1D-13, -9.5D-14, -7.4D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996204 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.789773D+00 Symmetry=b3u + MO Center= -1.7D-13, -1.8D-25, -2.2D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996204 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.789772D+00 Symmetry=b2u + MO Center= -1.2D-25, 8.8D-14, -1.6D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996204 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.884161D-01 Symmetry=ag + MO Center= 4.5D-11, -4.0D-11, -5.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.608883 5 P s 4 -0.497618 5 P s + 2 0.357872 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.111596D-01 Symmetry=b1u + MO Center= -3.3D-12, -1.9D-12, 8.5D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.588557 5 P pz 13 -0.548568 5 P pz + 7 -0.224731 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.111436D-01 Symmetry=b3u + MO Center= -4.7D-11, 1.2D-23, -8.5D-21, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.588598 5 P px 11 -0.548529 5 P px + 5 -0.224741 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.111277D-01 Symmetry=b2u + MO Center= -1.1D-23, 4.1D-11, 3.3D-21, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.588638 5 P py 12 -0.548490 5 P py + 6 -0.224752 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.667720D-01 Symmetry=b1u + MO Center= 8.2D-12, 3.5D-12, 4.1D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.220623 5 P pz 13 1.169050 5 P pz + 7 -0.310873 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.667981D-01 Symmetry=b3u + MO Center= 1.3D-12, -5.8D-24, 1.2D-21, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.220604 5 P px 11 1.169068 5 P px + 5 -0.310866 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.668243D-01 Symmetry=b2u + MO Center= 5.1D-24, -1.2D-12, 1.4D-22, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.220584 5 P py 12 1.169086 5 P py + 6 -0.310858 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.912014D-01 Symmetry=ag + MO Center= 2.6D-26, -6.2D-27, -4.6D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.825018 5 P s 3 1.490788 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.474389D-01 Symmetry=ag + MO Center= -3.6D-24, -1.4D-24, 3.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.474397D-01 Symmetry=b2g + MO Center= -5.0D-12, 3.1D-30, -7.1D-21, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.474443D-01 Symmetry=b3g + MO Center= 3.4D-41, -1.5D-12, -8.2D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.474490D-01 Symmetry=b1g + MO Center= 1.4D-36, 1.8D-35, -7.7D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.474498D-01 Symmetry=ag + MO Center= 2.9D-27, 2.6D-27, 2.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.288531D+00 Symmetry=ag + MO Center= -1.5D-26, 6.0D-27, -8.5D-17, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891676 5 P s 14 2.589342 5 P dxx + 17 2.589343 5 P dyy 19 2.589341 5 P dzz + 2 0.628227 5 P s 1 0.203141 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.985 0.985 0.985 0.985 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.985 0.985 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.041688 -8.155804 -1.885885 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.041552 -8.155681 -1.885872 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.041824 -8.155927 -1.885897 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.488 -0.111 10.266 + 2 2 6 8 b3g -0.488 -0.111 10.266 + 3 2 6 9 b2g -0.488 -0.111 10.267 + 4 1 9 10 b3u -0.272 0.248 14.146 + 5 1 8 10 b2u -0.272 0.248 14.147 + 6 1 7 10 au -0.272 0.248 14.147 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.4 + 2 12 0 0.37E-01 0.26E-01 1.6 + 3 18 0 0.82E-02 0.30E-02 1.6 + 4 24 0 0.13E-02 0.30E-04 1.6 + 5 30 6 0.69E-04 0.54E-06 1.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.171209885651 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.303938959 a.u. 8.2706 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.96764 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18972 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06041 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.10881 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.09756 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.09756 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97823 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.08394 + ---------------------------------------------------------------------------- + Root 2 b3g 0.303952218 a.u. 8.2710 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.96763 Y -0.00012 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18973 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06040 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09756 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.07966 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.07966 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09757 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97823 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.08394 + ---------------------------------------------------------------------------- + Root 3 b2g 0.303965476 a.u. 8.2713 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X -0.00012 Y -0.96763 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18974 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06040 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09756 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09757 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10883 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97823 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.08394 + ---------------------------------------------------------------------------- + Root 4 b2u 0.428528252 a.u. 11.6609 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.61580 + Transition Moments YY 0.00000 YZ -0.00018 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70599 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70760 + ---------------------------------------------------------------------------- + Root 5 au 0.428528271 a.u. 11.6609 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.93276 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.93170 YZ 0.00000 ZZ 1.86644 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81625 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40818 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40773 + ---------------------------------------------------------------------------- + Root 6 b3u 0.428538158 a.u. 11.6611 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00018 + Transition Moments YY 0.00000 YZ -1.61576 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70518 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70841 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.171209885651 + Excitation energy = 0.303938959365 + Excited state energy = -340.867270926286 + + + Task times cpu: 11.5s wall: 11.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 283.9 + Time prior to 1st pass: 283.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1949669884 -3.41D+02 3.27D-02 5.37D-02 284.4 + 9.26D-03 2.75D-02 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2199468579 -2.50D-02 1.00D-02 5.17D-03 284.8 + 7.29D-03 3.27D-03 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2230264539 -3.08D-03 1.79D-03 3.41D-04 285.3 + 1.84D-03 3.74D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2232389277 -2.12D-04 1.79D-04 1.88D-06 285.7 + 1.64D-04 1.99D-06 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2232414139 -2.49D-06 1.45D-05 2.08D-08 286.2 + 1.66D-05 2.69D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2232414181 -4.25D-09 7.81D-07 3.98D-11 286.7 + 2.09D-07 1.53D-11 + + + Total DFT energy = -341.223241418123 + One electron energy = -471.703449156204 + Coulomb energy = 153.647719524532 + Exchange-Corr. energy = -23.167511786451 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000007844 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.635174D+01 Symmetry=ag + MO Center= 7.1D-15, -6.0D-15, 3.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996593 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.380525D+00 Symmetry=ag + MO Center= -1.1D-11, 8.8D-12, -3.3D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043913 5 P s 1 0.298700 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.611318D+00 Symmetry=b1u + MO Center= -2.1D-13, 1.8D-13, 3.2D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996089 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.611317D+00 Symmetry=b3u + MO Center= 1.7D-12, 6.0D-23, 9.7D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996089 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.611317D+00 Symmetry=b2u + MO Center= -7.7D-23, -2.1D-12, -6.5D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996089 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.406175D-01 Symmetry=ag + MO Center= 4.8D-26, -4.4D-26, -2.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.635802 5 P s 4 -0.417160 5 P s + 2 0.359140 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.265649D-01 Symmetry=b1u + MO Center= 1.3D-11, -5.1D-12, -3.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.813326 5 P pz 13 -0.312327 5 P pz + 7 -0.281047 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.265545D-01 Symmetry=b3u + MO Center= 3.8D-11, 4.0D-20, -7.2D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.813352 5 P px 11 -0.312298 5 P px + 5 -0.281053 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.265440D-01 Symmetry=b2u + MO Center= -3.7D-20, -3.5D-11, 2.9D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.813377 5 P py 12 -0.312268 5 P py + 6 -0.281059 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.221597D-01 Symmetry=b1u + MO Center= -2.0D-11, -1.2D-12, 2.1D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.253019 5 P pz 10 1.083888 5 P pz + 7 -0.261510 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.221891D-01 Symmetry=b3u + MO Center= -2.9D-11, -1.2D-20, 2.5D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.253026 5 P px 8 1.083869 5 P px + 5 -0.261503 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.222186D-01 Symmetry=b2u + MO Center= 1.2D-20, 2.8D-11, -6.9D-22, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.253034 5 P py 9 1.083850 5 P py + 6 -0.261496 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.506242D-01 Symmetry=ag + MO Center= -1.4D-24, 5.6D-25, -2.0D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844987 5 P s 3 1.517945 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.650471D-01 Symmetry=ag + MO Center= 5.8D-27, -3.5D-27, -1.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.650476D-01 Symmetry=b2g + MO Center= 7.3D-12, -1.9D-33, -2.3D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.650509D-01 Symmetry=b3g + MO Center= -2.7D-46, 6.1D-12, -1.7D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.650542D-01 Symmetry=b1g + MO Center= -1.5D-35, 2.1D-37, 1.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.650548D-01 Symmetry=ag + MO Center= -4.6D-27, -2.2D-26, -1.3D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707107 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.144543D+00 Symmetry=ag + MO Center= 2.4D-27, -2.2D-25, 1.4D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881908 5 P s 14 2.590533 5 P dxx + 17 2.590534 5 P dyy 19 2.590532 5 P dzz + 2 0.629895 5 P s 1 0.203356 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.633936D+01 Symmetry=ag + MO Center= -1.2D-14, -2.3D-15, 3.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996630 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.375665D+00 Symmetry=ag + MO Center= 1.1D-11, -7.8D-12, -3.8D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043984 5 P s 1 0.298650 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.598596D+00 Symmetry=b1u + MO Center= -1.5D-26, -1.5D-26, 3.7D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996856 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.598596D+00 Symmetry=b3u + MO Center= -2.2D-12, 6.1D-23, 8.8D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996856 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.598595D+00 Symmetry=b2u + MO Center= -3.2D-23, 1.2D-12, -4.6D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996856 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.209647D-01 Symmetry=ag + MO Center= 2.6D-10, 3.1D-12, 1.2D-12, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.603244 5 P s 4 -0.557870 5 P s + 2 0.361805 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.420399D-01 Symmetry=b1u + MO Center= -3.7D-10, -3.2D-10, -2.0D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.594714 5 P pz 13 -0.542667 5 P pz + 7 -0.225260 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.420239D-01 Symmetry=b3u + MO Center= -2.5D-10, 4.8D-20, 2.9D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.594753 5 P px 11 -0.542629 5 P px + 5 -0.225270 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.420078D-01 Symmetry=b2u + MO Center= -1.8D-20, -2.5D-12, 7.6D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.594792 5 P py 12 -0.542592 5 P py + 6 -0.225280 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.392120D-01 Symmetry=ag + MO Center= -2.6D-25, -3.8D-25, 8.4D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.807510 5 P s 3 1.519004 5 P s + + Vector 11 Occ=0.000000D+00 E= 2.437015D-01 Symmetry=b1u + MO Center= -1.3D-25, -1.3D-25, 1.9D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.217656 5 P pz 13 1.171802 5 P pz + 7 -0.308392 5 P pz + + Vector 12 Occ=0.000000D+00 E= 2.437277D-01 Symmetry=b3u + MO Center= -1.2D-11, -1.1D-19, -2.0D-22, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.217637 5 P px 11 1.171819 5 P px + 5 -0.308384 5 P px + + Vector 13 Occ=0.000000D+00 E= 2.437539D-01 Symmetry=b2u + MO Center= 9.1D-20, 5.9D-12, 2.5D-22, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.217619 5 P py 12 1.171836 5 P py + 6 -0.308377 5 P py + + Vector 14 Occ=0.000000D+00 E= 7.130424D-01 Symmetry=ag + MO Center= 9.3D-26, -5.7D-27, -6.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.130432D-01 Symmetry=b2g + MO Center= 3.7D-10, -9.1D-29, -3.3D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.130483D-01 Symmetry=b3g + MO Center= -4.3D-42, 3.2D-10, -2.8D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.130535D-01 Symmetry=b1g + MO Center= -1.3D-36, 6.7D-35, -3.8D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.130543D-01 Symmetry=ag + MO Center= 3.0D-26, -6.8D-26, -4.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707106 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.212807D+00 Symmetry=ag + MO Center= 1.4D-24, -6.9D-25, 2.9D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885085 5 P s 14 2.589435 5 P dxx + 17 2.589436 5 P dyy 19 2.589434 5 P dzz + 2 0.626090 5 P s 1 0.202989 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 11 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.982 0.982 0.982 0.982 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 12 13 10 14 15 16 17 18 19 + overlap 0.982 0.982 0.997 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7561 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.843085 -7.875540 -1.967545 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.842959 -7.875427 -1.967532 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.843211 -7.875652 -1.967559 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.421 -0.142 7.590 + 2 2 6 8 b3g -0.421 -0.142 7.590 + 3 2 6 9 b2g -0.421 -0.142 7.591 + 4 1 9 10 b3u -0.227 0.222 12.210 + 5 1 8 10 b2u -0.227 0.222 12.210 + 6 1 7 10 au -0.227 0.222 12.210 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 0.9 + 2 12 0 0.24E-01 0.27E-01 1.0 + 3 18 0 0.58E-02 0.97E-03 1.0 + 4 24 5 0.52E-03 0.47E-04 1.0 + 5 25 6 0.29E-04 0.97E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.223241418123 a.u. + = 3.7561 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.298643960 a.u. 8.1265 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.99467 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19698 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05913 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11318 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10148 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10148 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97829 + Occ. 6 beta ag --- Virt. 11 beta b1u -0.06132 + ---------------------------------------------------------------------------- + Root 2 b3g 0.298658457 a.u. 8.1269 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X 0.99466 Y -0.00027 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19698 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05912 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10148 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08286 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08286 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10149 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97829 + Occ. 6 beta ag --- Virt. 12 beta b3u -0.06132 + ---------------------------------------------------------------------------- + Root 3 b2g 0.298672954 a.u. 8.1273 eV + = 3.7545 + ---------------------------------------------------------------------------- + Transition Moments X -0.00027 Y -0.99464 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19699 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05912 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10148 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10149 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11320 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97829 + Occ. 6 beta ag --- Virt. 13 beta b2u 0.06133 + ---------------------------------------------------------------------------- + Root 4 b2u 0.433912646 a.u. 11.8074 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.55923 + Transition Moments YY 0.00000 YZ 0.00010 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70593 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70782 + ---------------------------------------------------------------------------- + Root 5 au 0.433912660 a.u. 11.8074 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.90081 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.89833 YZ 0.00000 ZZ 1.80110 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81634 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40855 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40744 + ---------------------------------------------------------------------------- + Root 6 b3u 0.433922684 a.u. 11.8076 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00010 + Transition Moments YY 0.00000 YZ 1.55919 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70498 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70876 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.223241418123 + Excitation energy = 0.298643959850 + Excited state energy = -340.924597458273 + + + Task times cpu: 7.3s wall: 7.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 291.2 + Time prior to 1st pass: 291.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2401710186 -3.41D+02 3.35D-02 5.48D-02 291.6 + 6.77D-03 2.03D-02 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2681926953 -2.80D-02 8.75D-03 4.54D-03 292.1 + 7.13D-03 3.56D-03 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2717272796 -3.53D-03 1.32D-03 1.97D-04 292.6 + 1.01D-03 1.91D-04 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2718159627 -8.87D-05 1.43D-04 8.25D-07 293.0 + 1.62D-04 1.22D-06 + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2718172646 -1.30D-06 2.84D-05 6.57D-08 293.5 + 2.75D-05 7.78D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2718172999 -3.54D-08 8.62D-07 4.26D-11 294.0 + 3.87D-07 2.67D-11 + + + Total DFT energy = -341.271817299921 + One electron energy = -471.822075921882 + Coulomb energy = 153.782273215085 + Exchange-Corr. energy = -23.232014593124 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000008212 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.632612D+01 Symmetry=ag + MO Center= 2.4D-14, -5.7D-15, -4.1D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996559 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.395183D+00 Symmetry=ag + MO Center= -1.2D-11, 1.1D-11, -9.6D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045231 5 P s 1 0.299223 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.622599D+00 Symmetry=b1u + MO Center= -1.1D-26, -1.1D-26, 9.5D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996567 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.622598D+00 Symmetry=b3u + MO Center= 6.0D-13, 2.6D-23, -5.5D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996567 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.622597D+00 Symmetry=b2u + MO Center= -1.0D-22, -2.3D-12, 2.6D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996568 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.450347D-01 Symmetry=ag + MO Center= 7.3D-11, -6.0D-11, -4.5D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621395 5 P s 4 -0.415823 5 P s + 2 0.356334 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.301750D-01 Symmetry=b1u + MO Center= 1.5D-11, -5.7D-12, 3.7D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.823365 5 P pz 13 -0.300680 5 P pz + 7 -0.282502 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.301647D-01 Symmetry=b3u + MO Center= -3.1D-11, 5.5D-20, -3.9D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.823390 5 P px 11 -0.300651 5 P px + 5 -0.282507 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.301544D-01 Symmetry=b2u + MO Center= -5.1D-20, 2.2D-11, 2.0D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.823414 5 P py 12 -0.300623 5 P py + 6 -0.282513 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.298073D-01 Symmetry=b1u + MO Center= -2.4D-11, -1.2D-12, -3.8D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.255865 5 P pz 10 1.076300 5 P pz + 7 -0.258098 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.298368D-01 Symmetry=b3u + MO Center= -3.0D-11, -1.5D-20, -2.5D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.255872 5 P px 8 1.076282 5 P px + 5 -0.258092 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.298663D-01 Symmetry=b2u + MO Center= 1.6D-20, 3.0D-11, 6.5D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.255879 5 P py 9 1.076263 5 P py + 6 -0.258086 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.568793D-01 Symmetry=ag + MO Center= -1.7D-24, 1.1D-24, 3.7D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.845299 5 P s 3 1.510300 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.602422D-01 Symmetry=ag + MO Center= -1.1D-26, 5.7D-27, 1.5D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.602427D-01 Symmetry=b2g + MO Center= 9.1D-12, -3.0D-33, 9.5D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.602460D-01 Symmetry=b3g + MO Center= 2.2D-44, 6.9D-12, 4.9D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.602494D-01 Symmetry=b1g + MO Center= -2.3D-35, 7.7D-35, -2.1D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.602499D-01 Symmetry=ag + MO Center= -1.0D-27, 1.4D-27, 1.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707107 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.155102D+00 Symmetry=ag + MO Center= 1.0D-25, -2.2D-25, -1.1D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.885324 5 P s 14 2.590286 5 P dxx + 17 2.590286 5 P dyy 19 2.590285 5 P dzz + 2 0.629449 5 P s 1 0.203307 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.631347D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996601 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.392258D+00 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045528 5 P s 1 0.299245 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.610419D+00 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997557 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.610418D+00 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997557 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.610417D+00 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997557 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.168379D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.569961 5 P s 3 0.559996 5 P s + 2 0.356232 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.397198D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.596027 5 P pz 13 -0.541413 5 P pz + 7 -0.224409 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.397038D-01 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.596065 5 P px 11 -0.541377 5 P px + 5 -0.224418 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.396877D-01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.596103 5 P py 12 -0.541340 5 P py + 6 -0.224428 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.513729D-01 Symmetry=b1u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.217032 5 P pz 13 1.172381 5 P pz + 7 -0.306741 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.513991D-01 Symmetry=b3u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.217014 5 P px 11 1.172398 5 P px + 5 -0.306734 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.514254D-01 Symmetry=b2u + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.216995 5 P py 12 1.172415 5 P py + 6 -0.306727 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.536778D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.803723 5 P s 3 1.502683 5 P s + 14 -0.152235 5 P dxx 17 -0.152234 5 P dyy + 19 -0.152237 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.164632D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258810 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.164641D-01 Symmetry=b2g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.164693D-01 Symmetry=b3g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.164745D-01 Symmetry=b1g + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.164753D-01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258828 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.229854D+00 Symmetry=ag + MO Center= 1.3D-26, 3.0D-27, 4.1D-30, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893446 5 P s 14 2.589014 5 P dxx + 17 2.589015 5 P dyy 19 2.589013 5 P dzz + 2 0.626829 5 P s 1 0.203340 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.996 0.981 0.981 0.981 0.981 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.981 0.981 0.996 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7572 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.757696 -7.773377 -1.984320 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.757576 -7.773270 -1.984306 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.757817 -7.773483 -1.984333 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.417 -0.140 7.541 + 2 2 6 8 b3g -0.417 -0.140 7.541 + 3 2 6 9 b2g -0.417 -0.140 7.542 + 4 1 9 10 b3u -0.230 0.230 12.516 + 5 1 8 10 b2u -0.230 0.230 12.516 + 6 1 7 10 au -0.230 0.230 12.517 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 0.9 + 2 12 0 0.21E-01 0.26E-01 1.0 + 3 18 0 0.39E-02 0.82E-03 1.0 + 4 24 5 0.31E-03 0.18E-04 1.0 + 5 25 6 0.31E-04 0.30E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.271817299921 a.u. + = 3.7572 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.291255355 a.u. 7.9255 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 1.00056 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19439 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05671 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11301 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10132 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10133 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97737 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.07585 + ---------------------------------------------------------------------------- + Root 2 b3g 0.291269341 a.u. 7.9258 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X -1.00055 Y 0.00025 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19439 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05671 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10133 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08273 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08273 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10133 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97737 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.07585 + ---------------------------------------------------------------------------- + Root 3 b2g 0.291283328 a.u. 7.9262 eV + = 3.7540 + ---------------------------------------------------------------------------- + Transition Moments X -0.00025 Y -1.00053 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19440 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05670 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10133 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10133 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11302 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97737 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.07586 + ---------------------------------------------------------------------------- + Root 4 b2u 0.443720902 a.u. 12.0743 eV + = 3.7583 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.53112 + Transition Moments YY 0.00000 YZ -0.00015 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70603 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70774 + ---------------------------------------------------------------------------- + Root 5 au 0.443720916 a.u. 12.0743 eV + = 3.7583 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.88423 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.88237 YZ 0.00000 ZZ 1.76868 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81637 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40842 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40757 + ---------------------------------------------------------------------------- + Root 6 b3u 0.443731150 a.u. 12.0745 eV + = 3.7583 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00015 + Transition Moments YY 0.00000 YZ -1.53108 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70517 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70860 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.271817299921 + Excitation energy = 0.291255355191 + Excited state energy = -340.980561944730 + + + Task times cpu: 7.3s wall: 7.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 298.5 + Time prior to 1st pass: 298.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1611183400 -3.41D+02 2.56D-02 4.03D-02 298.9 + 6.91D-03 1.73D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1800429941 -1.89D-02 6.17D-03 2.46D-03 299.4 + 6.53D-03 2.83D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1824182367 -2.38D-03 9.34D-04 1.04D-04 299.9 + 5.87D-04 9.01D-05 + d= 0,ls=0.0,diis 4 -341.1824533591 -3.51D-05 1.07D-04 5.13D-07 300.3 + 5.80D-05 2.59D-07 + d= 0,ls=0.0,diis 5 -341.1824539124 -5.53D-07 1.26D-05 1.07D-08 300.8 + 5.14D-06 3.52D-09 + d= 0,ls=0.0,diis 6 -341.1824539094 3.01D-09 1.19D-06 8.15D-11 301.2 + 7.94D-07 5.47D-11 + + + Total DFT energy = -341.182453909357 + One electron energy = -471.495799424769 + Coulomb energy = 153.417108429634 + Exchange-Corr. energy = -23.103762914222 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000006199 + + Total iterative time = 2.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.716797D+01 Symmetry=ag + MO Center= 1.4D-14, -3.9D-15, -2.1D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996740 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.620909D+00 Symmetry=ag + MO Center= 2.6D-12, -2.0D-12, -1.1D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044015 5 P s 1 0.298522 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.776026D+00 Symmetry=b1u + MO Center= 2.0D-27, 2.0D-27, 1.2D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995870 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.776025D+00 Symmetry=b3u + MO Center= -8.0D-12, -1.7D-22, -1.5D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995870 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.776025D+00 Symmetry=b2u + MO Center= 1.3D-22, 6.0D-12, 1.1D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995870 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.073863D-01 Symmetry=ag + MO Center= 2.6D-28, -2.5D-28, 1.7D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.630754 5 P s 4 -0.432701 5 P s + 2 0.358888 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.651451D-01 Symmetry=b1u + MO Center= -3.8D-28, -3.9D-28, -4.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.792127 5 P pz 13 -0.336593 5 P pz + 7 -0.276288 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.651350D-01 Symmetry=b3u + MO Center= 2.3D-11, 1.4D-20, 1.3D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.792154 5 P px 11 -0.336562 5 P px + 5 -0.276295 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.651248D-01 Symmetry=b2u + MO Center= -1.3D-20, -2.1D-11, -1.2D-23, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.792181 5 P py 12 -0.336531 5 P py + 6 -0.276301 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.365840D-01 Symmetry=b1u + MO Center= -2.3D-28, -2.3D-28, -8.0D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.246719 5 P pz 10 1.099467 5 P pz + 7 -0.267349 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.366125D-01 Symmetry=b3u + MO Center= -1.7D-11, -4.4D-21, -3.9D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.246728 5 P px 8 1.099447 5 P px + 5 -0.267343 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.366410D-01 Symmetry=b2u + MO Center= 4.3D-21, 1.7D-11, 3.9D-24, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.246736 5 P py 9 1.099428 5 P py + 6 -0.267336 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.754081D-01 Symmetry=ag + MO Center= -1.2D-25, 2.4D-26, 2.5D-30, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841419 5 P s 3 1.519812 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.272976D-01 Symmetry=ag + MO Center= -1.3D-26, 4.1D-27, 2.6D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258813 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.272981D-01 Symmetry=b2g + MO Center= -2.0D-43, -1.6D-45, -1.4D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.273014D-01 Symmetry=b3g + MO Center= 7.9D-45, -6.5D-43, 8.1D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.273046D-01 Symmetry=b1g + MO Center= -1.4D-36, -4.8D-37, 4.9D-42, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.273052D-01 Symmetry=ag + MO Center= 6.3D-28, 1.3D-26, 1.9D-31, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707106 5 P dxx + 19 -0.258825 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.225556D+00 Symmetry=ag + MO Center= 4.9D-26, -2.3D-26, 5.3D-30, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881976 5 P s 14 2.590490 5 P dxx + 17 2.590491 5 P dyy 19 2.590490 5 P dzz + 2 0.629708 5 P s 1 0.203063 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.715436D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996781 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.608543D+00 Symmetry=ag + MO Center= 1.3D-11, -9.8D-12, -5.0D-14, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044352 5 P s 1 0.298537 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.755317D+00 Symmetry=b1u + MO Center= 2.3D-27, 2.3D-27, 5.6D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996280 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.755316D+00 Symmetry=b3u + MO Center= -8.6D-12, 1.2D-22, -3.5D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996280 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.755315D+00 Symmetry=b2u + MO Center= -8.8D-23, 6.2D-12, 2.6D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996280 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.758556D-01 Symmetry=ag + MO Center= -6.7D-27, 6.5D-27, -8.6D-31, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.618297 5 P s 4 -0.508377 5 P s + 2 0.360065 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.132472D-01 Symmetry=b1u + MO Center= -3.1D-27, -3.1D-27, -2.3D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.624682 5 P pz 13 -0.513477 5 P pz + 7 -0.233778 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.132322D-01 Symmetry=b3u + MO Center= -1.2D-11, 5.5D-21, -1.6D-23, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.624717 5 P px 11 -0.513442 5 P px + 5 -0.233787 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.132173D-01 Symmetry=b2u + MO Center= -5.1D-21, 1.1D-11, 1.5D-23, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.624753 5 P py 12 -0.513407 5 P py + 6 -0.233796 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.839333D-01 Symmetry=b1u + MO Center= -1.9D-27, -1.9D-27, -3.2D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.202539 5 P pz 13 1.184882 5 P pz + 7 -0.303878 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.839593D-01 Symmetry=b3u + MO Center= 7.5D-12, -1.6D-21, 4.5D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.202521 5 P px 11 1.184898 5 P px + 5 -0.303871 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.839853D-01 Symmetry=b2u + MO Center= 1.6D-21, -7.5D-12, -4.6D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.202502 5 P py 12 1.184913 5 P py + 6 -0.303864 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.945347D-01 Symmetry=ag + MO Center= 1.1D-25, -1.0D-25, 4.7D-31, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.822052 5 P s 3 1.506781 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.438424D-01 Symmetry=ag + MO Center= 4.9D-28, -5.4D-28, 7.4D-31, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.438432D-01 Symmetry=b2g + MO Center= 1.9D-42, -2.6D-45, 1.5D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.438478D-01 Symmetry=b3g + MO Center= -7.2D-45, 6.5D-43, -1.9D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.438525D-01 Symmetry=b1g + MO Center= 7.6D-39, -4.5D-36, 1.2D-42, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.438533D-01 Symmetry=ag + MO Center= 5.1D-27, 1.8D-27, 4.5D-31, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.280957D+00 Symmetry=ag + MO Center= 2.8D-25, -1.5D-26, -4.7D-30, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886657 5 P s 14 2.589633 5 P dxx + 17 2.589634 5 P dyy 19 2.589632 5 P dzz + 2 0.627553 5 P s 1 0.202972 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.989 0.989 0.989 0.989 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.989 0.989 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.010661 -8.110768 -1.899892 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.010528 -8.110648 -1.899880 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.010794 -8.110889 -1.899905 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.476 -0.113 9.867 + 2 2 6 8 b3g -0.476 -0.113 9.867 + 3 2 6 9 b2g -0.476 -0.113 9.868 + 4 1 9 10 b3u -0.265 0.237 13.652 + 5 1 8 10 b2u -0.265 0.237 13.652 + 6 1 7 10 au -0.265 0.237 13.653 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.4 + 2 12 0 0.30E-01 0.28E-01 1.6 + 3 18 0 0.53E-02 0.29E-02 1.6 + 4 24 2 0.96E-03 0.13E-04 1.6 + 5 28 6 0.65E-04 0.28E-06 1.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.182453909357 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.306052461 a.u. 8.3281 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.97182 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19270 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05992 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10925 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09795 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09795 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.98086 + ---------------------------------------------------------------------------- + Root 2 b3g 0.306066316 a.u. 8.3285 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X -0.97181 Y 0.00015 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19270 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05991 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09795 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.07998 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.07998 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09796 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.98085 + ---------------------------------------------------------------------------- + Root 3 b2g 0.306080171 a.u. 8.3289 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00015 Y 0.97180 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19271 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05991 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.09795 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.09796 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.10926 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.98085 + ---------------------------------------------------------------------------- + Root 4 b2u 0.429065904 a.u. 11.6755 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.60743 + Transition Moments YY 0.00000 YZ 0.00010 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70570 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70794 + ---------------------------------------------------------------------------- + Root 5 au 0.429065927 a.u. 11.6755 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.92807 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.92676 YZ 0.00000 ZZ -1.85665 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81628 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40826 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40770 + ---------------------------------------------------------------------------- + Root 6 b3u 0.429075395 a.u. 11.6757 eV + = 3.7533 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00010 + Transition Moments YY 0.00000 YZ 1.60739 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70458 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70906 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.182453909357 + Excitation energy = 0.306052461190 + Excited state energy = -340.876401448167 + + + Task times cpu: 10.4s wall: 10.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 308.8 + Time prior to 1st pass: 308.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -340.2822234431 -3.40D+02 1.92D-02 3.48D-02 309.0 + 6.05D-03 1.71D-02 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -340.2983347154 -1.61D-02 3.32D-03 9.25D-04 309.2 + 4.49D-03 1.53D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -340.2991331571 -7.98D-04 8.66D-04 6.23D-05 309.4 + 2.33D-04 2.81D-05 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -340.2991747494 -4.16D-05 1.55D-04 6.79D-07 309.6 + 3.30D-04 3.83D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -340.2991780745 -3.33D-06 1.34D-05 9.29D-09 309.7 + 1.68D-05 7.97D-09 + d= 0,ls=0.0,diis 6 -340.2991780849 -1.04D-08 8.19D-07 3.68D-11 309.9 + 4.14D-08 6.40D-13 + + + Total DFT energy = -340.299178084941 + One electron energy = -471.340214130703 + Coulomb energy = 153.248067379756 + Exchange-Corr. energy = -22.207031333995 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004894 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.801662D+01 Symmetry=ag + MO Center= -4.3D-15, 1.1D-14, -3.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996543 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.917674D+00 Symmetry=ag + MO Center= -1.5D-11, 1.4D-11, 1.4D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044408 5 P s 1 0.299227 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.996367D+00 Symmetry=b1u + MO Center= 3.9D-27, 3.8D-27, -1.4D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996247 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.996367D+00 Symmetry=b3u + MO Center= 1.4D-11, 6.4D-23, -4.3D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996247 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.996367D+00 Symmetry=b2u + MO Center= -5.7D-23, -1.3D-11, 3.8D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996248 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.881336D-01 Symmetry=ag + MO Center= 8.4D-10, -7.2D-10, -4.1D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.604710 5 P s 4 -0.450017 5 P s + 2 0.356051 5 P s + + Vector 7 Occ=1.000000D+00 E=-3.110867D-01 Symmetry=b1u + MO Center= 5.7D-25, 5.7D-25, 4.1D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.777175 5 P pz 13 -0.353444 5 P pz + 7 -0.271859 5 P pz + + Vector 8 Occ=1.000000D+00 E=-3.110772D-01 Symmetry=b3u + MO Center= -8.0D-10, 1.7D-20, -1.2D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.777203 5 P px 11 -0.353413 5 P px + 5 -0.271866 5 P px + + Vector 9 Occ=1.000000D+00 E=-3.110678D-01 Symmetry=b2u + MO Center= -1.4D-20, 6.9D-10, 1.0D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.777231 5 P py 12 -0.353382 5 P py + 6 -0.271872 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.693716D-01 Symmetry=b1u + MO Center= -5.4D-27, -5.4D-27, 9.7D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.242048 5 P pz 10 1.110101 5 P pz + 7 -0.270467 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.693992D-01 Symmetry=b3u + MO Center= -4.1D-11, -3.0D-21, 2.1D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.242056 5 P px 8 1.110082 5 P px + 5 -0.270460 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.694268D-01 Symmetry=b2u + MO Center= 2.4D-21, 3.2D-11, -1.7D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242065 5 P py 9 1.110062 5 P py + 6 -0.270453 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.157059D-01 Symmetry=ag + MO Center= -2.7D-25, 2.5D-25, 3.6D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.837326 5 P s 3 1.489240 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.060760D-01 Symmetry=ag + MO Center= 6.2D-27, -3.1D-26, 2.8D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.060765D-01 Symmetry=b2g + MO Center= -5.9D-41, -2.0D-43, 1.1D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.060796D-01 Symmetry=b3g + MO Center= 2.0D-43, 2.0D-40, 3.2D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.060827D-01 Symmetry=b1g + MO Center= -2.7D-36, 4.1D-36, -3.5D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.060833D-01 Symmetry=ag + MO Center= 2.4D-26, -4.9D-26, -8.3D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.356876D+00 Symmetry=ag + MO Center= 2.8D-25, -1.1D-25, 5.9D-29, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.892505 5 P s 14 2.589635 5 P dxx + 17 2.589636 5 P dyy 19 2.589634 5 P dzz + 2 0.630776 5 P s 1 0.203847 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.799932D+01 Symmetry=ag + MO Center= -2.0D-15, 9.8D-15, -3.2D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996595 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.899137D+00 Symmetry=ag + MO Center= -9.3D-12, 8.4D-12, 1.0D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045066 5 P s 1 0.299308 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.966643D+00 Symmetry=b1u + MO Center= -5.1D-27, -5.1D-27, -8.6D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996412 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.966642D+00 Symmetry=b3u + MO Center= 8.6D-12, 2.7D-23, 4.7D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996412 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.966641D+00 Symmetry=b2u + MO Center= -2.5D-23, -7.9D-12, -4.3D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996412 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.042470D-01 Symmetry=ag + MO Center= 1.3D-09, -1.1D-09, 7.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.624233 5 P s 4 -0.476398 5 P s + 2 0.357268 5 P s + + Vector 7 Occ=0.000000D+00 E=-4.692098D-02 Symmetry=b1u + MO Center= 1.4D-10, -5.5D-12, -1.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.582301 5 P pz 13 -0.554550 5 P pz + 7 -0.222696 5 P pz + + Vector 8 Occ=0.000000D+00 E=-4.690524D-02 Symmetry=b3u + MO Center= -1.3D-09, 1.9D-20, -3.4D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.582339 5 P px 11 -0.554513 5 P px + 5 -0.222705 5 P px + + Vector 9 Occ=0.000000D+00 E=-4.688949D-02 Symmetry=b2u + MO Center= -1.7D-20, 1.1D-09, 1.7D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.582377 5 P py 12 -0.554477 5 P py + 6 -0.222715 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.361750D-01 Symmetry=b1u + MO Center= -2.8D-10, 1.0D-11, -2.4D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.223627 5 P pz 13 1.166224 5 P pz + 7 -0.311670 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.362002D-01 Symmetry=b3u + MO Center= -3.2D-14, -5.6D-22, -4.4D-19, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.223609 5 P px 11 1.166242 5 P px + 5 -0.311663 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.362253D-01 Symmetry=b2u + MO Center= 6.2D-22, 2.5D-14, 7.9D-21, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.223591 5 P py 12 1.166259 5 P py + 6 -0.311656 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.764932D-01 Symmetry=ag + MO Center= 2.4D-26, -1.9D-26, 2.4D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830672 5 P s 3 1.489194 5 P s + + Vector 14 Occ=0.000000D+00 E= 8.313434D-01 Symmetry=ag + MO Center= 6.8D-26, -1.2D-26, 9.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.313441D-01 Symmetry=b2g + MO Center= 1.4D-10, 2.6D-30, 3.1D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.313487D-01 Symmetry=b3g + MO Center= -2.5D-44, -4.5D-12, -1.3D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.313533D-01 Symmetry=b1g + MO Center= 9.5D-36, -3.1D-37, -7.9D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.313540D-01 Symmetry=ag + MO Center= 2.9D-26, -3.8D-26, 7.0D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.412455D+00 Symmetry=ag + MO Center= -5.2D-26, 7.1D-27, -3.9D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.890477 5 P s 14 2.589490 5 P dxx + 17 2.589491 5 P dyy 19 2.589489 5 P dzz + 2 0.628697 5 P s 1 0.203402 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.986 0.986 0.986 0.986 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.986 0.986 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.145560 -8.287972 -1.857588 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.145422 -8.287847 -1.857576 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.145697 -8.288097 -1.857601 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.504 -0.047 12.444 + 2 2 6 8 b3g -0.504 -0.047 12.445 + 3 2 6 9 b2g -0.504 -0.047 12.445 + 4 1 9 10 b3u -0.311 0.269 15.795 + 5 1 8 10 b2u -0.311 0.269 15.795 + 6 1 7 10 au -0.311 0.269 15.795 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 0.6 + 2 12 0 0.48E-01 0.26E-01 0.7 + 3 18 0 0.32E-01 0.44E-02 0.7 + 4 24 0 0.56E-02 0.44E-03 0.7 + 5 30 5 0.37E-03 0.10E-04 0.7 + 6 31 6 0.36E-04 0.26E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -340.299178084941 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.294768140 a.u. 8.0211 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.94530 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17560 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06305 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11239 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10077 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10077 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97576 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.09823 + ---------------------------------------------------------------------------- + Root 2 b3g 0.294781064 a.u. 8.0214 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X -0.94529 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17561 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06305 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10077 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08228 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08228 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10077 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97576 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.09823 + ---------------------------------------------------------------------------- + Root 3 b2g 0.294793988 a.u. 8.0218 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.94528 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17561 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06304 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10077 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10077 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11240 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97575 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.09822 + ---------------------------------------------------------------------------- + Root 4 b2u 0.432454161 a.u. 11.7677 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.64130 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70533 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70792 + ---------------------------------------------------------------------------- + Root 5 au 0.432454193 a.u. 11.7677 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.94741 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.94656 YZ 0.00000 ZZ -1.89584 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81605 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40805 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40770 + ---------------------------------------------------------------------------- + Root 6 b3u 0.432463548 a.u. 11.7679 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 1.64126 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70403 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70922 + + Target root = 1 + Target symmetry = none + Ground state energy = -340.299178084941 + Excitation energy = 0.294768139987 + Excited state energy = -340.004409944955 + + + Task times cpu: 5.0s wall: 5.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 313.9 + Time prior to 1st pass: 313.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2013710318 -3.41D+02 2.09D-02 2.88D-02 314.2 + 7.18D-03 9.69D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2195832152 -1.82D-02 3.54D-03 1.17D-03 314.4 + 4.63D-03 1.91D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2205325916 -9.49D-04 7.04D-04 3.72D-05 314.7 + 3.75D-04 1.84D-05 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2205649526 -3.24D-05 1.22D-04 4.47D-07 314.9 + 2.47D-04 2.25D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2205668187 -1.87D-06 9.70D-06 5.09D-09 315.2 + 1.07D-05 3.51D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2205668233 -4.66D-09 5.85D-07 1.82D-11 315.5 + 1.37D-07 1.15D-12 + + + Total DFT energy = -341.220566823345 + One electron energy = -471.493896024314 + Coulomb energy = 153.417665579164 + Exchange-Corr. energy = -23.144336378196 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005291 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.822293D+01 Symmetry=ag + MO Center= 3.5D-14, -1.4D-14, -6.1D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996842 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.947960D+00 Symmetry=ag + MO Center= 1.9D-11, -1.7D-11, 4.6D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046048 5 P s 1 0.299116 5 P s + + Vector 3 Occ=1.000000D+00 E=-5.015131D+00 Symmetry=b1u + MO Center= -1.2D-26, -1.2D-26, -4.5D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996703 5 P pz + + Vector 4 Occ=1.000000D+00 E=-5.015131D+00 Symmetry=b3u + MO Center= -2.2D-11, -2.3D-22, -5.3D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996703 5 P px + + Vector 5 Occ=1.000000D+00 E=-5.015131D+00 Symmetry=b2u + MO Center= 2.0D-22, 1.9D-11, 4.6D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996703 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.898231D-01 Symmetry=ag + MO Center= 3.4D-11, -2.9D-11, -2.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.613154 5 P s 4 -0.441433 5 P s + 2 0.355004 5 P s + + Vector 7 Occ=1.000000D+00 E=-3.103229D-01 Symmetry=b1u + MO Center= 5.6D-10, -1.4D-10, -2.5D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.783675 5 P pz 13 -0.346162 5 P pz + 7 -0.272534 5 P pz + + Vector 8 Occ=1.000000D+00 E=-3.103135D-01 Symmetry=b3u + MO Center= -2.3D-11, 3.6D-21, 2.2D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.783703 5 P px 11 -0.346131 5 P px + 5 -0.272541 5 P px + + Vector 9 Occ=1.000000D+00 E=-3.103042D-01 Symmetry=b2u + MO Center= -3.2D-21, 1.8D-11, -2.6D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.783730 5 P py 12 -0.346100 5 P py + 6 -0.272547 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.705682D-01 Symmetry=b1u + MO Center= -1.1D-09, -6.1D-11, -2.2D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244097 5 P pz 10 1.105538 5 P pz + 7 -0.268098 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.705958D-01 Symmetry=b3u + MO Center= -8.3D-12, -9.7D-22, -1.8D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244106 5 P px 8 1.105519 5 P px + 5 -0.268091 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.706235D-01 Symmetry=b2u + MO Center= 1.2D-21, 9.0D-12, -4.4D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244115 5 P py 9 1.105499 5 P py + 6 -0.268084 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.183731D-01 Symmetry=ag + MO Center= -1.2D-25, -1.1D-25, 2.1D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839401 5 P s 3 1.489786 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.056012D-01 Symmetry=ag + MO Center= -5.7D-28, -6.1D-28, 7.2D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707110 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.056017D-01 Symmetry=b2g + MO Center= 5.2D-10, -3.8D-28, 4.5D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.056048D-01 Symmetry=b3g + MO Center= -2.2D-44, 2.0D-10, -1.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.056079D-01 Symmetry=b1g + MO Center= -1.8D-36, 1.1D-36, 3.6D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.056084D-01 Symmetry=ag + MO Center= -9.0D-28, -1.8D-27, 5.2D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965926 5 P dyy 14 -0.707103 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.352047D+00 Symmetry=ag + MO Center= -1.4D-26, 8.8D-27, -7.5D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891383 5 P s 14 2.589681 5 P dxx + 17 2.589682 5 P dyy 19 2.589680 5 P dzz + 2 0.628848 5 P s 1 0.202891 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.820607D+01 Symmetry=ag + MO Center= 3.3D-14, -1.3D-14, -6.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996895 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.931902D+00 Symmetry=ag + MO Center= 2.3D-11, -2.0D-11, 5.0D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046034 5 P s 1 0.298966 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.987861D+00 Symmetry=b1u + MO Center= -2.7D-26, -2.7D-26, -4.9D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996465 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.987860D+00 Symmetry=b3u + MO Center= -2.2D-11, 6.0D-23, -1.2D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996465 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.987859D+00 Symmetry=b2u + MO Center= -5.2D-23, 1.9D-11, 1.0D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996465 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.289993D-01 Symmetry=ag + MO Center= -7.1D-10, 6.3D-10, 3.8D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.634680 5 P s 4 -0.471331 5 P s + 2 0.357411 5 P s + + Vector 7 Occ=0.000000D+00 E=-6.925960D-02 Symmetry=b1u + MO Center= 3.4D-10, 1.5D-10, -8.5D-13, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.587500 5 P pz 13 -0.549585 5 P pz + 7 -0.223948 5 P pz + + Vector 8 Occ=0.000000D+00 E=-6.924399D-02 Symmetry=b3u + MO Center= 6.7D-10, 6.6D-20, -2.2D-18, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.587538 5 P px 11 -0.549548 5 P px + 5 -0.223957 5 P px + + Vector 9 Occ=0.000000D+00 E=-6.922838D-02 Symmetry=b2u + MO Center= -5.8D-20, -5.9D-10, 4.7D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.587576 5 P py 12 -0.549512 5 P py + 6 -0.223967 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.150603D-01 Symmetry=b1u + MO Center= -3.3D-26, -3.3D-26, -2.2D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.221141 5 P pz 13 1.168572 5 P pz + 7 -0.310601 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.150854D-01 Symmetry=b3u + MO Center= 4.2D-11, 4.4D-20, -2.4D-22, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.221123 5 P px 11 1.168590 5 P px + 5 -0.310594 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.151106D-01 Symmetry=b2u + MO Center= -4.3D-20, -3.9D-11, 1.5D-22, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.221105 5 P py 12 1.168607 5 P py + 6 -0.310587 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.523651D-01 Symmetry=ag + MO Center= 6.6D-25, -3.0D-25, 2.0D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831982 5 P s 3 1.492989 5 P s + + Vector 14 Occ=0.000000D+00 E= 8.081550D-01 Symmetry=ag + MO Center= 4.5D-26, 6.1D-28, 2.7D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 8.081557D-01 Symmetry=b2g + MO Center= -3.4D-10, 3.5D-29, 1.8D-22, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 8.081601D-01 Symmetry=b3g + MO Center= -1.1D-43, -1.5D-10, 7.7D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 8.081646D-01 Symmetry=b1g + MO Center= 1.4D-35, 5.8D-36, 2.3D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 8.081653D-01 Symmetry=ag + MO Center= -1.2D-26, -7.7D-26, 1.9D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.384329D+00 Symmetry=ag + MO Center= 1.4D-25, -1.7D-25, -8.1D-17, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888336 5 P s 14 2.589599 5 P dxx + 17 2.589600 5 P dyy 19 2.589599 5 P dzz + 2 0.627102 5 P s 1 0.202532 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.986 0.986 0.986 0.986 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.986 0.986 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.059561 -8.209001 -1.850560 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.059426 -8.208878 -1.850548 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.059695 -8.209123 -1.850572 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.529 -0.069 12.510 + 2 2 6 8 b3g -0.529 -0.069 12.511 + 3 2 6 9 b2g -0.529 -0.069 12.511 + 4 1 9 10 b3u -0.310 0.271 15.806 + 5 1 8 10 b2u -0.310 0.271 15.807 + 6 1 7 10 au -0.310 0.271 15.807 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 1.1 + 2 12 0 0.50E-01 0.27E-01 1.3 + 3 18 0 0.27E-01 0.48E-02 1.3 + 4 24 0 0.43E-02 0.28E-03 1.3 + 5 30 5 0.28E-03 0.81E-05 1.3 + 6 31 6 0.37E-04 0.15E-07 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.220566823345 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.311558457 a.u. 8.4779 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.95587 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18978 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06216 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.10952 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.09820 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.09820 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97790 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.08305 + ---------------------------------------------------------------------------- + Root 2 b3g 0.311571571 a.u. 8.4783 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.95586 Y 0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18978 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06215 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.09820 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08018 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08018 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.09821 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97790 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.08305 + ---------------------------------------------------------------------------- + Root 3 b2g 0.311584685 a.u. 8.4787 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.95586 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18979 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06215 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09820 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09820 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.10954 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97790 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.08305 + ---------------------------------------------------------------------------- + Root 4 b2u 0.432070866 a.u. 11.7573 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.62137 + Transition Moments YY 0.00000 YZ -0.00003 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70541 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70779 + ---------------------------------------------------------------------------- + Root 5 au 0.432070895 a.u. 11.7573 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.93594 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.93511 YZ 0.00000 ZZ -1.87278 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81600 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40804 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40769 + ---------------------------------------------------------------------------- + Root 6 b3u 0.432080387 a.u. 11.7575 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00003 + Transition Moments YY 0.00000 YZ 1.62133 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70422 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70897 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.220566823345 + Excitation energy = 0.311558456664 + Excited state energy = -340.909008366681 + + + Task times cpu: 8.7s wall: 8.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 322.6 + Time prior to 1st pass: 322.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2123366366 -3.41D+02 2.13D-02 2.91D-02 322.9 + 6.50D-03 8.35D-03 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2308577250 -1.85D-02 3.78D-03 1.32D-03 323.2 + 4.45D-03 1.81D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2317840789 -9.26D-04 6.62D-04 3.49D-05 323.6 + 3.04D-04 2.09D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2318115553 -2.75D-05 1.10D-04 3.76D-07 323.9 + 2.23D-04 1.90D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2318131722 -1.62D-06 1.07D-05 5.86D-09 324.2 + 1.25D-05 4.65D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2318131786 -6.40D-09 4.73D-07 1.18D-11 324.6 + 1.77D-07 1.62D-12 + + + Total DFT energy = -341.231813178643 + One electron energy = -471.518571972627 + Coulomb energy = 153.444750833189 + Exchange-Corr. energy = -23.157992039204 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005282 + + Total iterative time = 2.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.794638D+01 Symmetry=ag + MO Center= -8.5D-15, 2.2D-14, -5.6D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996827 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.870040D+00 Symmetry=ag + MO Center= -2.6D-13, 2.3D-13, 5.9D-17, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046005 5 P s 1 0.299106 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.955977D+00 Symmetry=b1u + MO Center= -9.0D-28, -9.0D-28, 6.2D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996600 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.955977D+00 Symmetry=b3u + MO Center= 2.3D-13, 2.7D-26, -1.1D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996600 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.955977D+00 Symmetry=b2u + MO Center= -2.8D-26, -2.3D-13, 3.0D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996600 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.790916D-01 Symmetry=ag + MO Center= 2.2D-09, -1.9D-09, -1.1D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.594886 5 P s 4 -0.447095 5 P s + 2 0.353611 5 P s + + Vector 7 Occ=1.000000D+00 E=-3.105155D-01 Symmetry=b1u + MO Center= 2.0D-12, -1.9D-13, 1.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.785757 5 P pz 13 -0.343814 5 P pz + 7 -0.273273 5 P pz + + Vector 8 Occ=1.000000D+00 E=-3.105059D-01 Symmetry=b3u + MO Center= -2.2D-09, 1.7D-19, -1.0D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.785784 5 P px 11 -0.343784 5 P px + 5 -0.273279 5 P px + + Vector 9 Occ=1.000000D+00 E=-3.104964D-01 Symmetry=b2u + MO Center= -1.5D-19, 1.9D-09, 4.5D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.785811 5 P py 12 -0.343753 5 P py + 6 -0.273286 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.575298D-01 Symmetry=b1u + MO Center= -5.5D-12, 3.3D-13, -8.8D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244748 5 P pz 10 1.104057 5 P pz + 7 -0.267730 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.575578D-01 Symmetry=b3u + MO Center= -2.0D-11, -5.4D-21, -3.5D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244757 5 P px 8 1.104037 5 P px + 5 -0.267723 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.575858D-01 Symmetry=b2u + MO Center= 1.2D-21, 4.5D-12, 3.4D-22, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244765 5 P py 9 1.104018 5 P py + 6 -0.267716 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.001464D-01 Symmetry=ag + MO Center= -6.5D-25, 7.5D-25, 8.5D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838036 5 P s 3 1.485987 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.744937D-01 Symmetry=ag + MO Center= 4.7D-26, -1.9D-26, 3.5D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.744942D-01 Symmetry=b2g + MO Center= 3.4D-12, 8.5D-35, 2.5D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.744973D-01 Symmetry=b3g + MO Center= -1.5D-45, -1.5D-13, -1.1D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.745004D-01 Symmetry=b1g + MO Center= 3.6D-37, -8.3D-35, 9.3D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.745009D-01 Symmetry=ag + MO Center= -9.5D-26, -1.4D-25, 2.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.320280D+00 Symmetry=ag + MO Center= 5.0D-26, -4.1D-26, -1.2D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.894214 5 P s 14 2.589493 5 P dxx + 17 2.589494 5 P dyy 19 2.589492 5 P dzz + 2 0.629652 5 P s 1 0.203199 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.793047D+01 Symmetry=ag + MO Center= -8.2D-15, 2.1D-14, -5.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996876 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.854129D+00 Symmetry=ag + MO Center= -1.8D-11, 1.7D-11, 5.9D-14, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.046322 5 P s 1 0.299081 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.929662D+00 Symmetry=b1u + MO Center= -2.4D-27, -2.5D-27, -5.1D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996638 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.929661D+00 Symmetry=b3u + MO Center= 1.7D-11, 1.2D-22, 4.4D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996638 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.929660D+00 Symmetry=b2u + MO Center= -1.2D-22, -1.6D-11, -4.3D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996638 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.137353D-01 Symmetry=ag + MO Center= 1.5D-09, -1.3D-09, 6.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.627116 5 P s 4 -0.460746 5 P s + 2 0.355944 5 P s + + Vector 7 Occ=0.000000D+00 E=-7.170231D-02 Symmetry=b1u + MO Center= -2.4D-11, 1.9D-11, -2.6D-12, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.631428 5 P pz 13 -0.506819 5 P pz + 7 -0.234796 5 P pz + + Vector 8 Occ=0.000000D+00 E=-7.168734D-02 Symmetry=b3u + MO Center= -1.5D-09, 2.2D-20, -4.9D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.631463 5 P px 11 -0.506783 5 P px + 5 -0.234805 5 P px + + Vector 9 Occ=0.000000D+00 E=-7.167236D-02 Symmetry=b2u + MO Center= -2.0D-20, 1.3D-09, 2.2D-18, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.631499 5 P py 12 -0.506748 5 P py + 6 -0.234814 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.182460D-01 Symmetry=b1u + MO Center= 5.3D-11, -2.0D-11, -5.6D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.199022 5 P pz 13 1.187746 5 P pz + 7 -0.301914 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.182721D-01 Symmetry=b3u + MO Center= -9.9D-12, -3.1D-23, 3.0D-19, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.199004 5 P px 11 1.187761 5 P px + 5 -0.301906 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.182983D-01 Symmetry=b2u + MO Center= -4.6D-22, 8.5D-12, -4.0D-20, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.198985 5 P py 12 1.187776 5 P py + 6 -0.301899 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.605469D-01 Symmetry=ag + MO Center= -5.4D-25, 1.6D-25, 5.5D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834669 5 P s 3 1.493552 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.891234D-01 Symmetry=ag + MO Center= 5.9D-26, -1.6D-26, 2.6D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.891242D-01 Symmetry=b2g + MO Center= -3.0D-11, -2.5D-31, -2.6D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.891288D-01 Symmetry=b3g + MO Center= -3.4D-42, 1.3D-12, 2.2D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.891335D-01 Symmetry=b1g + MO Center= 4.0D-36, -7.6D-36, 1.8D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.891343D-01 Symmetry=ag + MO Center= -4.7D-26, -6.7D-26, 1.9D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.367395D+00 Symmetry=ag + MO Center= 1.2D-25, -4.6D-26, -1.3D-13, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888976 5 P s 14 2.589689 5 P dxx + 17 2.589689 5 P dyy 19 2.589688 5 P dzz + 2 0.627602 5 P s 1 0.202639 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.991 0.991 0.991 0.991 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.991 0.991 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7501 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.032089 -8.194976 -1.837113 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.031955 -8.194855 -1.837100 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.032223 -8.195097 -1.837126 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.514 -0.072 12.028 + 2 2 6 8 b3g -0.514 -0.072 12.029 + 3 2 6 9 b2g -0.514 -0.072 12.029 + 4 1 9 10 b3u -0.310 0.258 15.457 + 5 1 8 10 b2u -0.311 0.258 15.457 + 6 1 7 10 au -0.311 0.258 15.457 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.3 + 2 12 0 0.48E-01 0.25E-01 1.5 + 3 18 0 0.21E-01 0.51E-02 1.5 + 4 24 0 0.37E-02 0.24E-03 1.5 + 5 30 5 0.25E-03 0.62E-05 1.5 + 6 31 6 0.22E-04 0.13E-07 0.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.231813178643 a.u. + = 3.7501 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.301820498 a.u. 8.2130 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.94400 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17931 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06458 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11426 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10245 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10245 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97662 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.07571 + ---------------------------------------------------------------------------- + Root 2 b3g 0.301833048 a.u. 8.2133 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.94399 Y -0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17931 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06458 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10245 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08365 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08365 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10246 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97662 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.07571 + ---------------------------------------------------------------------------- + Root 3 b2g 0.301845598 a.u. 8.2136 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.94399 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17932 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06457 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10245 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10245 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11428 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97662 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.07570 + ---------------------------------------------------------------------------- + Root 4 b2u 0.437333324 a.u. 11.9005 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.62080 + Transition Moments YY 0.00000 YZ -0.00004 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70556 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70764 + ---------------------------------------------------------------------------- + Root 5 au 0.437333348 a.u. 11.9005 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.93561 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.93468 YZ 0.00000 ZZ -1.87217 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81601 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40805 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40766 + ---------------------------------------------------------------------------- + Root 6 b3u 0.437342928 a.u. 11.9007 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00004 + Transition Moments YY 0.00000 YZ -1.62076 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70451 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70868 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.231813178643 + Excitation energy = 0.301820497905 + Excited state energy = -340.929992680738 + + + Task times cpu: 10.2s wall: 10.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 332.8 + Time prior to 1st pass: 332.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.0395480174 -3.41D+02 2.70D-02 4.46D-02 333.1 + 9.38D-03 2.84D-02 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.0547837785 -1.52D-02 1.19D-02 6.40D-03 333.4 + 7.24D-03 3.20D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.0590197596 -4.24D-03 2.79D-03 7.76D-04 333.7 + 1.66D-03 4.97D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.0594563254 -4.37D-04 4.39D-05 1.20D-07 334.0 + 1.04D-05 1.46D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.0594564086 -8.32D-08 1.19D-06 2.09D-10 334.3 + 3.01D-06 4.92D-10 + + + Total DFT energy = -341.059456408559 + One electron energy = -471.371118909270 + Coulomb energy = 153.274845031921 + Exchange-Corr. energy = -22.963182531209 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005060 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.637612D+01 Symmetry=ag + MO Center= -3.2D-17, 3.6D-16, -1.4D-16, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996745 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.350453D+00 Symmetry=ag + MO Center= -5.1D-11, 2.2D-11, 1.0D-11, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042114 5 P s 1 0.297765 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.571305D+00 Symmetry=b1u + MO Center= -2.9D-24, -2.9D-24, -1.0D-11, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995044 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.571305D+00 Symmetry=b3u + MO Center= 4.5D-11, 1.0D-21, 1.3D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995044 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.571304D+00 Symmetry=b2u + MO Center= -4.1D-22, -1.8D-11, -5.1D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995044 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.406588D-01 Symmetry=ag + MO Center= 2.4D-26, -2.0D-26, -4.4D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610296 5 P s 4 -0.437012 5 P s + 2 0.359162 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.309141D-01 Symmetry=b1u + MO Center= -6.3D-25, -6.3D-25, -7.9D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.778979 5 P pz 13 -0.351391 5 P pz + 7 -0.274768 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.309031D-01 Symmetry=b3u + MO Center= 2.5D-11, 1.6D-20, 2.0D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.779007 5 P px 11 -0.351359 5 P px + 5 -0.274775 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.308921D-01 Symmetry=b2u + MO Center= -1.5D-20, -2.3D-11, -1.8D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.779035 5 P py 12 -0.351327 5 P py + 6 -0.274782 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.956257D-01 Symmetry=b1u + MO Center= -1.0D-11, -6.2D-14, 1.5D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.242628 5 P pz 10 1.108784 5 P pz + 7 -0.271955 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.956544D-01 Symmetry=b3u + MO Center= -2.0D-11, -5.2D-21, -1.1D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.242637 5 P px 8 1.108764 5 P px + 5 -0.271948 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.956831D-01 Symmetry=b2u + MO Center= 4.9D-21, 1.9D-11, 3.4D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242646 5 P py 9 1.108744 5 P py + 6 -0.271941 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.333294D-01 Symmetry=ag + MO Center= 1.0D-25, 1.7D-25, -1.5D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840418 5 P s 3 1.511192 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.637048D-01 Symmetry=ag + MO Center= -5.5D-28, 2.5D-28, -2.5D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.637053D-01 Symmetry=b2g + MO Center= 1.0D-11, -9.3D-35, 4.0D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.637086D-01 Symmetry=b3g + MO Center= -5.2D-45, 6.2D-14, 2.4D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.637119D-01 Symmetry=b1g + MO Center= 1.6D-27, -1.2D-28, 5.6D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.637125D-01 Symmetry=ag + MO Center= -5.5D-27, -2.7D-27, -1.8D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.135087D+00 Symmetry=ag + MO Center= 7.5D-26, -2.5D-26, -6.2D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.886445 5 P s 14 2.590251 5 P dxx + 17 2.590252 5 P dyy 19 2.590250 5 P dzz + 2 0.632573 5 P s 1 0.204055 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.636491D+01 Symmetry=ag + MO Center= -3.6D-15, 3.4D-14, -1.4D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996770 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.338997D+00 Symmetry=ag + MO Center= -4.1D-11, 1.7D-11, 9.3D-12, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042197 5 P s 1 0.297740 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.555784D+00 Symmetry=b1u + MO Center= -3.1D-24, -3.0D-24, -9.1D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995521 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.555783D+00 Symmetry=b3u + MO Center= 3.9D-11, 3.5D-22, 1.3D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995521 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.555782D+00 Symmetry=b2u + MO Center= -1.4D-22, -1.6D-11, -5.2D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995521 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.404725D-01 Symmetry=ag + MO Center= 2.3D-09, -2.3D-09, 8.4D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.658792 5 P s 4 -0.453059 5 P s + 2 0.364345 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.367657D-01 Symmetry=b1u + MO Center= -2.6D-23, -2.6D-23, -8.5D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.722166 5 P pz 13 -0.413523 5 P pz + 7 -0.259653 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.367524D-01 Symmetry=b3u + MO Center= -2.3D-09, 6.8D-20, -5.5D-22, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.722197 5 P px 11 -0.413490 5 P px + 5 -0.259660 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.367392D-01 Symmetry=b2u + MO Center= -6.7D-20, 2.2D-09, 5.6D-22, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.722228 5 P py 12 -0.413457 5 P py + 6 -0.259668 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.535142D-01 Symmetry=b1u + MO Center= -2.5D-24, -2.5D-24, 8.3D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.223356 5 P pz 10 1.146619 5 P pz + 7 -0.284759 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.535420D-01 Symmetry=b3u + MO Center= -3.2D-11, -6.4D-21, 1.7D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.223367 5 P px 8 1.146599 5 P px + 5 -0.284752 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.535699D-01 Symmetry=b2u + MO Center= 5.8D-21, 2.9D-11, -1.2D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.223378 5 P py 9 1.146580 5 P py + 6 -0.284745 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.961699D-01 Symmetry=ag + MO Center= -2.0D-26, 8.1D-25, -4.6D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.836501 5 P s 3 1.543418 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.736774D-01 Symmetry=ag + MO Center= -2.6D-25, -7.3D-28, 1.1D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.736782D-01 Symmetry=b2g + MO Center= 1.1D-39, -3.1D-42, 1.2D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.736831D-01 Symmetry=b3g + MO Center= -2.4D-42, 2.3D-39, 1.6D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.736880D-01 Symmetry=b1g + MO Center= -1.9D-36, -2.2D-36, 3.7D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.736888D-01 Symmetry=ag + MO Center= -5.2D-27, -1.8D-25, 7.6D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.191235D+00 Symmetry=ag + MO Center= 1.8D-25, 1.3D-25, -2.0D-27, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872848 5 P s 14 2.590906 5 P dxx + 17 2.590907 5 P dyy 19 2.590905 5 P dzz + 2 0.628961 5 P s 1 0.202861 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.082191 -8.253617 -1.828575 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.082050 -8.253488 -1.828562 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.082333 -8.253745 -1.828588 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.440 -0.137 8.264 + 2 2 6 8 b3g -0.440 -0.137 8.265 + 3 2 6 9 b2g -0.440 -0.137 8.265 + 4 1 9 10 b3u -0.231 0.196 11.606 + 5 1 8 10 b2u -0.231 0.196 11.606 + 6 1 7 10 au -0.231 0.196 11.607 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.8 + 2 12 0 0.32E-01 0.31E-01 0.9 + 3 18 0 0.64E-02 0.15E-02 0.9 + 4 24 5 0.39E-03 0.44E-04 0.9 + 5 25 6 0.23E-04 0.96E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.059456408559 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.307443152 a.u. 8.3660 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.93346 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17859 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06777 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11494 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10306 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10306 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97928 + ---------------------------------------------------------------------------- + Root 2 b3g 0.307455913 a.u. 8.3663 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.93345 Y 0.00004 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17860 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06776 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10306 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08415 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08415 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10307 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97927 + ---------------------------------------------------------------------------- + Root 3 b2g 0.307468674 a.u. 8.3667 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.93345 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17860 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06775 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10306 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10306 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11496 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97927 + ---------------------------------------------------------------------------- + Root 4 b2u 0.416836146 a.u. 11.3427 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.65195 + Transition Moments YY 0.00000 YZ -0.00015 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70538 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70825 + ---------------------------------------------------------------------------- + Root 5 au 0.416836168 a.u. 11.3427 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.95574 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.95066 YZ 0.00000 ZZ -1.90805 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81625 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40908 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40691 + ---------------------------------------------------------------------------- + Root 6 b3u 0.416845054 a.u. 11.3429 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00015 + Transition Moments YY 0.00000 YZ 1.65191 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70394 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70969 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.059456408559 + Excitation energy = 0.307443151634 + Excited state energy = -340.752013256925 + + + Task times cpu: 5.7s wall: 5.7s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 338.4 + Time prior to 1st pass: 338.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1362623396 -3.41D+02 2.68D-02 4.05D-02 338.8 + 7.99D-03 2.26D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1515131680 -1.53D-02 1.11D-02 5.84D-03 339.1 + 6.86D-03 3.08D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1554645370 -3.95D-03 2.47D-03 6.09D-04 339.4 + 1.42D-03 3.95D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.1558006731 -3.36D-04 3.83D-05 8.60D-08 339.7 + 2.47D-05 2.69D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.1558007431 -7.00D-08 1.77D-06 4.35D-10 340.0 + 4.25D-06 9.78D-10 + + + Total DFT energy = -341.155800743061 + One electron energy = -471.381621855075 + Coulomb energy = 153.287936742775 + Exchange-Corr. energy = -23.062115630761 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005081 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.638909D+01 Symmetry=ag + MO Center= -5.3D-17, 3.2D-16, -9.5D-17, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996796 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.352860D+00 Symmetry=ag + MO Center= -6.7D-13, 2.1D-13, 2.0D-13, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042832 5 P s 1 0.297899 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.568413D+00 Symmetry=b1u + MO Center= -1.8D-13, 1.4D-13, -1.8D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995186 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.568413D+00 Symmetry=b3u + MO Center= 6.0D-13, 5.4D-25, -1.9D-21, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995186 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.568412D+00 Symmetry=b2u + MO Center= 1.5D-25, -1.6D-13, 2.8D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995186 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.402877D-01 Symmetry=ag + MO Center= 5.3D-11, -5.4D-11, 4.4D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.601365 5 P s 4 -0.438492 5 P s + 2 0.357693 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.303549D-01 Symmetry=b1u + MO Center= 3.8D-12, -6.0D-13, -3.4D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.780536 5 P pz 13 -0.349648 5 P pz + 7 -0.274883 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.303440D-01 Symmetry=b3u + MO Center= -5.1D-11, 6.1D-23, -8.5D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.780564 5 P px 11 -0.349617 5 P px + 5 -0.274889 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.303330D-01 Symmetry=b2u + MO Center= -7.3D-23, 5.3D-11, 4.7D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.780592 5 P py 12 -0.349585 5 P py + 6 -0.274896 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.995592D-01 Symmetry=b1u + MO Center= 1.0D-26, 1.0D-26, 6.7D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.243120 5 P pz 10 1.107695 5 P pz + 7 -0.271316 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.995879D-01 Symmetry=b3u + MO Center= -1.1D-12, -5.5D-24, 4.3D-25, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.243128 5 P px 8 1.107676 5 P px + 5 -0.271309 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.996166D-01 Symmetry=b2u + MO Center= 2.7D-24, 6.0D-13, -1.5D-25, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243137 5 P py 9 1.107656 5 P py + 6 -0.271302 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.367308D-01 Symmetry=ag + MO Center= -6.4D-25, 3.2D-25, 4.7D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840075 5 P s 3 1.506197 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.642306D-01 Symmetry=ag + MO Center= 3.1D-27, 2.2D-28, -1.0D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.642312D-01 Symmetry=b2g + MO Center= -3.6D-12, -2.1D-35, 3.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.642344D-01 Symmetry=b3g + MO Center= -1.4D-44, 4.5D-13, -6.2D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.642377D-01 Symmetry=b1g + MO Center= 7.7D-38, -9.2D-38, 2.8D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.642382D-01 Symmetry=ag + MO Center= -1.5D-27, -2.9D-27, -7.3D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.142935D+00 Symmetry=ag + MO Center= -5.9D-27, 1.3D-27, -2.5D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888611 5 P s 14 2.590084 5 P dxx + 17 2.590085 5 P dyy 19 2.590083 5 P dzz + 2 0.632287 5 P s 1 0.203949 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.637816D+01 Symmetry=ag + MO Center= -4.0D-16, 2.7D-14, -1.1D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996822 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.342601D+00 Symmetry=ag + MO Center= -5.3D-11, 1.2D-11, 1.8D-11, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042917 5 P s 1 0.297872 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.553527D+00 Symmetry=b1u + MO Center= -8.0D-24, -8.0D-24, -1.8D-11, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995710 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.553526D+00 Symmetry=b3u + MO Center= 5.0D-11, 6.9D-22, 2.2D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995710 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.553525D+00 Symmetry=b2u + MO Center= -1.3D-22, -9.2D-12, -4.0D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995710 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.371259D-01 Symmetry=ag + MO Center= 4.1D-09, -4.0D-09, 2.0D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.641541 5 P s 4 -0.457732 5 P s + 2 0.362074 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.346206D-01 Symmetry=b1u + MO Center= -1.1D-21, -1.1D-21, -2.0D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.714365 5 P pz 13 -0.421823 5 P pz + 7 -0.257365 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.346071D-01 Symmetry=b3u + MO Center= -4.0D-09, 1.1D-19, -2.1D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.714397 5 P px 11 -0.421790 5 P px + 5 -0.257373 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.345936D-01 Symmetry=b2u + MO Center= -1.1D-19, 4.0D-09, 2.1D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.714429 5 P py 12 -0.421756 5 P py + 6 -0.257380 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.522841D-01 Symmetry=b1u + MO Center= -1.0D-22, -1.0D-22, 2.0D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.220519 5 P pz 10 1.151503 5 P pz + 7 -0.286172 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.523119D-01 Symmetry=b3u + MO Center= -6.2D-11, -1.4D-20, 2.4D-21, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.220531 5 P px 8 1.151483 5 P px + 5 -0.286165 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.523397D-01 Symmetry=b2u + MO Center= 1.2D-20, 5.4D-11, -2.0D-21, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.220542 5 P py 9 1.151464 5 P py + 6 -0.286157 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.998939D-01 Symmetry=ag + MO Center= -9.1D-25, 3.1D-24, -4.2D-25, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835360 5 P s 3 1.535363 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.763493D-01 Symmetry=ag + MO Center= 3.9D-26, -2.3D-26, 1.7D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.763501D-01 Symmetry=b2g + MO Center= -2.4D-36, -1.2D-40, -7.7D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.763551D-01 Symmetry=b3g + MO Center= 1.5D-40, -2.1D-36, 2.1D-35, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.763601D-01 Symmetry=b1g + MO Center= -2.4D-34, -8.5D-36, 5.1D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.763609D-01 Symmetry=ag + MO Center= 1.0D-25, 8.7D-26, -2.0D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.199154D+00 Symmetry=ag + MO Center= -1.1D-25, -7.2D-25, -7.5D-27, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.876837 5 P s 14 2.590703 5 P dxx + 17 2.590704 5 P dyy 19 2.590702 5 P dzz + 2 0.629142 5 P s 1 0.202916 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7502 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.073954 -8.239330 -1.834624 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.073813 -8.239203 -1.834610 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.074095 -8.239457 -1.834638 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.437 -0.135 8.232 + 2 2 6 8 b3g -0.437 -0.135 8.232 + 3 2 6 9 b2g -0.437 -0.135 8.232 + 4 1 9 10 b3u -0.230 0.200 11.698 + 5 1 8 10 b2u -0.230 0.200 11.698 + 6 1 7 10 au -0.230 0.200 11.699 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.8 + 2 12 0 0.31E-01 0.30E-01 0.9 + 3 18 0 0.57E-02 0.14E-02 0.9 + 4 24 5 0.34E-03 0.31E-04 0.9 + 5 25 6 0.30E-04 0.58E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.155800743061 a.u. + = 3.7502 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.302631844 a.u. 8.2350 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.93747 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17731 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06713 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11476 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10290 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10290 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97939 + ---------------------------------------------------------------------------- + Root 2 b3g 0.302644503 a.u. 8.2354 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.93747 Y -0.00004 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17732 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06712 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10289 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08402 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08401 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10290 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97939 + ---------------------------------------------------------------------------- + Root 3 b2g 0.302657162 a.u. 8.2357 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.93746 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17732 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06712 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10290 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10290 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11477 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97939 + ---------------------------------------------------------------------------- + Root 4 b2u 0.418591956 a.u. 11.3905 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.64726 + Transition Moments YY 0.00000 YZ -0.00015 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70556 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70803 + ---------------------------------------------------------------------------- + Root 5 au 0.418591975 a.u. 11.3905 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.95259 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.94836 YZ 0.00000 ZZ 1.90264 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81622 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40888 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40708 + ---------------------------------------------------------------------------- + Root 6 b3u 0.418600980 a.u. 11.3907 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00015 + Transition Moments YY 0.00000 YZ 1.64722 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70433 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70925 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.155800743061 + Excitation energy = 0.302631843617 + Excited state energy = -340.853168899444 + + + Task times cpu: 5.6s wall: 5.6s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 344.1 + Time prior to 1st pass: 344.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1711284964 -3.41D+02 2.67D-02 3.91D-02 344.4 + 7.67D-03 2.12D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1861370774 -1.50D-02 1.11D-02 5.88D-03 344.7 + 6.82D-03 3.08D-03 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1901121911 -3.98D-03 2.47D-03 6.11D-04 345.0 + 1.39D-03 3.83D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.1904535610 -3.41D-04 4.17D-05 9.66D-08 345.3 + 2.73D-05 3.10D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.1904536355 -7.46D-08 3.11D-06 9.93D-10 345.6 + 4.83D-06 1.42D-09 + + + Total DFT energy = -341.190453635520 + One electron energy = -471.372929907180 + Coulomb energy = 153.279126779164 + Exchange-Corr. energy = -23.096650507505 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005054 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.639573D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996815 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.354860D+00 Symmetry=ag + MO Center= -6.0D-11, 2.0D-11, 1.5D-11, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043092 5 P s 1 0.297944 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.568423D+00 Symmetry=b1u + MO Center= -4.8D-24, -4.8D-24, -1.5D-11, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995239 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.568423D+00 Symmetry=b3u + MO Center= 5.4D-11, 1.5D-21, 1.7D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995239 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.568422D+00 Symmetry=b2u + MO Center= -4.3D-22, -1.5D-11, -4.8D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995239 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.406179D-01 Symmetry=ag + MO Center= 5.7D-09, -5.8D-09, 3.7D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598990 5 P s 4 -0.438069 5 P s + 2 0.357194 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.305618D-01 Symmetry=b1u + MO Center= 2.7D-12, -8.6D-13, -3.7D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.780212 5 P pz 13 -0.350014 5 P pz + 7 -0.274703 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.305508D-01 Symmetry=b3u + MO Center= -5.6D-09, 7.6D-19, -1.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.780240 5 P px 11 -0.349982 5 P px + 5 -0.274710 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.305398D-01 Symmetry=b2u + MO Center= -7.6D-19, 5.7D-09, 8.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.780268 5 P py 12 -0.349950 5 P py + 6 -0.274717 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.981731D-01 Symmetry=b1u + MO Center= -9.5D-12, -2.2D-13, 2.9D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.243017 5 P pz 10 1.107926 5 P pz + 7 -0.271306 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.982016D-01 Symmetry=b3u + MO Center= -1.1D-10, -5.2D-20, -8.5D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.243026 5 P px 8 1.107907 5 P px + 5 -0.271298 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.982300D-01 Symmetry=b2u + MO Center= 3.0D-20, 6.4D-11, 2.4D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243035 5 P py 9 1.107887 5 P py + 6 -0.271291 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.377645D-01 Symmetry=ag + MO Center= 1.0D-25, 9.3D-25, -2.3D-11, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.840176 5 P s 3 1.505158 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.638164D-01 Symmetry=ag + MO Center= -1.7D-25, -5.9D-26, -1.2D-12, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.638170D-01 Symmetry=b2g + MO Center= 6.8D-12, -5.0D-34, -5.0D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.638202D-01 Symmetry=b3g + MO Center= 1.9D-42, 1.1D-12, 9.2D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.638234D-01 Symmetry=b1g + MO Center= -2.5D-34, -1.3D-34, 1.1D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.638240D-01 Symmetry=ag + MO Center= 4.4D-25, 3.5D-25, -8.9D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.144899D+00 Symmetry=ag + MO Center= 3.4D-25, 2.9D-25, -1.3D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889105 5 P s 14 2.590046 5 P dxx + 17 2.590047 5 P dyy 19 2.590045 5 P dzz + 2 0.632170 5 P s 1 0.203892 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.638491D+01 Symmetry=ag + MO Center= 7.6D-15, 3.5D-14, -1.9D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996843 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.345003D+00 Symmetry=ag + MO Center= -7.5D-30, -1.7D-29, 1.1D-29, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043126 5 P s 1 0.297898 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.553798D+00 Symmetry=b1u + MO Center= -2.1D-26, -2.1D-26, 2.4D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995752 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.553797D+00 Symmetry=b3u + MO Center= -1.3D-14, -1.5D-26, 1.2D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995752 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.553796D+00 Symmetry=b2u + MO Center= -4.2D-26, -3.9D-14, 3.4D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995752 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.365342D-01 Symmetry=ag + MO Center= 3.4D-09, -3.3D-09, 1.1D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.637842 5 P s 4 -0.461617 5 P s + 2 0.361701 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.350338D-01 Symmetry=b1u + MO Center= -1.6D-22, -1.6D-22, -1.1D-10, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.706917 5 P pz 13 -0.429694 5 P pz + 7 -0.255435 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.350201D-01 Symmetry=b3u + MO Center= -3.3D-09, 2.0D-20, -4.6D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.706949 5 P px 11 -0.429660 5 P px + 5 -0.255443 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.350064D-01 Symmetry=b2u + MO Center= -2.0D-20, 3.2D-09, 4.5D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.706982 5 P py 12 -0.429627 5 P py + 6 -0.255451 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.504079D-01 Symmetry=b1u + MO Center= -1.1D-23, -1.1D-23, 7.8D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.217771 5 P pz 10 1.156092 5 P pz + 7 -0.287750 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.504356D-01 Symmetry=b3u + MO Center= -6.3D-11, -3.9D-21, 9.0D-22, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.217783 5 P px 8 1.156073 5 P px + 5 -0.287743 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.504633D-01 Symmetry=b2u + MO Center= 3.5D-21, 5.5D-11, -7.9D-22, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.217795 5 P py 9 1.156053 5 P py + 6 -0.287736 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.954785D-01 Symmetry=ag + MO Center= -1.1D-24, 8.8D-25, -3.5D-26, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834403 5 P s 3 1.530417 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.772992D-01 Symmetry=ag + MO Center= -4.4D-26, 5.1D-26, 4.0D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.773001D-01 Symmetry=b2g + MO Center= 2.6D-38, 2.3D-41, 7.6D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.773051D-01 Symmetry=b3g + MO Center= -1.7D-42, 5.1D-38, -1.1D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.773101D-01 Symmetry=b1g + MO Center= 9.6D-36, -1.5D-36, -8.6D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.773109D-01 Symmetry=ag + MO Center= 9.8D-26, 2.9D-26, 2.0D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.199285D+00 Symmetry=ag + MO Center= -3.5D-25, 1.4D-25, 1.5D-26, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878520 5 P s 14 2.590567 5 P dxx + 17 2.590568 5 P dyy 19 2.590566 5 P dzz + 2 0.629016 5 P s 1 0.202923 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.081764 -8.242225 -1.839540 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.081624 -8.242098 -1.839526 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.081905 -8.242352 -1.839553 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.437 -0.135 8.204 + 2 2 6 8 b3g -0.437 -0.135 8.205 + 3 2 6 9 b2g -0.437 -0.135 8.205 + 4 1 9 10 b3u -0.231 0.198 11.666 + 5 1 8 10 b2u -0.231 0.198 11.666 + 6 1 7 10 au -0.231 0.198 11.666 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.8 + 2 12 0 0.32E-01 0.31E-01 0.9 + 3 18 0 0.66E-02 0.15E-02 0.9 + 4 24 5 0.37E-03 0.51E-04 0.9 + 5 25 6 0.29E-04 0.74E-07 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.190453635520 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.301408845 a.u. 8.2018 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.93974 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17745 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06713 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11448 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10265 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10265 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97949 + ---------------------------------------------------------------------------- + Root 2 b3g 0.301421600 a.u. 8.2021 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.93974 Y -0.00009 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17746 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06712 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10265 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08381 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08381 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10265 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97949 + ---------------------------------------------------------------------------- + Root 3 b2g 0.301434355 a.u. 8.2024 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00009 Y -0.93973 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17746 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06711 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10265 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10265 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11450 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97949 + ---------------------------------------------------------------------------- + Root 4 b2u 0.418753322 a.u. 11.3949 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.64779 + Transition Moments YY 0.00000 YZ 0.00023 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70540 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70818 + ---------------------------------------------------------------------------- + Root 5 au 0.418753344 a.u. 11.3949 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.95327 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.94832 YZ 0.00000 ZZ -1.90324 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81621 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40904 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40692 + ---------------------------------------------------------------------------- + Root 6 b3u 0.418762216 a.u. 11.3951 eV + = 3.7517 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00023 + Transition Moments YY 0.00000 YZ 1.64775 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70400 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70957 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.190453635520 + Excitation energy = 0.301408845079 + Excited state energy = -340.889044790441 + + + Task times cpu: 5.7s wall: 5.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 349.7 + Time prior to 1st pass: 349.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2458772504 -3.41D+02 3.20D-02 4.84D-02 350.3 + 7.52D-03 1.87D-02 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2664398585 -2.06D-02 9.96D-03 5.75D-03 350.9 + 8.32D-03 4.72D-03 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2729954306 -6.56D-03 1.15D-03 1.75D-04 351.4 + 7.86D-04 1.70D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2730506208 -5.52D-05 1.38D-04 6.12D-07 352.1 + 3.63D-05 1.22D-07 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2730512225 -6.02D-07 2.31D-05 2.76D-08 352.6 + 1.26D-05 1.45D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2730512173 5.21D-09 3.05D-06 4.98D-10 353.2 + 1.52D-06 2.43D-10 + + + Total DFT energy = -341.273051217318 + One electron energy = -471.700355695432 + Coulomb energy = 153.643789824169 + Exchange-Corr. energy = -23.216485346055 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000006993 + + Total iterative time = 3.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.634610D+01 Symmetry=ag + MO Center= -9.0D-17, 1.9D-16, -2.8D-17, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996633 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.395753D+00 Symmetry=ag + MO Center= -4.5D-11, 4.0D-11, -1.4D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045126 5 P s 1 0.299028 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.616874D+00 Symmetry=b1u + MO Center= -2.1D-13, 1.8D-13, 1.4D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996382 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.616874D+00 Symmetry=b3u + MO Center= 3.5D-11, 1.2D-21, 1.8D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996382 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.616873D+00 Symmetry=b2u + MO Center= -1.1D-21, -3.3D-11, -8.2D-20, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996382 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.449811D-01 Symmetry=ag + MO Center= 6.5D-11, -5.3D-11, -5.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.612896 5 P s 4 -0.421245 5 P s + 2 0.355802 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.313289D-01 Symmetry=b1u + MO Center= 9.6D-12, -1.1D-12, 4.6D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.806252 5 P pz 13 -0.320487 5 P pz + 7 -0.278753 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.313183D-01 Symmetry=b3u + MO Center= -2.9D-11, 3.5D-20, -2.8D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.806278 5 P px 11 -0.320457 5 P px + 5 -0.278759 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.313077D-01 Symmetry=b2u + MO Center= -3.3D-20, 2.0D-11, 1.4D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.806304 5 P py 12 -0.320427 5 P py + 6 -0.278765 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.116284D-01 Symmetry=b1u + MO Center= -2.3D-11, -3.1D-13, -4.1D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.250957 5 P pz 10 1.089172 5 P pz + 7 -0.262846 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.116578D-01 Symmetry=b3u + MO Center= -2.6D-11, -1.0D-20, -1.3D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.250965 5 P px 8 1.089153 5 P px + 5 -0.262839 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.116872D-01 Symmetry=b2u + MO Center= 1.0D-20, 2.6D-11, 3.5D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.250973 5 P py 9 1.089134 5 P py + 6 -0.262832 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.465319D-01 Symmetry=ag + MO Center= -1.6D-25, 2.5D-25, 4.0D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844081 5 P s 3 1.506841 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.596166D-01 Symmetry=ag + MO Center= 7.0D-27, -1.9D-27, 1.9D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707107 5 P dxx + 17 -0.258813 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.596172D-01 Symmetry=b2g + MO Center= 1.4D-11, -1.2D-33, 5.8D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.596205D-01 Symmetry=b3g + MO Center= -8.7D-48, 1.2D-12, 6.2D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.596238D-01 Symmetry=b1g + MO Center= -6.6D-36, 1.4D-35, -3.1D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.596244D-01 Symmetry=ag + MO Center= -8.7D-27, 6.8D-27, 1.4D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707106 5 P dxx + 19 -0.258825 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.147236D+00 Symmetry=ag + MO Center= -2.9D-28, 5.9D-26, 6.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887112 5 P s 14 2.590157 5 P dxx + 17 2.590158 5 P dyy 19 2.590156 5 P dzz + 2 0.629888 5 P s 1 0.203386 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.633421D+01 Symmetry=ag + MO Center= -1.7D-14, 1.7D-14, -2.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996672 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.389307D+00 Symmetry=ag + MO Center= -8.7D-30, 1.4D-29, -3.0D-30, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044996 5 P s 1 0.298906 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.602963D+00 Symmetry=b1u + MO Center= -1.6D-28, -1.5D-28, 2.9D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997031 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.602962D+00 Symmetry=b3u + MO Center= 1.2D-14, 7.7D-28, -6.8D-28, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997031 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.602961D+00 Symmetry=b2u + MO Center= -9.8D-28, -1.6D-14, 8.4D-28, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997031 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.236379D-01 Symmetry=ag + MO Center= 2.9D-09, -2.6D-09, -1.8D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.608587 5 P s 4 -0.521358 5 P s + 2 0.359664 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.357142D-01 Symmetry=b1u + MO Center= 4.4D-23, 4.4D-23, 1.8D-11, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.642910 5 P pz 13 -0.495398 5 P pz + 7 -0.237094 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.356994D-01 Symmetry=b3u + MO Center= -2.9D-09, 3.7D-19, -6.8D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.642945 5 P px 11 -0.495363 5 P px + 5 -0.237103 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.356846D-01 Symmetry=b2u + MO Center= -3.3D-19, 2.5D-09, 6.0D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.642981 5 P py 12 -0.495327 5 P py + 6 -0.237111 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.508142D-01 Symmetry=b1u + MO Center= -2.8D-24, -2.8D-24, 7.0D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.192917 5 P pz 13 1.192555 5 P pz + 7 -0.298804 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.508409D-01 Symmetry=b3u + MO Center= -1.5D-11, -3.2D-20, 6.0D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.192898 5 P px 11 1.192570 5 P px + 5 -0.298797 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.508675D-01 Symmetry=b2u + MO Center= 2.8D-20, 1.3D-11, -5.1D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.192879 5 P py 12 1.192584 5 P py + 6 -0.298790 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.714050D-01 Symmetry=ag + MO Center= -6.0D-25, -6.8D-25, 8.9D-28, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.818374 5 P s 3 1.525198 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.035835D-01 Symmetry=ag + MO Center= -1.1D-25, -3.1D-26, -2.8D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707107 5 P dxx + 17 -0.258813 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.035843D-01 Symmetry=b2g + MO Center= -6.9D-40, -9.2D-42, 1.5D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.035893D-01 Symmetry=b3g + MO Center= -6.1D-43, 3.0D-39, -1.5D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.035944D-01 Symmetry=b1g + MO Center= 8.6D-35, -4.4D-35, -5.8D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.035952D-01 Symmetry=ag + MO Center= -1.8D-25, -5.5D-26, 2.0D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707107 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.210461D+00 Symmetry=ag + MO Center= 7.6D-27, 1.3D-26, 1.9D-28, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.882870 5 P s 14 2.589939 5 P dxx + 17 2.589940 5 P dyy 19 2.589937 5 P dzz + 2 0.626307 5 P s 1 0.202707 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.990 0.990 0.990 0.990 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.990 0.990 0.999 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7532 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.869188 -7.952684 -1.916504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.869059 -7.952569 -1.916490 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.869317 -7.952800 -1.916517 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.424 -0.136 7.835 + 2 2 6 8 b3g -0.424 -0.136 7.835 + 3 2 6 9 b2g -0.424 -0.136 7.836 + 4 1 9 10 b3u -0.231 0.212 12.053 + 5 1 8 10 b2u -0.231 0.212 12.053 + 6 1 7 10 au -0.231 0.212 12.053 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 0.9 + 2 12 0 0.25E-01 0.27E-01 1.0 + 3 18 0 0.41E-02 0.98E-03 1.0 + 4 24 5 0.19E-03 0.16E-04 1.0 + 5 25 6 0.30E-04 0.23E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.273051217318 a.u. + = 3.7532 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.296633296 a.u. 8.0718 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.96956 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18590 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05894 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11285 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10118 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10118 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.98016 + ---------------------------------------------------------------------------- + Root 2 b3g 0.296647144 a.u. 8.0722 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X -0.96955 Y 0.00012 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18591 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05894 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10118 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08262 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08262 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10119 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.98016 + ---------------------------------------------------------------------------- + Root 3 b2g 0.296660993 a.u. 8.0726 eV + = 3.7527 + ---------------------------------------------------------------------------- + Transition Moments X -0.00012 Y -0.96954 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18591 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05893 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10118 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10119 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11286 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.98016 + ---------------------------------------------------------------------------- + Root 4 b2u 0.429605341 a.u. 11.6902 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57942 + Transition Moments YY 0.00000 YZ -0.00015 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70584 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70793 + ---------------------------------------------------------------------------- + Root 5 au 0.429605357 a.u. 11.6902 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.91288 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.90957 YZ 0.00000 ZZ 1.82439 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81635 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40874 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40727 + ---------------------------------------------------------------------------- + Root 6 b3u 0.429615034 a.u. 11.6904 eV + = 3.7542 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00015 + Transition Moments YY 0.00000 YZ -1.57938 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70478 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70898 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.273051217318 + Excitation energy = 0.296633295895 + Excited state energy = -340.976417921423 + + + Task times cpu: 8.0s wall: 8.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 357.8 + Time prior to 1st pass: 357.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2486046364 -3.41D+02 3.25D-02 5.05D-02 358.3 + 9.94D-03 2.59D-02 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2714379064 -2.28D-02 1.06D-02 5.99D-03 358.9 + 8.64D-03 4.40D-03 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2757905774 -4.35D-03 1.75D-03 3.48D-04 359.5 + 1.74D-03 3.56D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2759982220 -2.08D-04 1.62D-04 9.82D-07 360.1 + 5.40D-05 2.55D-07 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2759992703 -1.05D-06 2.32D-05 3.71D-08 360.6 + 1.68D-05 2.51D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2759992732 -2.84D-09 1.45D-06 1.37D-10 361.2 + 8.77D-07 9.10D-11 + + + Total DFT energy = -341.275999273179 + One electron energy = -471.705263165152 + Coulomb energy = 153.649369670916 + Exchange-Corr. energy = -23.220105778944 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000007398 + + Total iterative time = 3.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.633723D+01 Symmetry=ag + MO Center= 2.5D-14, -2.5D-14, 3.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996609 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.393457D+00 Symmetry=ag + MO Center= 1.0D-11, -6.2D-12, -1.9D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044928 5 P s 1 0.299013 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.616798D+00 Symmetry=b1u + MO Center= -1.2D-25, -1.2D-25, 1.9D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996323 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.616797D+00 Symmetry=b3u + MO Center= -1.8D-11, -6.3D-22, 1.2D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996323 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.616797D+00 Symmetry=b2u + MO Center= 4.3D-22, 1.2D-11, -7.8D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996323 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.495753D-01 Symmetry=ag + MO Center= 7.9D-11, -6.8D-11, -4.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.613204 5 P s 4 -0.417354 5 P s + 2 0.355830 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.353813D-01 Symmetry=b1u + MO Center= 8.8D-12, -3.5D-12, 3.6D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.809027 5 P pz 13 -0.317293 5 P pz + 7 -0.279551 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.353708D-01 Symmetry=b3u + MO Center= -4.3D-11, 3.6D-20, -4.2D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.809053 5 P px 11 -0.317263 5 P px + 5 -0.279557 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.353603D-01 Symmetry=b2u + MO Center= -3.3D-20, 3.5D-11, 1.9D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.809079 5 P py 12 -0.317234 5 P py + 6 -0.279563 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.054721D-01 Symmetry=b1u + MO Center= -1.2D-11, -1.5D-12, -2.8D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.251771 5 P pz 10 1.087110 5 P pz + 7 -0.262224 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.055010D-01 Symmetry=b3u + MO Center= -2.8D-11, -1.1D-20, -7.5D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.251779 5 P px 8 1.087091 5 P px + 5 -0.262217 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.055299D-01 Symmetry=b2u + MO Center= 1.1D-20, 2.7D-11, 2.4D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.251786 5 P py 9 1.087072 5 P py + 6 -0.262211 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.453012D-01 Symmetry=ag + MO Center= -3.6D-25, 2.8D-25, 2.8D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844961 5 P s 3 1.506448 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.539225D-01 Symmetry=ag + MO Center= 5.7D-27, -3.4D-27, 1.6D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707107 5 P dxx + 17 -0.258814 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.539231D-01 Symmetry=b2g + MO Center= 2.8D-12, -5.7D-34, 2.2D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.539264D-01 Symmetry=b3g + MO Center= 1.0D-45, 5.0D-12, 1.9D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.539298D-01 Symmetry=b1g + MO Center= 1.2D-36, -1.4D-35, 7.0D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.539303D-01 Symmetry=ag + MO Center= -6.6D-28, -3.7D-27, 1.1D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707107 5 P dxx + 19 -0.258824 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.144909D+00 Symmetry=ag + MO Center= -2.3D-26, 9.2D-26, 3.2D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887194 5 P s 14 2.590167 5 P dxx + 17 2.590168 5 P dyy 19 2.590166 5 P dzz + 2 0.630239 5 P s 1 0.203499 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.632546D+01 Symmetry=ag + MO Center= 1.1D-14, -2.2D-14, 3.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996649 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.388410D+00 Symmetry=ag + MO Center= 2.7D-11, -2.0D-11, -1.9D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044355 5 P s 1 0.298735 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.604231D+00 Symmetry=b1u + MO Center= -1.1D-25, -1.1D-25, 1.8D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996776 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.604230D+00 Symmetry=b3u + MO Center= -2.1D-11, 4.3D-22, 1.2D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996776 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.604229D+00 Symmetry=b2u + MO Center= -3.1D-22, 1.5D-11, -8.7D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996776 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.237429D-01 Symmetry=ag + MO Center= 3.5D-10, -1.5D-10, -2.7D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.627949 5 P s 4 -0.537206 5 P s + 2 0.363132 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.393214D-01 Symmetry=b1u + MO Center= 4.5D-23, 4.5D-23, 2.7D-11, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.618612 5 P pz 13 -0.519451 5 P pz + 7 -0.231419 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.393061D-01 Symmetry=b3u + MO Center= -3.4D-10, 3.8D-20, -5.0D-22, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.618649 5 P px 11 -0.519415 5 P px + 5 -0.231429 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.392909D-01 Symmetry=b2u + MO Center= -2.1D-20, 1.3D-10, 1.7D-22, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.618686 5 P py 12 -0.519378 5 P py + 6 -0.231438 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.468842D-01 Symmetry=b1u + MO Center= -2.5D-27, -2.6D-27, 1.5D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.205689 5 P pz 13 1.182276 5 P pz + 7 -0.304059 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.469104D-01 Symmetry=b3u + MO Center= -2.4D-11, -7.1D-20, 1.4D-21, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.205670 5 P px 11 1.182292 5 P px + 5 -0.304052 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.469365D-01 Symmetry=b2u + MO Center= 5.8D-20, 1.7D-11, -1.1D-21, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.205651 5 P py 12 1.182308 5 P py + 6 -0.304045 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.499380D-01 Symmetry=ag + MO Center= -3.7D-25, 6.5D-25, -1.2D-26, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.813759 5 P s 3 1.535781 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.097718D-01 Symmetry=ag + MO Center= -3.6D-26, 1.2D-26, 7.2D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258814 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.097727D-01 Symmetry=b2g + MO Center= -1.3D-39, -1.5D-41, -4.6D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.097776D-01 Symmetry=b3g + MO Center= 1.5D-41, 4.2D-39, 9.8D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.097825D-01 Symmetry=b1g + MO Center= 1.2D-35, 5.8D-36, -7.1D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.097833D-01 Symmetry=ag + MO Center= -6.1D-27, -2.3D-26, -7.3D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258824 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.207223D+00 Symmetry=ag + MO Center= 8.7D-25, 7.5D-26, -6.7D-30, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878120 5 P s 14 2.589951 5 P dxx + 17 2.589952 5 P dyy 19 2.589950 5 P dzz + 2 0.624909 5 P s 1 0.202384 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.986 0.986 0.986 0.986 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.986 0.986 0.998 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7546 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.858097 -7.919904 -1.938193 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.857971 -7.919791 -1.938180 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.858224 -7.920017 -1.938207 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.424 -0.139 7.740 + 2 2 6 8 b3g -0.424 -0.139 7.740 + 3 2 6 9 b2g -0.424 -0.139 7.740 + 4 1 9 10 b3u -0.235 0.205 11.996 + 5 1 8 10 b2u -0.235 0.205 11.996 + 6 1 7 10 au -0.235 0.205 11.996 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 0.9 + 2 12 0 0.29E-01 0.28E-01 1.0 + 3 18 0 0.70E-02 0.14E-02 1.0 + 4 24 5 0.40E-03 0.70E-04 1.0 + 5 25 6 0.28E-04 0.10E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.275999273179 a.u. + = 3.7546 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.302902176 a.u. 8.2424 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.97731 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19288 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05877 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11366 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10191 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10191 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.98005 + ---------------------------------------------------------------------------- + Root 2 b3g 0.302917066 a.u. 8.2428 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X -0.97730 Y 0.00020 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19288 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05876 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10191 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08321 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08321 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10191 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.98005 + ---------------------------------------------------------------------------- + Root 3 b2g 0.302931955 a.u. 8.2432 eV + = 3.7562 + ---------------------------------------------------------------------------- + Transition Moments X 0.00020 Y 0.97729 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19289 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05876 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10191 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10191 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11367 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.98005 + ---------------------------------------------------------------------------- + Root 4 b2u 0.431263304 a.u. 11.7353 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57236 + Transition Moments YY 0.00000 YZ -0.00034 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70545 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70835 + ---------------------------------------------------------------------------- + Root 5 au 0.431263325 a.u. 11.7353 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.90968 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.90472 YZ 0.00000 ZZ 1.81620 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81636 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40913 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40692 + ---------------------------------------------------------------------------- + Root 6 b3u 0.431272729 a.u. 11.7355 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00034 + Transition Moments YY 0.00000 YZ -1.57232 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70399 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70979 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.275999273179 + Excitation energy = 0.302902176204 + Excited state energy = -340.973097096975 + + + Task times cpu: 8.0s wall: 8.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 365.7 + Time prior to 1st pass: 365.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2183682086 -3.41D+02 3.24D-02 5.09D-02 366.3 + 9.05D-03 2.45D-02 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2407716940 -2.24D-02 1.03D-02 5.79D-03 366.9 + 8.64D-03 4.48D-03 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2454266638 -4.65D-03 1.57D-03 2.96D-04 367.4 + 1.57D-03 3.16D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2455874084 -1.61D-04 1.75D-04 1.02D-06 368.0 + 2.69D-05 9.76D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2455884466 -1.04D-06 2.72D-05 4.34D-08 368.6 + 1.59D-05 2.44D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2455884496 -2.99D-09 2.53D-06 3.86D-10 369.2 + 9.84D-07 1.43D-10 + + + Total DFT energy = -341.245588449625 + One electron energy = -471.704359413582 + Coulomb energy = 153.647916182030 + Exchange-Corr. energy = -23.189145218073 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000007307 + + Total iterative time = 3.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.632362D+01 Symmetry=ag + MO Center= 9.0D-15, -1.7D-14, 6.9D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996596 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.392316D+00 Symmetry=ag + MO Center= -7.1D-12, 5.2D-12, 1.4D-14, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044918 5 P s 1 0.299040 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.615272D+00 Symmetry=b1u + MO Center= -1.9D-13, 1.6D-13, -2.8D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996315 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.615272D+00 Symmetry=b3u + MO Center= -1.6D-12, -5.5D-23, 1.0D-20, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996315 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.615271D+00 Symmetry=b2u + MO Center= 3.4D-23, 1.0D-12, -3.3D-21, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996315 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.495719D-01 Symmetry=ag + MO Center= 7.6D-09, -6.5D-09, 1.5D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.608948 5 P s 4 -0.418825 5 P s + 2 0.355457 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.355705D-01 Symmetry=b1u + MO Center= 9.6D-12, -3.0D-12, -1.6D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.808950 5 P pz 13 -0.317382 5 P pz + 7 -0.279549 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.355599D-01 Symmetry=b3u + MO Center= -7.6D-09, 1.3D-18, 5.6D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.808975 5 P px 11 -0.317353 5 P px + 5 -0.279556 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.355493D-01 Symmetry=b2u + MO Center= -1.1D-18, 6.5D-09, -2.4D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.809001 5 P py 12 -0.317323 5 P py + 6 -0.279562 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.071675D-01 Symmetry=b1u + MO Center= -1.6D-11, -1.3D-12, 1.5D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.251749 5 P pz 10 1.087167 5 P pz + 7 -0.262255 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.071967D-01 Symmetry=b3u + MO Center= -5.0D-11, -2.4D-20, 1.3D-20, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.251756 5 P px 8 1.087148 5 P px + 5 -0.262249 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.072259D-01 Symmetry=b2u + MO Center= -8.5D-21, -5.9D-12, 8.0D-22, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.251764 5 P py 9 1.087129 5 P py + 6 -0.262242 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.449207D-01 Symmetry=ag + MO Center= -2.4D-24, -7.4D-26, -1.2D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844637 5 P s 3 1.502914 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.536549D-01 Symmetry=ag + MO Center= -9.0D-25, 1.9D-25, -4.3D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707107 5 P dxx + 17 -0.258814 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.536555D-01 Symmetry=b2g + MO Center= 7.0D-12, -1.8D-33, 3.1D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.536589D-01 Symmetry=b3g + MO Center= 2.7D-45, 4.1D-12, -6.5D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.536623D-01 Symmetry=b1g + MO Center= -1.8D-34, 1.5D-34, -9.6D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.536628D-01 Symmetry=ag + MO Center= -2.6D-25, -3.9D-25, -3.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707107 5 P dxx + 19 -0.258824 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.147094D+00 Symmetry=ag + MO Center= -1.1D-24, 7.8D-25, 2.1D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.888539 5 P s 14 2.590063 5 P dxx + 17 2.590064 5 P dyy 19 2.590063 5 P dzz + 2 0.630477 5 P s 1 0.203620 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.631193D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996636 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.386915D+00 Symmetry=ag + MO Center= 1.1D-11, -8.7D-12, -2.2D-14, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044379 5 P s 1 0.298775 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.602459D+00 Symmetry=b1u + MO Center= -7.0D-28, -7.0D-28, 9.4D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996768 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.602458D+00 Symmetry=b3u + MO Center= -5.8D-12, 8.9D-23, 4.3D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996768 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.602457D+00 Symmetry=b2u + MO Center= -7.5D-23, 4.9D-12, -3.6D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996768 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.261777D-01 Symmetry=ag + MO Center= -2.6D-26, 2.5D-26, 8.9D-30, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621909 5 P s 4 -0.532223 5 P s + 2 0.362231 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.410751D-01 Symmetry=b1u + MO Center= -1.1D-26, -1.1D-26, 4.5D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.621919 5 P pz 13 -0.516204 5 P pz + 7 -0.232271 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.410599D-01 Symmetry=b3u + MO Center= -1.2D-11, 6.2D-21, 3.0D-23, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.621956 5 P px 11 -0.516167 5 P px + 5 -0.232281 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.410447D-01 Symmetry=b2u + MO Center= -5.9D-21, 1.2D-11, -2.8D-23, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.621994 5 P py 12 -0.516131 5 P py + 6 -0.232290 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.422467D-01 Symmetry=b1u + MO Center= -8.5D-27, -8.5D-27, 7.9D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.203986 5 P pz 13 1.183697 5 P pz + 7 -0.303435 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.422730D-01 Symmetry=b3u + MO Center= 7.3D-12, -1.6D-21, -7.9D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.203967 5 P px 11 1.183713 5 P px + 5 -0.303428 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.422994D-01 Symmetry=b2u + MO Center= 1.8D-21, -8.0D-12, 8.6D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.203948 5 P py 12 1.183730 5 P py + 6 -0.303420 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.540117D-01 Symmetry=ag + MO Center= 1.2D-26, -1.1D-26, -1.6D-29, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.815222 5 P s 3 1.537660 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.054515D-01 Symmetry=ag + MO Center= -6.8D-27, -9.4D-28, -4.7D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707106 5 P dxx + 17 -0.258814 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.054524D-01 Symmetry=b2g + MO Center= 9.1D-43, 7.7D-44, 1.1D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.054572D-01 Symmetry=b3g + MO Center= -2.9D-43, 7.4D-42, 1.1D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.054621D-01 Symmetry=b1g + MO Center= 1.8D-36, 7.6D-37, 5.4D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.054629D-01 Symmetry=ag + MO Center= 3.1D-27, -1.4D-27, -3.6D-31, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707107 5 P dxx + 19 -0.258824 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.208599D+00 Symmetry=ag + MO Center= -9.3D-27, -3.5D-26, 3.2D-29, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878269 5 P s 14 2.590078 5 P dxx + 17 2.590079 5 P dyy 19 2.590077 5 P dzz + 2 0.625463 5 P s 1 0.202485 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.987 0.987 0.987 0.987 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.987 0.987 0.998 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7542 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.854058 -7.922595 -1.931463 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.853931 -7.922481 -1.931450 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.854184 -7.922709 -1.931476 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.426 -0.141 7.758 + 2 2 6 8 b3g -0.426 -0.141 7.758 + 3 2 6 9 b2g -0.426 -0.141 7.759 + 4 1 9 10 b3u -0.236 0.207 12.047 + 5 1 8 10 b2u -0.236 0.207 12.047 + 6 1 7 10 au -0.236 0.207 12.048 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 0.9 + 2 12 0 0.27E-01 0.27E-01 1.0 + 3 18 0 0.55E-02 0.12E-02 1.0 + 4 24 5 0.27E-03 0.41E-04 1.0 + 5 25 6 0.29E-04 0.56E-07 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.245588449625 a.u. + = 3.7542 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.303926423 a.u. 8.2703 eV + = 3.7558 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.97426 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19232 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05842 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11374 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10198 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10198 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.98005 + ---------------------------------------------------------------------------- + Root 2 b3g 0.303941120 a.u. 8.2707 eV + = 3.7558 + ---------------------------------------------------------------------------- + Transition Moments X 0.97425 Y -0.00014 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19233 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05841 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10198 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08327 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08326 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10198 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.98005 + ---------------------------------------------------------------------------- + Root 3 b2g 0.303955818 a.u. 8.2711 eV + = 3.7558 + ---------------------------------------------------------------------------- + Transition Moments X -0.00014 Y -0.97424 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19233 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05841 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10198 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10198 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11375 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.98005 + ---------------------------------------------------------------------------- + Root 4 b2u 0.431691049 a.u. 11.7469 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.57239 + Transition Moments YY 0.00000 YZ -0.00026 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70564 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70817 + ---------------------------------------------------------------------------- + Root 5 au 0.431691067 a.u. 11.7469 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.90924 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.90513 YZ 0.00000 ZZ 1.81625 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81637 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40894 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40710 + ---------------------------------------------------------------------------- + Root 6 b3u 0.431700617 a.u. 11.7472 eV + = 3.7550 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00026 + Transition Moments YY 0.00000 YZ 1.57235 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70438 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70943 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.245588449625 + Excitation energy = 0.303926423106 + Excited state energy = -340.941662026519 + + + Task times cpu: 8.0s wall: 8.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 373.8 + Time prior to 1st pass: 373.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2350879173 -3.41D+02 3.24D-02 5.27D-02 374.4 + 6.06D-03 2.11D-02 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2586172042 -2.35D-02 9.90D-03 5.07D-03 374.9 + 7.24D-03 3.24D-03 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2590222921 -4.05D-04 1.75D-03 3.40D-04 375.5 + 2.33D-03 6.06D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2593524716 -3.30D-04 2.35D-04 2.82D-06 376.1 + 1.04D-04 1.08D-06 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2593551784 -2.71D-06 1.52D-05 2.13D-08 376.6 + 1.71D-05 2.80D-08 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2593551810 -2.61D-09 5.81D-07 1.33D-11 377.2 + 7.11D-07 5.87D-11 + + + Total DFT energy = -341.259355181002 + One electron energy = -471.710721145299 + Coulomb energy = 153.656051714108 + Exchange-Corr. energy = -23.204685749811 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000007307 + + Total iterative time = 3.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.632720D+01 Symmetry=ag + MO Center= 1.3D-15, -1.2D-15, 5.4D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996566 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.393588D+00 Symmetry=ag + MO Center= -1.2D-13, 1.6D-13, -4.9D-15, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044640 5 P s 1 0.299010 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.620841D+00 Symmetry=b1u + MO Center= -1.7D-13, 1.5D-13, -4.7D-16, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996357 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.620840D+00 Symmetry=b3u + MO Center= 4.5D-14, -5.2D-26, 1.2D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996357 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.620840D+00 Symmetry=b2u + MO Center= -6.5D-26, -1.1D-13, -2.1D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996357 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.523621D-01 Symmetry=ag + MO Center= 6.4D-11, -5.2D-11, 3.0D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.604493 5 P s 4 -0.419166 5 P s + 2 0.355184 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.385853D-01 Symmetry=b1u + MO Center= 1.0D-11, -3.0D-12, -3.6D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.811952 5 P pz 13 -0.313922 5 P pz + 7 -0.280186 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.385748D-01 Symmetry=b3u + MO Center= -6.4D-11, 1.1D-22, 1.5D-20, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.811977 5 P px 11 -0.313892 5 P px + 5 -0.280192 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.385643D-01 Symmetry=b2u + MO Center= -9.5D-23, 5.3D-11, -7.0D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.812003 5 P py 12 -0.313863 5 P py + 6 -0.280198 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.091927D-01 Symmetry=b1u + MO Center= -1.9D-11, -1.0D-12, 3.9D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.252621 5 P pz 10 1.084929 5 P pz + 7 -0.261414 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.092223D-01 Symmetry=b3u + MO Center= -1.5D-14, 3.3D-25, 1.7D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.252628 5 P px 8 1.084910 5 P px + 5 -0.261407 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.092518D-01 Symmetry=b2u + MO Center= -4.1D-24, -6.2D-13, 7.4D-23, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.252636 5 P py 9 1.084891 5 P py + 6 -0.261401 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.416293D-01 Symmetry=ag + MO Center= -5.7D-25, -4.3D-25, -3.8D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844576 5 P s 3 1.495118 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.496271D-01 Symmetry=ag + MO Center= -2.0D-27, 8.8D-28, -5.8D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.496277D-01 Symmetry=b2g + MO Center= 9.0D-12, -2.3D-33, -3.4D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.496311D-01 Symmetry=b3g + MO Center= 8.4D-45, 3.8D-12, -1.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.496344D-01 Symmetry=b1g + MO Center= -1.3D-36, 7.4D-37, 3.9D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.496350D-01 Symmetry=ag + MO Center= 8.5D-28, 3.3D-27, -4.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.141136D+00 Symmetry=ag + MO Center= -6.1D-27, 4.9D-27, 1.9D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891002 5 P s 14 2.589872 5 P dxx + 17 2.589873 5 P dyy 19 2.589871 5 P dzz + 2 0.631141 5 P s 1 0.203929 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.631453D+01 Symmetry=ag + MO Center= -2.0D-14, 4.2D-15, 6.3D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996602 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.386261D+00 Symmetry=ag + MO Center= 1.0D-13, 4.7D-15, -5.4D-15, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044776 5 P s 1 0.298985 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.606295D+00 Symmetry=b1u + MO Center= -1.4D-27, -1.4D-27, -1.9D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997164 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.606294D+00 Symmetry=b3u + MO Center= 1.8D-14, -8.4D-27, 2.4D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997164 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.606293D+00 Symmetry=b2u + MO Center= 3.2D-26, -8.8D-14, -2.0D-28, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997164 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.216909D-01 Symmetry=ag + MO Center= 1.9D-10, -1.7D-10, 3.5D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.579551 5 P s 4 -0.538964 5 P s + 2 0.357601 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.482153D-01 Symmetry=b1u + MO Center= -1.3D-11, 2.4D-12, -4.3D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.599381 5 P pz 10 -0.534396 5 P pz + 7 0.209407 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.481977D-01 Symmetry=b3u + MO Center= -2.0D-10, -4.7D-22, 3.6D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.599337 5 P px 8 -0.534444 5 P px + 5 0.209419 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.481801D-01 Symmetry=b2u + MO Center= 4.2D-22, 1.8D-10, -1.5D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.599293 5 P py 9 -0.534492 5 P py + 6 0.209431 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.974180D-01 Symmetry=b1u + MO Center= 1.2D-11, 7.0D-12, 4.2D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.245317 5 P pz 13 1.143831 5 P pz + 7 -0.318404 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.974442D-01 Symmetry=b3u + MO Center= 8.0D-12, 2.5D-22, -3.2D-21, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.245296 5 P px 11 1.143854 5 P px + 5 -0.318396 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.974704D-01 Symmetry=b2u + MO Center= -2.2D-22, -7.3D-12, 2.5D-23, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.245275 5 P py 12 1.143877 5 P py + 6 -0.318388 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.339383D-01 Symmetry=ag + MO Center= -9.6D-25, -8.8D-25, -4.1D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.813239 5 P s 3 1.510310 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.022605D-01 Symmetry=ag + MO Center= -4.1D-27, -3.2D-27, -7.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258810 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.022614D-01 Symmetry=b2g + MO Center= 6.9D-13, -2.7D-34, 1.1D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.022665D-01 Symmetry=b3g + MO Center= 7.9D-45, -9.4D-12, 4.8D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.022717D-01 Symmetry=b1g + MO Center= 3.0D-36, -8.5D-36, 2.9D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.022725D-01 Symmetry=ag + MO Center= 5.7D-27, -3.2D-27, -5.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258828 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.209433D+00 Symmetry=ag + MO Center= 7.6D-26, -1.6D-26, 2.2D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.889653 5 P s 14 2.589480 5 P dxx + 17 2.589481 5 P dyy 19 2.589479 5 P dzz + 2 0.627704 5 P s 1 0.203378 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.998 0.972 0.972 0.972 0.972 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.972 0.972 0.998 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7544 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.833883 -7.892798 -1.941085 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.833757 -7.892685 -1.941071 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.834009 -7.892911 -1.941099 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.422 -0.148 7.442 + 2 2 6 8 b3g -0.422 -0.148 7.442 + 3 2 6 9 b2g -0.422 -0.148 7.443 + 4 1 9 10 b3u -0.239 0.209 12.184 + 5 1 8 10 b2u -0.239 0.209 12.184 + 6 1 7 10 au -0.239 0.209 12.185 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 0.9 + 2 12 0 0.26E-01 0.26E-01 1.0 + 3 18 0 0.71E-02 0.12E-02 1.0 + 4 24 5 0.72E-03 0.72E-04 1.0 + 5 25 6 0.47E-04 0.25E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.259355181002 a.u. + = 3.7544 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.289183544 a.u. 7.8691 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.97677 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18394 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.05871 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11358 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10183 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10184 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97253 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.12402 + ---------------------------------------------------------------------------- + Root 2 b3g 0.289197106 a.u. 7.8695 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.97676 Y 0.00024 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18394 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.05871 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10183 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08315 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08315 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10184 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97253 + Occ. 6 beta ag --- Virt. 11 beta b3u 0.12402 + ---------------------------------------------------------------------------- + Root 3 b2g 0.289210670 a.u. 7.8698 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00024 Y 0.97675 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18394 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.05870 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10184 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10184 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11359 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97253 + Occ. 6 beta ag --- Virt. 12 beta b2u -0.12401 + ---------------------------------------------------------------------------- + Root 4 b2u 0.434891539 a.u. 11.8340 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.56729 + Transition Moments YY 0.00000 YZ 0.00007 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70578 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70795 + ---------------------------------------------------------------------------- + Root 5 au 0.434891555 a.u. 11.8340 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.90576 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.90264 YZ 0.00000 ZZ 1.81042 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81634 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40869 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40729 + ---------------------------------------------------------------------------- + Root 6 b3u 0.434901463 a.u. 11.8343 eV + = 3.7554 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00007 + Transition Moments YY 0.00000 YZ -1.56725 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70469 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70904 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.259355181002 + Excitation energy = 0.289183544055 + Excited state energy = -340.970171636947 + + + Task times cpu: 8.0s wall: 8.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 381.7 + Time prior to 1st pass: 381.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.2396124947 -3.41D+02 3.26D-02 5.15D-02 382.3 + 8.05D-03 2.08D-02 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2653515928 -2.57D-02 9.57D-03 4.61D-03 382.9 + 5.45D-03 2.59D-03 + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2637320197 1.62D-03 1.92D-03 3.37D-04 383.5 + 2.14D-03 4.69D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2640235431 -2.92D-04 1.98D-04 4.08D-06 384.1 + 3.56D-04 9.89D-06 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2640304146 -6.87D-06 1.15D-05 1.42D-08 384.6 + 3.01D-05 1.16D-07 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.2640304355 -2.09D-08 1.58D-06 1.81D-10 385.2 + 1.09D-06 1.51D-10 + + + Total DFT energy = -341.264030435509 + One electron energy = -471.710148172153 + Coulomb energy = 153.658521244924 + Exchange-Corr. energy = -23.212403508279 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000007526 + + Total iterative time = 3.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.632975D+01 Symmetry=ag + MO Center= 1.2D-14, 5.5D-15, -3.8D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996594 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.394321D+00 Symmetry=ag + MO Center= -1.6D-11, 1.7D-11, 7.3D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045240 5 P s 1 0.299153 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.617764D+00 Symmetry=b1u + MO Center= -3.7D-26, -3.8D-26, -7.2D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996496 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.617763D+00 Symmetry=b3u + MO Center= 7.8D-12, 2.7D-22, 4.0D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996497 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.617763D+00 Symmetry=b2u + MO Center= -3.6D-22, -1.1D-11, -5.3D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996497 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.500062D-01 Symmetry=ag + MO Center= 6.7D-11, -5.6D-11, 2.4D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.598797 5 P s 4 -0.416785 5 P s + 2 0.353928 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.355222D-01 Symmetry=b1u + MO Center= 9.0D-12, -3.4D-12, -6.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.814982 5 P pz 13 -0.310422 5 P pz + 7 -0.280640 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.355118D-01 Symmetry=b3u + MO Center= -3.1D-11, 3.6D-20, 6.4D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.815007 5 P px 11 -0.310393 5 P px + 5 -0.280645 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.355013D-01 Symmetry=b2u + MO Center= -3.3D-20, 2.4D-11, -3.0D-21, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.815032 5 P py 12 -0.310364 5 P py + 6 -0.280651 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.128555D-01 Symmetry=b1u + MO Center= -1.3D-11, -1.2D-12, 1.4D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.253493 5 P pz 10 1.082660 5 P pz + 7 -0.260394 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.128846D-01 Symmetry=b3u + MO Center= -2.7D-11, -1.1D-20, 2.1D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.253500 5 P px 8 1.082641 5 P px + 5 -0.260387 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.129137D-01 Symmetry=b2u + MO Center= 1.0D-20, 2.6D-11, -6.4D-22, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.253507 5 P py 9 1.082622 5 P py + 6 -0.260381 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.491927D-01 Symmetry=ag + MO Center= -6.5D-26, -9.6D-27, -1.5D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.845116 5 P s 3 1.491958 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.513867D-01 Symmetry=ag + MO Center= -1.5D-26, 4.7D-27, -8.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.513873D-01 Symmetry=b2g + MO Center= 4.2D-12, -8.3D-34, -3.4D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.513907D-01 Symmetry=b3g + MO Center= 1.3D-45, 4.7D-12, -6.9D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.513940D-01 Symmetry=b1g + MO Center= -3.7D-36, 8.2D-36, -3.7D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.513946D-01 Symmetry=ag + MO Center= -2.2D-27, 1.3D-27, -6.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258821 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.146894D+00 Symmetry=ag + MO Center= 5.5D-27, -7.5D-26, -2.1D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.892342 5 P s 14 2.589757 5 P dxx + 17 2.589758 5 P dyy 19 2.589756 5 P dzz + 2 0.630935 5 P s 1 0.203839 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.631708D+01 Symmetry=ag + MO Center= -5.4D-15, 1.2D-14, -4.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996632 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.389052D+00 Symmetry=ag + MO Center= 4.6D-31, 3.3D-31, -2.0D-31, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045275 5 P s 1 0.299091 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.604658D+00 Symmetry=b1u + MO Center= 2.9D-13, -2.5D-13, 4.9D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997313 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.604657D+00 Symmetry=b3u + MO Center= -4.7D-15, 1.8D-25, -1.0D-21, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997313 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.604656D+00 Symmetry=b2u + MO Center= 9.1D-26, -1.1D-14, 4.8D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997313 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.173129D-01 Symmetry=ag + MO Center= 1.7D-10, -1.5D-10, 5.4D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.561324 5 P s 4 -0.559350 5 P s + 2 0.356182 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.489260D-01 Symmetry=b1u + MO Center= -1.5D-11, 2.4D-12, -3.4D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.620510 5 P pz 10 -0.511190 5 P pz + 7 0.203235 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.489078D-01 Symmetry=b3u + MO Center= -1.8D-10, -4.4D-22, 9.7D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.620466 5 P px 8 -0.511238 5 P px + 5 0.203247 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.488895D-01 Symmetry=b2u + MO Center= 4.0D-22, 1.6D-10, -4.1D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.620423 5 P py 9 -0.511286 5 P py + 6 0.203259 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.012746D-01 Symmetry=b1u + MO Center= 1.5D-11, 8.4D-12, 7.7D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.255025 5 P pz 13 1.132508 5 P pz + 7 -0.321919 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.013004D-01 Symmetry=b3u + MO Center= 8.9D-12, 2.8D-22, -6.7D-21, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.255005 5 P px 11 1.132532 5 P px + 5 -0.321911 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.013262D-01 Symmetry=b2u + MO Center= -2.5D-22, -8.1D-12, -4.1D-23, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.254985 5 P py 12 1.132556 5 P py + 6 -0.321903 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.248312D-01 Symmetry=ag + MO Center= 2.4D-26, -1.4D-25, -7.7D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.807041 5 P s 3 1.495834 5 P s + 14 -0.153867 5 P dxx 17 -0.153865 5 P dyy + 19 -0.153868 5 P dzz + + Vector 14 Occ=0.000000D+00 E= 7.090156D-01 Symmetry=ag + MO Center= 6.6D-27, -3.1D-27, -2.0D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707110 5 P dxx + 17 -0.258809 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.090165D-01 Symmetry=b2g + MO Center= -4.0D-14, 2.2D-35, -3.1D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.090217D-01 Symmetry=b3g + MO Center= -1.5D-46, -1.1D-11, 9.0D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.090270D-01 Symmetry=b1g + MO Center= -1.5D-37, -7.1D-39, -9.9D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.090279D-01 Symmetry=ag + MO Center= 2.7D-27, 3.7D-27, -1.4D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258829 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.213741D+00 Symmetry=ag + MO Center= 4.4D-27, -1.7D-26, -1.4D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.895078 5 P s 14 2.588942 5 P dxx + 17 2.588943 5 P dyy 19 2.588941 5 P dzz + 2 0.627530 5 P s 1 0.203514 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 0.997 0.967 0.967 0.967 0.967 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.967 0.967 0.997 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7563 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.829077 -7.859480 -1.969596 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.828952 -7.859370 -1.969582 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.829201 -7.859591 -1.969610 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.417 -0.149 7.303 + 2 2 6 8 b3g -0.417 -0.149 7.304 + 3 2 6 9 b2g -0.417 -0.149 7.304 + 4 1 9 10 b3u -0.236 0.213 12.200 + 5 1 8 10 b2u -0.236 0.213 12.201 + 6 1 7 10 au -0.236 0.213 12.201 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.12E+00 0.10+100 0.9 + 2 12 0 0.30E-01 0.26E-01 1.0 + 3 18 0 0.97E-02 0.15E-02 1.0 + 4 24 5 0.11E-02 0.13E-03 1.0 + 5 25 6 0.57E-04 0.62E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.264030435509 a.u. + = 3.7563 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.286196979 a.u. 7.7878 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.99200 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18776 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.05822 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11200 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10042 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10043 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97072 + Occ. 6 beta ag --- Virt. 10 beta b1u -0.14066 + ---------------------------------------------------------------------------- + Root 2 b3g 0.286210697 a.u. 7.7882 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X 0.99198 Y -0.00035 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18776 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.05821 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10042 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08200 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08200 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10043 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97072 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.14065 + ---------------------------------------------------------------------------- + Root 3 b2g 0.286224417 a.u. 7.7886 eV + = 3.7532 + ---------------------------------------------------------------------------- + Transition Moments X -0.00035 Y -0.99197 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18776 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.05821 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10043 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10043 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11202 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97072 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.14065 + ---------------------------------------------------------------------------- + Root 4 b2u 0.437871554 a.u. 11.9151 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.55959 + Transition Moments YY 0.00000 YZ 0.00019 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70555 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70820 + ---------------------------------------------------------------------------- + Root 5 au 0.437871573 a.u. 11.9151 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.90194 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.89767 YZ 0.00000 ZZ 1.80150 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81634 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40897 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40704 + ---------------------------------------------------------------------------- + Root 6 b3u 0.437881300 a.u. 11.9154 eV + = 3.7572 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00019 + Transition Moments YY 0.00000 YZ 1.55955 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70422 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70952 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.264030435509 + Excitation energy = 0.286196979137 + Excited state energy = -340.977833456372 + + + Task times cpu: 8.0s wall: 8.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 389.7 + Time prior to 1st pass: 389.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1601356643 -3.41D+02 3.17D-02 6.42D-02 390.3 + 1.27D-02 4.10D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1802909985 -2.02D-02 1.21D-02 7.22D-03 390.8 + 9.72D-03 5.24D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1888632048 -8.57D-03 2.07D-03 4.76D-04 391.5 + 1.41D-03 4.34D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.1890385782 -1.75D-04 2.37D-04 1.47D-06 392.0 + 2.76D-04 4.17D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.1890416595 -3.08D-06 8.54D-05 3.91D-07 392.6 + 4.84D-05 1.96D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.1890419210 -2.61D-07 7.20D-06 3.26D-09 393.2 + 7.10D-06 3.24D-09 + + + Total DFT energy = -341.189041921022 + One electron energy = -471.626128700576 + Coulomb energy = 153.553052064453 + Exchange-Corr. energy = -23.115965284898 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000006511 + + Total iterative time = 3.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.621682D+01 Symmetry=ag + MO Center= -8.8D-17, 4.9D-16, -1.7D-16, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996421 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.383656D+00 Symmetry=ag + MO Center= -5.6D-11, 5.1D-11, 3.3D-13, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042113 5 P s 1 0.298479 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.614728D+00 Symmetry=b1u + MO Center= -1.6D-13, 1.4D-13, -3.0D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995265 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.614727D+00 Symmetry=b3u + MO Center= 5.0D-11, 1.2D-21, -3.1D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995265 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.614727D+00 Symmetry=b2u + MO Center= -1.1D-21, -4.6D-11, 1.4D-19, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995265 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.802037D-01 Symmetry=ag + MO Center= 4.8D-11, -4.0D-11, -3.9D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.609953 5 P s 4 -0.426088 5 P s + 2 0.358520 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.681503D-01 Symmetry=b1u + MO Center= -1.0D-25, -1.0D-25, 3.8D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.798580 5 P pz 13 -0.329236 5 P pz + 7 -0.279135 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.681396D-01 Symmetry=b3u + MO Center= -2.0D-11, 1.8D-20, 1.6D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.798607 5 P px 11 -0.329205 5 P px + 5 -0.279141 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.681290D-01 Symmetry=b2u + MO Center= -1.6D-20, 1.5D-11, -1.5D-22, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.798633 5 P py 12 -0.329175 5 P py + 6 -0.279147 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.690585D-01 Symmetry=b1u + MO Center= -1.2D-11, 6.6D-13, -3.1D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.248681 5 P pz 10 1.094762 5 P pz + 7 -0.266645 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.690876D-01 Symmetry=b3u + MO Center= -2.2D-11, -5.4D-21, -5.3D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.248689 5 P px 8 1.094742 5 P px + 5 -0.266638 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.691167D-01 Symmetry=b2u + MO Center= 5.2D-21, 2.1D-11, 1.7D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.248697 5 P py 9 1.094723 5 P py + 6 -0.266631 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.049733D-01 Symmetry=ag + MO Center= 2.8D-26, -1.3D-26, 3.0D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842971 5 P s 3 1.507879 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.216648D-01 Symmetry=ag + MO Center= -4.2D-28, 1.8D-27, 3.6D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.216654D-01 Symmetry=b2g + MO Center= 1.3D-11, 1.5D-33, -1.8D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.216687D-01 Symmetry=b3g + MO Center= -4.6D-45, -8.0D-13, 2.7D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.216720D-01 Symmetry=b1g + MO Center= -6.1D-36, -4.6D-36, -4.6D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.216726D-01 Symmetry=ag + MO Center= -4.0D-27, 9.2D-27, 2.6D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.106723D+00 Symmetry=ag + MO Center= 5.0D-26, 3.8D-26, -3.0D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.887321 5 P s 14 2.590216 5 P dxx + 17 2.590217 5 P dyy 19 2.590215 5 P dzz + 2 0.633093 5 P s 1 0.204577 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.620475D+01 Symmetry=ag + MO Center= -1.1D-15, 4.0D-14, -1.7D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996455 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.373601D+00 Symmetry=ag + MO Center= -4.2D-11, 3.9D-11, 4.9D-13, r^2= 9.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.042047 5 P s 1 0.298386 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.598772D+00 Symmetry=b1u + MO Center= -1.3D-25, -1.3D-25, -4.2D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995952 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.598771D+00 Symmetry=b3u + MO Center= 3.8D-11, 6.3D-22, 1.0D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995952 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.598770D+00 Symmetry=b2u + MO Center= -5.8D-22, -3.6D-11, -9.4D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995952 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.374026D-01 Symmetry=ag + MO Center= 3.5D-09, -3.1D-09, -1.6D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.670694 5 P s 4 -0.473062 5 P s + 2 0.366393 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.390021D-01 Symmetry=b1u + MO Center= -2.0D-24, -2.0D-24, 1.6D-11, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.693661 5 P pz 13 -0.443587 5 P pz + 7 -0.251682 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.389883D-01 Symmetry=b3u + MO Center= -3.5D-09, 2.9D-19, 5.4D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.693693 5 P px 11 -0.443553 5 P px + 5 -0.251690 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.389745D-01 Symmetry=b2u + MO Center= -2.5D-19, 3.1D-09, -4.8D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.693725 5 P py 12 -0.443520 5 P py + 6 -0.251697 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.451457D-01 Symmetry=b1u + MO Center= -3.5D-25, -3.5D-25, -2.3D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.212779 5 P pz 10 1.164102 5 P pz + 7 -0.290351 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.451730D-01 Symmetry=b3u + MO Center= 1.5D-11, 2.3D-20, -1.6D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.212792 5 P px 8 1.164083 5 P px + 5 -0.290344 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.452003D-01 Symmetry=b2u + MO Center= -1.8D-20, -1.1D-11, 1.8D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212804 5 P py 9 1.164064 5 P py + 6 -0.290337 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.819786D-01 Symmetry=ag + MO Center= 2.3D-25, -6.1D-25, 2.0D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.831456 5 P s 3 1.555947 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.837707D-01 Symmetry=ag + MO Center= -2.5D-25, 1.8D-27, -2.5D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258815 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.837715D-01 Symmetry=b2g + MO Center= 2.2D-40, -1.0D-42, -1.5D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.837767D-01 Symmetry=b3g + MO Center= 7.2D-43, 1.5D-40, 2.7D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.837818D-01 Symmetry=b1g + MO Center= -1.9D-35, 5.5D-35, 6.9D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.837826D-01 Symmetry=ag + MO Center= -2.5D-26, 1.3D-25, -4.2D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.185111D+00 Symmetry=ag + MO Center= -3.5D-25, -4.4D-25, -4.4D-27, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.868196 5 P s 14 2.590953 5 P dxx + 17 2.590954 5 P dyy 19 2.590951 5 P dzz + 2 0.627564 5 P s 1 0.202869 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.996 0.996 0.996 0.996 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.996 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.890586 -8.037612 -1.852974 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.890454 -8.037494 -1.852960 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.890718 -8.037731 -1.852987 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.437 -0.139 8.120 + 2 2 6 8 b3g -0.437 -0.139 8.120 + 3 2 6 9 b2g -0.437 -0.139 8.121 + 4 1 9 10 b3u -0.268 0.169 11.896 + 5 1 8 10 b2u -0.268 0.169 11.897 + 6 1 7 10 au -0.268 0.169 11.897 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.9 + 2 12 0 0.31E-01 0.28E-01 1.0 + 3 18 0 0.66E-02 0.15E-02 1.0 + 4 24 5 0.47E-03 0.48E-04 1.0 + 5 25 6 0.33E-04 0.15E-06 0.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.189041921022 a.u. + = 3.7509 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.290589649 a.u. 7.9074 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.92492 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16573 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06239 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11866 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10640 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10640 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97868 + ---------------------------------------------------------------------------- + Root 2 b3g 0.290602902 a.u. 7.9077 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X -0.92491 Y -0.00002 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16573 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06238 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10640 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08688 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08687 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10640 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97867 + ---------------------------------------------------------------------------- + Root 3 b2g 0.290616154 a.u. 7.9081 eV + = 3.7503 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y -0.92490 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16574 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06238 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10640 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10640 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11868 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97867 + ---------------------------------------------------------------------------- + Root 4 b2u 0.427579746 a.u. 11.6350 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.60536 + Transition Moments YY 0.00000 YZ 0.00024 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70535 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70825 + ---------------------------------------------------------------------------- + Root 5 au 0.427579768 a.u. 11.6350 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.92881 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.92355 YZ 0.00000 ZZ 1.85434 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81625 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40911 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40680 + ---------------------------------------------------------------------------- + Root 6 b3u 0.427589033 a.u. 11.6353 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00024 + Transition Moments YY 0.00000 YZ -1.60531 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70390 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70969 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.189041921022 + Excitation energy = 0.290589649267 + Excited state energy = -340.898452271754 + + + Task times cpu: 8.0s wall: 8.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 397.7 + Time prior to 1st pass: 397.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -343.0086873557 -3.43D+02 2.58D-02 2.23D-02 398.0 + 7.78D-03 5.01D-03 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -343.0191302694 -1.04D-02 9.16D-03 6.39D-03 398.3 + 5.81D-03 3.85D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -343.0236616147 -4.53D-03 3.07D-04 1.68D-05 398.5 + 2.08D-04 2.25D-05 + d= 0,ls=0.0,diis 4 -343.0236678931 -6.28D-06 7.59D-05 3.54D-07 398.8 + 5.58D-06 2.18D-08 + d= 0,ls=0.0,diis 5 -343.0236681315 -2.38D-07 1.62D-06 5.40D-10 399.0 + 4.96D-06 1.32D-09 + + + Total DFT energy = -343.023668131464 + One electron energy = -471.426812671504 + Coulomb energy = 153.353207856495 + Exchange-Corr. energy = -24.950063316455 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004472 + + Total iterative time = 1.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.686235D+01 Symmetry=ag + MO Center= 3.5D-14, 5.2D-14, -3.8D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997565 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.435575D+00 Symmetry=ag + MO Center= -3.7D-11, -1.4D-12, 1.6D-11, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048375 5 P s 1 0.298057 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.611868D+00 Symmetry=b1u + MO Center= -9.6D-24, -9.6D-24, -1.6D-11, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996496 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.611867D+00 Symmetry=b3u + MO Center= 3.4D-11, 3.0D-22, 2.1D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996496 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.611867D+00 Symmetry=b2u + MO Center= 2.3D-23, 2.5D-12, 1.6D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996496 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.430749D-01 Symmetry=ag + MO Center= -2.0D-26, 1.8D-26, 3.3D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631343 5 P s 4 -0.431721 5 P s + 2 0.355780 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.300856D-01 Symmetry=b1u + MO Center= -2.1D-24, -2.1D-24, -1.1D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.771366 5 P pz 13 -0.359932 5 P pz + 7 -0.270083 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.300744D-01 Symmetry=b3u + MO Center= 1.2D-11, 3.1D-21, 2.1D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.771395 5 P px 11 -0.359899 5 P px + 5 -0.270090 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.300633D-01 Symmetry=b2u + MO Center= -2.8D-21, -1.1D-11, -1.9D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.771424 5 P py 12 -0.359867 5 P py + 6 -0.270097 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.931101D-01 Symmetry=b1u + MO Center= -8.5D-25, -8.4D-25, -1.1D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.240184 5 P pz 10 1.114155 5 P pz + 7 -0.271330 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.931389D-01 Symmetry=b3u + MO Center= -8.9D-12, -9.8D-22, -6.7D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.240193 5 P px 8 1.114135 5 P px + 5 -0.271323 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.931677D-01 Symmetry=b2u + MO Center= 1.0D-21, 9.3D-12, 7.0D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.240202 5 P py 9 1.114115 5 P py + 6 -0.271316 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.246015D-01 Symmetry=ag + MO Center= 5.6D-26, -9.6D-27, 5.8D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841660 5 P s 3 1.513638 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.697972D-01 Symmetry=ag + MO Center= -8.6D-27, 9.8D-28, -6.8D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.697978D-01 Symmetry=b2g + MO Center= -5.7D-39, 1.9D-42, -2.5D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.698012D-01 Symmetry=b3g + MO Center= 1.7D-41, -5.6D-39, 3.6D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.698046D-01 Symmetry=b1g + MO Center= -2.0D-36, -1.1D-36, 1.2D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.698052D-01 Symmetry=ag + MO Center= 3.3D-27, -6.4D-27, 1.9D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.137038D+00 Symmetry=ag + MO Center= -1.7D-25, 3.7D-26, 1.3D-27, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.883138 5 P s 14 2.590224 5 P dxx + 17 2.590225 5 P dyy 19 2.590223 5 P dzz + 2 0.624486 5 P s 1 0.200717 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.685479D+01 Symmetry=ag + MO Center= 4.5D-14, 5.5D-14, -4.4D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997603 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.428559D+00 Symmetry=ag + MO Center= -2.2D-30, -2.5D-30, 2.1D-30, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048976 5 P s 1 0.298181 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.597646D+00 Symmetry=b1u + MO Center= -8.1D-26, -8.1D-26, 5.1D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997261 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.597645D+00 Symmetry=b3u + MO Center= -5.3D-14, -1.0D-25, 8.4D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997261 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.597644D+00 Symmetry=b2u + MO Center= -1.2D-25, -6.3D-14, 9.9D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997261 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.465749D-01 Symmetry=ag + MO Center= 3.8D-29, 4.7D-29, -3.4D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.621734 5 P s 4 -0.478169 5 P s + 2 0.355862 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.466252D-01 Symmetry=b1u + MO Center= -1.4D-25, -1.4D-25, -2.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.690518 5 P pz 13 -0.446881 5 P pz + 7 -0.248616 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.466116D-01 Symmetry=b3u + MO Center= 3.1D-15, -1.8D-25, 1.5D-25, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.690551 5 P px 11 -0.446846 5 P px + 5 -0.248624 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.465980D-01 Symmetry=b2u + MO Center= -2.3D-25, 3.9D-15, 1.9D-25, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690584 5 P py 12 -0.446812 5 P py + 6 -0.248632 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.426704D-01 Symmetry=b1u + MO Center= -8.6D-26, -8.6D-26, -4.5D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211571 5 P pz 10 1.166012 5 P pz + 7 -0.288496 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.426979D-01 Symmetry=b3u + MO Center= 4.9D-15, -1.1D-25, 9.5D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211584 5 P px 8 1.165992 5 P px + 5 -0.288489 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.427254D-01 Symmetry=b2u + MO Center= -9.3D-26, 4.1D-15, 7.8D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211596 5 P py 9 1.165973 5 P py + 6 -0.288482 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.839537D-01 Symmetry=ag + MO Center= -7.9D-30, -5.3D-30, 2.6D-30, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.830164 5 P s 3 1.529374 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.767344D-01 Symmetry=ag + MO Center= -3.1D-31, -1.4D-31, -4.3D-31, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.767351D-01 Symmetry=b2g + MO Center= 6.4D-41, 4.7D-43, -4.8D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.767398D-01 Symmetry=b3g + MO Center= -1.2D-42, 9.3D-41, -8.0D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.767444D-01 Symmetry=b1g + MO Center= 1.7D-40, 1.5D-40, -6.0D-43, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.767452D-01 Symmetry=ag + MO Center= 1.6D-31, -1.3D-31, -6.9D-32, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.204777D+00 Symmetry=ag + MO Center= 3.7D-30, 3.1D-30, 8.1D-30, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880058 5 P s 14 2.590260 5 P dxx + 17 2.590261 5 P dyy 19 2.590259 5 P dzz + 2 0.622738 5 P s 1 0.200251 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.183000 -8.324807 -1.858193 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.182856 -8.324675 -1.858181 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.183144 -8.324938 -1.858206 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.447 -0.147 8.162 + 2 2 6 8 b3g -0.447 -0.147 8.162 + 3 2 6 9 b2g -0.447 -0.147 8.163 + 4 1 9 10 b3u -0.230 0.193 11.515 + 5 1 8 10 b2u -0.230 0.193 11.515 + 6 1 7 10 au -0.230 0.193 11.516 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.7 + 2 12 0 0.30E-01 0.30E-01 0.9 + 3 18 0 0.53E-02 0.13E-02 0.9 + 4 24 5 0.29E-03 0.25E-04 0.9 + 5 25 6 0.22E-04 0.53E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -343.023668131464 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.313132071 a.u. 8.5208 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.94787 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18756 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06594 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11053 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.09911 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.09911 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.98111 + ---------------------------------------------------------------------------- + Root 2 b3g 0.313145214 a.u. 8.5211 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.94786 Y -0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18756 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06594 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.09911 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08092 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08092 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.09911 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.98111 + ---------------------------------------------------------------------------- + Root 3 b2g 0.313158357 a.u. 8.5215 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.94786 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18757 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06593 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.09911 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.09911 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11055 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.98111 + ---------------------------------------------------------------------------- + Root 4 b2u 0.413500534 a.u. 11.2519 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.66758 + Transition Moments YY 0.00000 YZ -0.00001 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70546 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70836 + ---------------------------------------------------------------------------- + Root 5 au 0.413500557 a.u. 11.2519 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.96473 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.95967 YZ 0.00000 ZZ 1.92611 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81636 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40911 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40698 + ---------------------------------------------------------------------------- + Root 6 b3u 0.413509341 a.u. 11.2522 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00001 + Transition Moments YY 0.00000 YZ -1.66753 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70401 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70980 + + Target root = 1 + Target symmetry = none + Ground state energy = -343.023668131464 + Excitation energy = 0.313132071157 + Excited state energy = -342.710536060308 + + + Task times cpu: 5.1s wall: 5.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 402.9 + Time prior to 1st pass: 402.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -344.0225777983 -3.44D+02 3.05D-02 3.65D-02 403.1 + 1.31D-02 1.78D-02 + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -344.0366264009 -1.40D-02 1.12D-02 9.03D-03 403.4 + 7.67D-03 6.07D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -344.0427855963 -6.16D-03 6.77D-04 3.99D-05 403.7 + 2.11D-04 2.48D-05 + d= 0,ls=0.0,diis 4 -344.0428074382 -2.18D-05 7.41D-05 2.49D-07 403.9 + 1.64D-05 1.35D-08 + d= 0,ls=0.0,diis 5 -344.0428076210 -1.83D-07 6.83D-06 4.99D-09 404.2 + 1.05D-05 6.53D-09 + d= 0,ls=0.0,diis 6 -344.0428076266 -5.63D-09 6.76D-08 2.78D-13 404.4 + 5.82D-08 2.46D-13 + + + Total DFT energy = -344.042807626618 + One electron energy = -471.785012627577 + Coulomb energy = 153.751654728979 + Exchange-Corr. energy = -26.009449728021 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005302 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.715915D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997839 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.495077D+00 Symmetry=ag + MO Center= 6.9D-12, -5.3D-12, -4.8D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050858 5 P s 1 0.298265 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.672622D+00 Symmetry=b1u + MO Center= -5.0D-12, 4.3D-12, 4.9D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.997748 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.672621D+00 Symmetry=b3u + MO Center= -9.1D-12, -8.8D-23, 2.8D-20, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997748 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.672621D+00 Symmetry=b2u + MO Center= 6.0D-23, 6.5D-12, -9.6D-21, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.997748 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.518195D-01 Symmetry=ag + MO Center= 3.5D-09, -3.1D-09, -2.8D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.649223 5 P s 4 -0.421119 5 P s + 2 0.354723 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.366722D-01 Symmetry=b1u + MO Center= 7.8D-25, 7.7D-25, 2.8D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.784311 5 P pz 13 -0.345466 5 P pz + 7 -0.270725 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.366613D-01 Symmetry=b3u + MO Center= -3.4D-09, 1.8D-19, -9.8D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.784339 5 P px 11 -0.345435 5 P px + 5 -0.270732 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.366504D-01 Symmetry=b2u + MO Center= -1.6D-19, 3.0D-09, 8.6D-22, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.784367 5 P py 12 -0.345403 5 P py + 6 -0.270739 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.902243D-01 Symmetry=b1u + MO Center= 1.1D-26, 1.2D-26, -6.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244290 5 P pz 10 1.105117 5 P pz + 7 -0.266036 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.902534D-01 Symmetry=b3u + MO Center= -5.8D-11, -1.2D-20, 6.7D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244299 5 P px 8 1.105097 5 P px + 5 -0.266029 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.902825D-01 Symmetry=b2u + MO Center= 1.0D-20, 4.8D-11, -5.5D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244308 5 P py 9 1.105077 5 P py + 6 -0.266022 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.210428D-01 Symmetry=ag + MO Center= -1.6D-24, 9.2D-25, -5.4D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.844081 5 P s 3 1.521726 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.635125D-01 Symmetry=ag + MO Center= 3.0D-25, -4.5D-26, 5.1D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.635131D-01 Symmetry=b2g + MO Center= 5.0D-12, 8.1D-33, -4.3D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.635164D-01 Symmetry=b3g + MO Center= 2.4D-42, -4.3D-12, 3.7D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.635197D-01 Symmetry=b1g + MO Center= 2.5D-35, -6.0D-35, 2.8D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.635203D-01 Symmetry=ag + MO Center= -5.1D-26, -1.4D-25, 3.6D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.118262D+00 Symmetry=ag + MO Center= -3.6D-25, 1.2D-25, -1.2D-14, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878813 5 P s 14 2.590399 5 P dxx + 17 2.590400 5 P dyy 19 2.590398 5 P dzz + 2 0.621101 5 P s 1 0.199319 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.715042D+01 Symmetry=ag + MO Center= 4.3D-15, -1.0D-14, 3.3D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997879 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.486258D+00 Symmetry=ag + MO Center= 8.9D-12, -6.6D-12, -5.3D-13, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.051675 5 P s 1 0.298458 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.656144D+00 Symmetry=b1u + MO Center= -1.4D-26, -1.4D-26, 5.2D-13, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.998693 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.656143D+00 Symmetry=b3u + MO Center= -1.0D-11, -6.1D-23, 2.7D-25, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.998693 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.656142D+00 Symmetry=b2u + MO Center= 4.4D-23, 7.4D-12, -2.0D-25, r^2= 8.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.998693 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.291439D-01 Symmetry=ag + MO Center= 2.5D-09, -2.3D-09, -2.0D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.650864 5 P s 4 -0.465493 5 P s + 2 0.355556 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.268208D-01 Symmetry=b1u + MO Center= 1.7D-24, 1.7D-24, 2.1D-12, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.699875 5 P pz 13 -0.437141 5 P pz + 7 -0.248218 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.268073D-01 Symmetry=b3u + MO Center= -2.5D-09, 7.0D-20, -2.1D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.699907 5 P px 11 -0.437108 5 P px + 5 -0.248225 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.267939D-01 Symmetry=b2u + MO Center= -6.3D-20, 2.3D-09, 1.9D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.699940 5 P py 12 -0.437074 5 P py + 6 -0.248233 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.593927D-01 Symmetry=b1u + MO Center= 1.0D-25, 1.0D-25, -6.5D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.215117 5 P pz 10 1.160447 5 P pz + 7 -0.283846 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.594202D-01 Symmetry=b3u + MO Center= -1.5D-11, -3.3D-21, 8.7D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.215129 5 P px 8 1.160427 5 P px + 5 -0.283839 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.594477D-01 Symmetry=b2u + MO Center= 3.6D-21, 1.6D-11, -9.4D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.215141 5 P py 9 1.160407 5 P py + 6 -0.283832 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.029074D-01 Symmetry=ag + MO Center= -3.1D-25, 8.9D-25, 9.2D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.833387 5 P s 3 1.543656 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.976236D-01 Symmetry=ag + MO Center= 9.0D-26, -2.9D-27, -1.1D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258817 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.976244D-01 Symmetry=b2g + MO Center= 6.9D-40, 6.3D-42, -4.4D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.976292D-01 Symmetry=b3g + MO Center= 6.9D-42, 3.8D-40, 9.0D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.976340D-01 Symmetry=b1g + MO Center= 3.6D-37, 1.2D-35, -2.1D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.976348D-01 Symmetry=ag + MO Center= 1.1D-25, 3.4D-26, -5.6D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.203931D+00 Symmetry=ag + MO Center= 1.2D-25, -3.4D-27, -9.9D-29, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.872845 5 P s 14 2.590538 5 P dxx + 17 2.590539 5 P dyy 19 2.590537 5 P dzz + 2 0.618574 5 P s 1 0.198585 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.014419 -8.175483 -1.838936 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.014279 -8.175356 -1.838923 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.014558 -8.175609 -1.838949 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.429 -0.127 8.227 + 2 2 6 8 b3g -0.429 -0.127 8.227 + 3 2 6 9 b2g -0.429 -0.127 8.227 + 4 1 9 10 b3u -0.237 0.190 11.616 + 5 1 8 10 b2u -0.237 0.190 11.616 + 6 1 7 10 au -0.237 0.190 11.616 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.7 + 2 12 0 0.29E-01 0.29E-01 0.9 + 3 18 0 0.49E-02 0.13E-02 0.9 + 4 24 5 0.27E-03 0.18E-04 0.9 + 5 25 6 0.32E-04 0.34E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -344.042807626618 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.301425176 a.u. 8.2022 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.92867 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17330 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06568 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11498 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10309 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10310 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97978 + ---------------------------------------------------------------------------- + Root 2 b3g 0.301437968 a.u. 8.2025 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.92866 Y -0.00001 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17331 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06567 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10309 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08418 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08417 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10310 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97978 + ---------------------------------------------------------------------------- + Root 3 b2g 0.301450759 a.u. 8.2029 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.92866 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17331 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06567 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10309 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10310 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11499 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97978 + ---------------------------------------------------------------------------- + Root 4 b2u 0.415603616 a.u. 11.3092 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.63568 + Transition Moments YY 0.00000 YZ -0.00001 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70560 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70809 + ---------------------------------------------------------------------------- + Root 5 au 0.415603636 a.u. 11.3092 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.94587 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.94160 YZ 0.00000 ZZ -1.88932 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81630 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40891 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40708 + ---------------------------------------------------------------------------- + Root 6 b3u 0.415612770 a.u. 11.3094 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00001 + Transition Moments YY 0.00000 YZ -1.63564 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70436 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70932 + + Target root = 1 + Target symmetry = none + Ground state energy = -344.042807626618 + Excitation energy = 0.301425176416 + Excited state energy = -343.741382450203 + + + Task times cpu: 5.4s wall: 5.4s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 408.3 + Time prior to 1st pass: 408.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1804753088 -3.41D+02 2.77D-02 3.56D-02 408.6 + 1.11D-02 2.15D-02 + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1964043721 -1.59D-02 1.12D-02 6.53D-03 408.9 + 7.42D-03 3.64D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2010018645 -4.60D-03 2.04D-03 4.34D-04 409.2 + 1.34D-03 3.10D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2012442796 -2.42D-04 4.02D-05 1.15D-07 409.5 + 1.31D-05 5.11D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2012443583 -7.87D-08 6.08D-07 4.23D-11 409.8 + 1.38D-06 1.11D-10 + + + Total DFT energy = -341.201244358270 + One electron energy = -471.464461782210 + Coulomb energy = 153.380803961095 + Exchange-Corr. energy = -23.117586537156 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005239 + + Total iterative time = 1.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.634966D+01 Symmetry=ag + MO Center= -6.3D-17, 1.9D-16, -5.0D-17, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996855 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.379439D+00 Symmetry=ag + MO Center= -3.7D-11, 2.5D-11, 3.2D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045012 5 P s 1 0.298514 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.574964D+00 Symmetry=b1u + MO Center= -2.6D-25, -2.6D-25, -3.1D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995558 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.574963D+00 Symmetry=b3u + MO Center= 3.1D-11, 7.4D-22, 2.5D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995558 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.574962D+00 Symmetry=b2u + MO Center= -5.0D-22, -2.1D-11, -1.7D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995558 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.467237D-01 Symmetry=ag + MO Center= 6.1D-09, -5.4D-09, 7.0D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.582788 5 P s 4 -0.434071 5 P s + 2 0.353536 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.345202D-01 Symmetry=b1u + MO Center= 2.8D-12, 3.6D-13, -7.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.783086 5 P pz 13 -0.346793 5 P pz + 7 -0.274784 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.345093D-01 Symmetry=b3u + MO Center= -5.9D-09, 3.8D-19, -1.0D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.783114 5 P px 11 -0.346762 5 P px + 5 -0.274791 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.344983D-01 Symmetry=b2u + MO Center= -3.4D-19, 5.2D-09, 4.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.783142 5 P py 12 -0.346731 5 P py + 6 -0.274797 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.952393D-01 Symmetry=b1u + MO Center= -9.5D-12, -1.5D-13, 5.2D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.243920 5 P pz 10 1.105911 5 P pz + 7 -0.270049 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.952679D-01 Symmetry=b3u + MO Center= -1.8D-10, -4.7D-20, -6.7D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.243929 5 P px 8 1.105892 5 P px + 5 -0.270042 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.952965D-01 Symmetry=b2u + MO Center= 3.5D-20, 1.3D-10, 2.4D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243937 5 P py 9 1.105872 5 P py + 6 -0.270035 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.383072D-01 Symmetry=ag + MO Center= 7.0D-25, 3.5D-25, -4.0D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841131 5 P s 3 1.494986 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.564149D-01 Symmetry=ag + MO Center= -7.5D-25, 1.7D-25, -2.4D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.564155D-01 Symmetry=b2g + MO Center= 6.7D-12, -2.1D-34, -2.3D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.564188D-01 Symmetry=b3g + MO Center= 1.2D-43, -2.1D-13, -2.0D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.564221D-01 Symmetry=b1g + MO Center= -1.9D-34, 1.6D-34, -7.3D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.564227D-01 Symmetry=ag + MO Center= -9.4D-26, 3.1D-25, -1.7D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.143421D+00 Symmetry=ag + MO Center= -7.9D-25, -3.7D-25, -1.7D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.893201 5 P s 14 2.589694 5 P dxx + 17 2.589695 5 P dyy 19 2.589694 5 P dzz + 2 0.631296 5 P s 1 0.203624 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.634004D+01 Symmetry=ag + MO Center= -5.6D-15, 1.5D-14, -4.7D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996887 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.370566D+00 Symmetry=ag + MO Center= -2.7D-11, 1.8D-11, 2.8D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044014 5 P s 1 0.298103 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.561371D+00 Symmetry=b1u + MO Center= -3.0D-25, -3.0D-25, -2.8D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995583 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.561370D+00 Symmetry=b3u + MO Center= 2.5D-11, 2.1D-22, 2.7D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995583 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.561369D+00 Symmetry=b2u + MO Center= -1.4D-22, -1.7D-11, -1.8D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995583 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.372833D-01 Symmetry=ag + MO Center= 2.1D-09, -2.0D-09, 2.7D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.674287 5 P s 4 -0.455198 5 P s + 2 0.364475 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.327913D-01 Symmetry=b1u + MO Center= -3.5D-23, -3.5D-23, -2.7D-11, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.708985 5 P pz 13 -0.427511 5 P pz + 7 -0.256230 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.327778D-01 Symmetry=b3u + MO Center= -2.0D-09, 6.6D-20, -2.6D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.709017 5 P px 11 -0.427477 5 P px + 5 -0.256238 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.327643D-01 Symmetry=b2u + MO Center= -6.3D-20, 1.9D-09, 2.5D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.709049 5 P py 12 -0.427443 5 P py + 6 -0.256246 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.545125D-01 Symmetry=b1u + MO Center= -3.7D-24, -3.7D-24, 2.4D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.218538 5 P pz 10 1.154818 5 P pz + 7 -0.287629 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.545401D-01 Symmetry=b3u + MO Center= -1.9D-11, -4.5D-21, 1.4D-22, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.218550 5 P px 8 1.154798 5 P px + 5 -0.287621 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.545677D-01 Symmetry=b2u + MO Center= 4.8D-21, 2.0D-11, -1.5D-22, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.218562 5 P py 9 1.154779 5 P py + 6 -0.287614 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.922581D-01 Symmetry=ag + MO Center= -1.6D-25, 6.6D-25, -7.5D-27, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835963 5 P s 3 1.550886 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.817550D-01 Symmetry=ag + MO Center= -3.9D-27, -4.4D-26, -3.1D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707104 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.817558D-01 Symmetry=b2g + MO Center= -2.9D-39, 2.0D-41, -1.5D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.817607D-01 Symmetry=b3g + MO Center= 1.4D-42, -1.8D-38, -1.9D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.817656D-01 Symmetry=b1g + MO Center= 2.8D-35, -1.0D-36, 8.5D-48, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.817665D-01 Symmetry=ag + MO Center= -3.9D-26, -1.1D-25, -1.3D-28, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258823 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.188436D+00 Symmetry=ag + MO Center= -7.4D-26, -2.0D-25, 1.2D-27, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.869032 5 P s 14 2.590974 5 P dxx + 17 2.590975 5 P dyy 19 2.590973 5 P dzz + 2 0.625868 5 P s 1 0.201785 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.998 0.998 0.998 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.998 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.037988 -8.207628 -1.830361 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.037850 -8.207503 -1.830347 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.038127 -8.207753 -1.830374 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.437 -0.133 8.286 + 2 2 6 8 b3g -0.437 -0.133 8.286 + 3 2 6 9 b2g -0.437 -0.133 8.286 + 4 1 9 10 b3u -0.234 0.195 11.694 + 5 1 8 10 b2u -0.235 0.195 11.694 + 6 1 7 10 au -0.235 0.195 11.694 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.8 + 2 12 0 0.33E-01 0.30E-01 0.9 + 3 18 0 0.76E-02 0.16E-02 0.9 + 4 24 5 0.49E-03 0.72E-04 0.9 + 5 25 6 0.20E-04 0.19E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.201244358270 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.308905404 a.u. 8.4057 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.93335 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17940 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06638 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11534 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10341 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10342 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97920 + ---------------------------------------------------------------------------- + Root 2 b3g 0.308918865 a.u. 8.4061 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.93335 Y -0.00004 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17941 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06637 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10341 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08444 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08444 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10342 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97920 + ---------------------------------------------------------------------------- + Root 3 b2g 0.308932325 a.u. 8.4065 eV + = 3.7502 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.93334 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17941 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06637 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10342 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10342 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11535 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97920 + ---------------------------------------------------------------------------- + Root 4 b2u 0.422059931 a.u. 11.4848 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.64338 + Transition Moments YY 0.00000 YZ 0.00014 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70502 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70864 + ---------------------------------------------------------------------------- + Root 5 au 0.422059960 a.u. 11.4848 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.95157 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.94493 YZ 0.00000 ZZ 1.89815 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81626 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40943 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40658 + ---------------------------------------------------------------------------- + Root 6 b3u 0.422068690 a.u. 11.4851 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00014 + Transition Moments YY 0.00000 YZ -1.64333 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70320 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.71044 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.201244358270 + Excitation energy = 0.308905404122 + Excited state energy = -340.892338954148 + + + Task times cpu: 5.7s wall: 5.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 413.9 + Time prior to 1st pass: 413.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1851445101 -3.41D+02 2.34D-02 3.00D-02 414.3 + 9.16D-03 1.40D-02 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2028972335 -1.78D-02 6.07D-03 2.59D-03 414.6 + 5.49D-03 2.33D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2047352172 -1.84D-03 9.53D-04 9.12D-05 414.9 + 4.09D-04 5.62D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.2047791819 -4.40D-05 4.44D-05 9.89D-08 415.2 + 1.09D-04 5.62D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.2047795631 -3.81D-07 3.24D-06 4.51D-10 415.5 + 9.17D-06 2.98D-09 + + + Total DFT energy = -341.204779563136 + One electron energy = -471.469132246505 + Coulomb energy = 153.388820256153 + Exchange-Corr. energy = -23.124467572784 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005135 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.727084D+01 Symmetry=ag + MO Center= -7.3D-14, -4.6D-14, 5.2D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996885 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.665331D+00 Symmetry=ag + MO Center= -2.6D-11, 3.0D-11, -3.7D-12, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045998 5 P s 1 0.298899 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.788665D+00 Symmetry=b1u + MO Center= -1.4D-24, -1.4D-24, 3.5D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996114 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.788665D+00 Symmetry=b3u + MO Center= 2.3D-11, 3.8D-22, -8.3D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996114 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.788664D+00 Symmetry=b2u + MO Center= -4.5D-22, -2.7D-11, 1.0D-23, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996114 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.239268D-01 Symmetry=ag + MO Center= 3.9D-09, -3.4D-09, 2.1D-11, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.580198 5 P s 4 -0.441825 5 P s + 2 0.352210 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.782884D-01 Symmetry=b1u + MO Center= 2.0D-12, 1.8D-13, -2.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.782748 5 P pz 13 -0.347189 5 P pz + 7 -0.273552 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.782782D-01 Symmetry=b3u + MO Center= -3.8D-09, 2.1D-19, 4.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.782776 5 P px 11 -0.347158 5 P px + 5 -0.273559 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.782680D-01 Symmetry=b2u + MO Center= -1.9D-19, 3.3D-09, -2.0D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.782803 5 P py 12 -0.347127 5 P py + 6 -0.273566 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.303251D-01 Symmetry=b1u + MO Center= -6.7D-12, 7.2D-14, 2.2D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.243811 5 P pz 10 1.106174 5 P pz + 7 -0.269248 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.303532D-01 Symmetry=b3u + MO Center= -1.1D-10, -2.3D-20, 2.6D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.243819 5 P px 8 1.106154 5 P px + 5 -0.269242 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.303813D-01 Symmetry=b2u + MO Center= 1.7D-20, 7.9D-11, -9.2D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.243828 5 P py 9 1.106135 5 P py + 6 -0.269235 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.756141D-01 Symmetry=ag + MO Center= 6.0D-25, 3.7D-25, -1.6D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.839310 5 P s 3 1.481089 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.242730D-01 Symmetry=ag + MO Center= -1.9D-25, 1.1D-26, -4.4D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.242736D-01 Symmetry=b2g + MO Center= 4.7D-12, 3.1D-20, 3.0D-21, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.242768D-01 Symmetry=b3g + MO Center= 1.7D-21, -2.5D-13, 7.7D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.242800D-01 Symmetry=b1g + MO Center= -9.2D-24, 2.7D-35, 3.4D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.242805D-01 Symmetry=ag + MO Center= 2.3D-23, 1.4D-25, -3.2D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.248524D+00 Symmetry=ag + MO Center= -7.0D-25, -1.6D-25, 6.9D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896902 5 P s 14 2.589313 5 P dxx + 17 2.589314 5 P dyy 19 2.589313 5 P dzz + 2 0.630524 5 P s 1 0.203434 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.725823D+01 Symmetry=ag + MO Center= -6.8D-14, -4.3D-14, 4.8D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996927 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.652809D+00 Symmetry=ag + MO Center= -2.6D-29, -1.9D-29, 1.9D-29, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045425 5 P s 1 0.298595 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.768454D+00 Symmetry=b1u + MO Center= -8.1D-26, -8.1D-26, -5.4D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995938 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.768453D+00 Symmetry=b3u + MO Center= 7.4D-14, -1.3D-25, 1.1D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995938 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.768452D+00 Symmetry=b2u + MO Center= -8.7D-26, 5.1D-14, 7.6D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995938 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.833355D-01 Symmetry=ag + MO Center= 1.1D-09, -1.0D-09, -6.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.658323 5 P s 4 -0.456915 5 P s + 2 0.360657 5 P s + + Vector 7 Occ=0.000000D+00 E=-9.703877D-02 Symmetry=b1u + MO Center= -1.1D-24, -1.1D-24, 6.1D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.662880 5 P pz 13 -0.475253 5 P pz + 7 -0.243986 5 P pz + + Vector 8 Occ=0.000000D+00 E=-9.702443D-02 Symmetry=b3u + MO Center= -1.1D-09, 2.1D-20, 1.9D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.662915 5 P px 11 -0.475218 5 P px + 5 -0.243994 5 P px + + Vector 9 Occ=0.000000D+00 E=-9.701010D-02 Symmetry=b2u + MO Center= -2.0D-20, 1.0D-09, -1.7D-21, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.662949 5 P py 12 -0.475183 5 P py + 6 -0.244003 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.918312D-01 Symmetry=b1u + MO Center= -3.6D-25, -3.6D-25, 3.1D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.200724 5 P pz 10 1.181900 5 P pz + 7 -0.296895 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.918579D-01 Symmetry=b3u + MO Center= 3.2D-13, 1.2D-21, 1.1D-22, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.200738 5 P px 8 1.181881 5 P px + 5 -0.296888 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.918846D-01 Symmetry=b2u + MO Center= -8.6D-22, -2.4D-13, -7.5D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.200751 5 P py 9 1.181861 5 P py + 6 -0.296881 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.282085D-01 Symmetry=ag + MO Center= 2.3D-25, 1.9D-25, -2.3D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835600 5 P s 3 1.522221 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.446720D-01 Symmetry=ag + MO Center= 5.8D-26, -1.4D-26, 9.2D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.446728D-01 Symmetry=b2g + MO Center= 2.3D-40, -2.4D-48, 6.7D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.446775D-01 Symmetry=b3g + MO Center= 1.1D-40, -2.8D-40, 2.8D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.446822D-01 Symmetry=b1g + MO Center= -1.3D-36, 7.7D-36, -6.5D-42, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.446830D-01 Symmetry=ag + MO Center= -9.0D-26, -1.7D-25, 2.5D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.288992D+00 Symmetry=ag + MO Center= -4.2D-27, 1.8D-26, -5.1D-29, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.878270 5 P s 14 2.590377 5 P dxx + 17 2.590378 5 P dyy 19 2.590376 5 P dzz + 2 0.626108 5 P s 1 0.201970 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.995 0.995 0.995 0.995 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.995 0.995 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.052716 -8.220365 -1.832351 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.052580 -8.220242 -1.832338 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.052851 -8.220488 -1.832364 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.483 -0.097 10.512 + 2 2 6 8 b3g -0.483 -0.097 10.512 + 3 2 6 9 b2g -0.483 -0.097 10.512 + 4 1 9 10 b3u -0.278 0.230 13.840 + 5 1 8 10 b2u -0.278 0.230 13.840 + 6 1 7 10 au -0.278 0.230 13.840 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.2 + 2 12 0 0.32E-01 0.27E-01 1.4 + 3 18 0 0.96E-02 0.35E-02 1.4 + 4 24 0 0.13E-02 0.28E-04 1.4 + 5 30 6 0.60E-04 0.59E-06 1.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.204779563136 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.307874370 a.u. 8.3777 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.93779 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18051 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06557 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11509 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10319 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10320 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97883 + ---------------------------------------------------------------------------- + Root 2 b3g 0.307887477 a.u. 8.3780 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X -0.93779 Y 0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18051 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06556 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10319 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08426 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08426 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10320 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97883 + ---------------------------------------------------------------------------- + Root 3 b2g 0.307900584 a.u. 8.3784 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.93778 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18052 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06556 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10320 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10320 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11511 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97883 + ---------------------------------------------------------------------------- + Root 4 b2u 0.430575284 a.u. 11.7166 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.63551 + Transition Moments YY 0.00000 YZ 0.00010 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70527 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70820 + ---------------------------------------------------------------------------- + Root 5 au 0.430575321 a.u. 11.7166 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.94426 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.94305 YZ 0.00000 ZZ -1.88913 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81617 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40819 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40768 + ---------------------------------------------------------------------------- + Root 6 b3u 0.430584394 a.u. 11.7168 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00010 + Transition Moments YY 0.00000 YZ -1.63547 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70380 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70967 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.204779563136 + Excitation energy = 0.307874370270 + Excited state energy = -340.896905192866 + + + Task times cpu: 8.7s wall: 8.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 422.7 + Time prior to 1st pass: 422.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12858953 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -342.4981422730 -3.42D+02 2.92D-02 2.99D-02 423.0 + 1.21D-02 7.48D-03 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -342.5147379285 -1.66D-02 9.68D-03 7.01D-03 423.3 + 6.94D-03 4.75D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -342.5198561708 -5.12D-03 3.54D-04 2.47D-05 423.6 + 2.29D-04 2.33D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -342.5198647147 -8.54D-06 7.40D-05 3.78D-07 423.9 + 2.09D-05 7.92D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -342.5198649833 -2.69D-07 5.56D-07 5.52D-11 424.2 + 2.42D-06 2.79D-10 + + + Total DFT energy = -342.519864983339 + One electron energy = -471.685943232139 + Coulomb energy = 153.635011017675 + Exchange-Corr. energy = -24.468932768874 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005461 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.664322D+01 Symmetry=ag + MO Center= 8.4D-15, 2.6D-14, -1.4D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997365 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.452256D+00 Symmetry=ag + MO Center= -3.3D-13, 1.8D-13, 5.5D-14, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.050088 5 P s 1 0.299096 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.614248D+00 Symmetry=b1u + MO Center= -9.3D-27, -9.3D-27, -3.7D-14, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996893 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.614248D+00 Symmetry=b3u + MO Center= 2.5D-13, 5.1D-26, 6.1D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996893 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.614247D+00 Symmetry=b2u + MO Center= -5.3D-26, -1.7D-13, 1.5D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996893 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.567880D-01 Symmetry=ag + MO Center= 5.5D-09, -4.9D-09, 1.0D-10, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.575594 5 P s 4 -0.427195 5 P s + 2 0.347976 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.410845D-01 Symmetry=b1u + MO Center= 2.4D-12, 5.7D-13, -1.0D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.789360 5 P pz 13 -0.339750 5 P pz + 7 -0.273683 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.410737D-01 Symmetry=b3u + MO Center= -5.3D-09, 3.6D-19, -1.4D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.789387 5 P px 11 -0.339720 5 P px + 5 -0.273690 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.410628D-01 Symmetry=b2u + MO Center= -3.2D-19, 4.8D-09, 6.3D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.789414 5 P py 12 -0.339689 5 P py + 6 -0.273696 5 P py + + Vector 10 Occ=0.000000D+00 E= 1.936675D-01 Symmetry=b1u + MO Center= -1.0D-11, 1.0D-13, 7.4D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.245864 5 P pz 10 1.101493 5 P pz + 7 -0.266217 5 P pz + + Vector 11 Occ=0.000000D+00 E= 1.936963D-01 Symmetry=b3u + MO Center= -1.6D-10, -4.5D-20, -1.3D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.245872 5 P px 8 1.101474 5 P px + 5 -0.266210 5 P px + + Vector 12 Occ=0.000000D+00 E= 1.937250D-01 Symmetry=b2u + MO Center= 3.0D-20, 1.1D-10, 4.5D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.245880 5 P py 9 1.101454 5 P py + 6 -0.266204 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.360093D-01 Symmetry=ag + MO Center= -1.0D-24, 5.2D-25, -5.8D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.842740 5 P s 3 1.484760 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.492800D-01 Symmetry=ag + MO Center= 1.1D-25, 1.7D-25, -3.5D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965927 5 P dzz 14 -0.707108 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.492806D-01 Symmetry=b2g + MO Center= 7.6D-12, 6.3D-35, -1.0D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.492839D-01 Symmetry=b3g + MO Center= 1.1D-44, -6.7D-13, -1.6D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.492872D-01 Symmetry=b1g + MO Center= 1.8D-35, -4.1D-35, 1.8D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.492878D-01 Symmetry=ag + MO Center= -1.4D-25, 6.1D-25, -2.5D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258826 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.142602D+00 Symmetry=ag + MO Center= -6.5D-25, 1.1D-25, -4.5D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.896002 5 P s 14 2.589251 5 P dxx + 17 2.589252 5 P dyy 19 2.589250 5 P dzz + 2 0.626371 5 P s 1 0.201628 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.663553D+01 Symmetry=ag + MO Center= 1.4D-14, 2.1D-14, -1.5D-14, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997406 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.446216D+00 Symmetry=ag + MO Center= -2.0D-11, 9.3D-12, 5.3D-12, r^2= 8.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.048925 5 P s 1 0.298611 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.601891D+00 Symmetry=b1u + MO Center= -1.4D-24, -1.4D-24, -5.1D-12, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996901 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.601890D+00 Symmetry=b3u + MO Center= 1.8D-11, 1.6D-22, 5.0D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996901 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.601889D+00 Symmetry=b2u + MO Center= -7.0D-23, -7.8D-12, -2.1D-24, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996901 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.367257D-01 Symmetry=ag + MO Center= 7.2D-27, -6.7D-27, -1.2D-28, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.663017 5 P s 4 -0.461523 5 P s + 2 0.359167 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.324215D-01 Symmetry=b1u + MO Center= -3.5D-25, -3.5D-25, -3.8D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.695659 5 P pz 13 -0.441522 5 P pz + 7 -0.250481 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.324077D-01 Symmetry=b3u + MO Center= 1.1D-11, 3.1D-21, 9.6D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.695692 5 P px 11 -0.441488 5 P px + 5 -0.250489 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.323939D-01 Symmetry=b2u + MO Center= -2.9D-21, -9.9D-12, -8.8D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.695725 5 P py 12 -0.441453 5 P py + 6 -0.250497 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.530697D-01 Symmetry=b1u + MO Center= -2.0D-25, -2.0D-25, -5.0D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.213534 5 P pz 10 1.162942 5 P pz + 7 -0.288126 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.530971D-01 Symmetry=b3u + MO Center= -8.6D-12, -1.1D-21, -3.3D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.213547 5 P px 8 1.162922 5 P px + 5 -0.288119 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.531246D-01 Symmetry=b2u + MO Center= 1.1D-21, 8.3D-12, 3.2D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213559 5 P py 9 1.162903 5 P py + 6 -0.288112 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.911405D-01 Symmetry=ag + MO Center= -1.7D-24, -1.2D-24, -1.6D-26, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834395 5 P s 3 1.545367 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.875651D-01 Symmetry=ag + MO Center= -5.4D-28, -9.0D-28, 1.6D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707104 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.875659D-01 Symmetry=b2g + MO Center= 6.0D-38, 2.4D-42, 1.3D-36, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.875709D-01 Symmetry=b3g + MO Center= -5.4D-42, 6.1D-38, 9.2D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.875758D-01 Symmetry=b1g + MO Center= 3.3D-35, 4.9D-35, -8.9D-41, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.875767D-01 Symmetry=ag + MO Center= -1.7D-27, 5.8D-28, 2.0D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965923 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.191794D+00 Symmetry=ag + MO Center= -6.4D-26, -3.4D-26, 1.8D-30, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.871368 5 P s 14 2.590692 5 P dxx + 17 2.590694 5 P dyy 19 2.590691 5 P dzz + 2 0.620997 5 P s 1 0.199815 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -9.969592 -8.133422 -1.836170 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.969457 -8.133300 -1.836157 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.969727 -8.133544 -1.836183 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26211915 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.437 -0.132 8.281 + 2 2 6 8 b3g -0.437 -0.132 8.281 + 3 2 6 9 b2g -0.437 -0.132 8.281 + 4 1 9 10 b3u -0.241 0.194 11.830 + 5 1 8 10 b2u -0.241 0.194 11.830 + 6 1 7 10 au -0.241 0.194 11.830 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 0.8 + 2 12 0 0.31E-01 0.28E-01 0.9 + 3 18 0 0.66E-02 0.15E-02 0.9 + 4 24 5 0.41E-03 0.52E-04 0.9 + 5 25 6 0.22E-04 0.13E-06 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -342.519864983339 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.307480354 a.u. 8.3670 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.93485 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17915 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06473 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11557 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10362 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10363 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97937 + ---------------------------------------------------------------------------- + Root 2 b3g 0.307493916 a.u. 8.3673 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.93485 Y -0.00004 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17915 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06473 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10362 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08461 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08461 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10363 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97936 + ---------------------------------------------------------------------------- + Root 3 b2g 0.307507479 a.u. 8.3677 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.93484 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17916 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06472 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10363 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10363 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11559 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97936 + ---------------------------------------------------------------------------- + Root 4 b2u 0.426402678 a.u. 11.6030 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.62705 + Transition Moments YY 0.00000 YZ 0.00010 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70516 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70850 + ---------------------------------------------------------------------------- + Root 5 au 0.426402704 a.u. 11.6030 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.94178 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.93580 YZ 0.00000 ZZ 1.87932 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81627 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40929 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40670 + ---------------------------------------------------------------------------- + Root 6 b3u 0.426411577 a.u. 11.6033 eV + = 3.7519 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00010 + Transition Moments YY 0.00000 YZ 1.62700 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70349 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.71016 + + Target root = 1 + Target symmetry = none + Ground state energy = -342.519864983339 + Excitation energy = 0.307480353883 + Excited state energy = -342.212384629455 + + + Task times cpu: 5.7s wall: 5.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 428.3 + Time prior to 1st pass: 428.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860813 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1171344605 -3.41D+02 2.58D-02 3.28D-02 428.6 + 7.95D-03 1.48D-02 + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1321675809 -1.50D-02 9.27D-03 4.89D-03 428.9 + 6.28D-03 3.07D-03 + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1356420014 -3.47D-03 1.53D-03 2.32D-04 429.2 + 8.01D-04 1.49D-04 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.1357637571 -1.22D-04 2.29D-05 3.43D-08 429.5 + 4.89D-05 1.14D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.1357638340 -7.69D-08 1.16D-06 2.13D-10 429.7 + 4.99D-06 1.18D-09 + + + Total DFT energy = -341.135763833997 + One electron energy = -471.438285581007 + Coulomb energy = 153.353599891115 + Exchange-Corr. energy = -23.051078144105 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000004930 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.723494D+01 Symmetry=ag + MO Center= 2.2D-15, 1.5D-15, -3.1D-16, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996793 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.607013D+00 Symmetry=ag + MO Center= -7.2D-12, 6.1D-12, -1.3D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044717 5 P s 1 0.298655 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.748014D+00 Symmetry=b1u + MO Center= 2.2D-26, 2.2D-26, 1.3D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996001 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.748013D+00 Symmetry=b3u + MO Center= 2.3D-12, 4.8D-23, 4.0D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996001 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.748013D+00 Symmetry=b2u + MO Center= -5.1D-23, -2.5D-12, -4.2D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996001 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.755894D-01 Symmetry=ag + MO Center= 2.9D-26, -2.6D-26, 5.3D-30, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.602901 5 P s 4 -0.434501 5 P s + 2 0.355222 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.430726D-01 Symmetry=b1u + MO Center= 5.5D-12, -1.7D-12, 3.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.779867 5 P pz 13 -0.350423 5 P pz + 7 -0.273051 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.430621D-01 Symmetry=b3u + MO Center= 2.2D-11, 1.4D-20, -7.5D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.779895 5 P px 11 -0.350391 5 P px + 5 -0.273058 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.430515D-01 Symmetry=b2u + MO Center= -1.3D-20, -2.1D-11, 3.0D-20, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.779923 5 P py 12 -0.350360 5 P py + 6 -0.273065 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.042168D-01 Symmetry=b1u + MO Center= -8.7D-12, -6.6D-13, -2.9D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.242903 5 P pz 10 1.108203 5 P pz + 7 -0.270174 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.042451D-01 Symmetry=b3u + MO Center= -1.8D-11, -4.4D-21, 1.6D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.242912 5 P px 8 1.108183 5 P px + 5 -0.270167 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.042735D-01 Symmetry=b2u + MO Center= 4.3D-21, 1.7D-11, -4.9D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.242921 5 P py 9 1.108163 5 P py + 6 -0.270160 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.439764D-01 Symmetry=ag + MO Center= -1.8D-25, 1.1D-25, 2.6D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.841041 5 P s 3 1.493244 5 P s + + Vector 14 Occ=0.000000D+00 E= 5.902419D-01 Symmetry=ag + MO Center= -1.0D-27, 3.2D-27, 3.2D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 5.902425D-01 Symmetry=b2g + MO Center= 3.3D-12, -1.9D-34, -2.5D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 5.902457D-01 Symmetry=b3g + MO Center= 4.1D-50, 2.3D-12, -1.9D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 5.902488D-01 Symmetry=b1g + MO Center= 1.1D-35, -7.3D-36, -2.0D-27, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 5.902494D-01 Symmetry=ag + MO Center= 6.5D-27, 3.9D-27, 2.3D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707104 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.204512D+00 Symmetry=ag + MO Center= 6.2D-26, -5.9D-26, -3.9D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.891653 5 P s 14 2.589779 5 P dxx + 17 2.589779 5 P dyy 19 2.589778 5 P dzz + 2 0.630875 5 P s 1 0.203548 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.722112D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996832 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.593493D+00 Symmetry=ag + MO Center= 2.1D-12, -1.5D-12, -2.9D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044740 5 P s 1 0.298570 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.726730D+00 Symmetry=b1u + MO Center= 2.9D-26, 2.9D-26, 2.8D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996177 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.726729D+00 Symmetry=b3u + MO Center= -3.5D-12, -3.0D-23, -3.5D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996177 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.726728D+00 Symmetry=b2u + MO Center= 2.2D-23, 2.6D-12, 2.6D-25, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996177 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.477340D-01 Symmetry=ag + MO Center= -3.3D-26, 3.0D-26, -1.2D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.640386 5 P s 4 -0.458302 5 P s + 2 0.359380 5 P s + + Vector 7 Occ=0.000000D+00 E=-1.267360D-01 Symmetry=b1u + MO Center= 1.1D-26, 1.1D-26, 3.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.691463 5 P pz 13 -0.445880 5 P pz + 7 -0.250683 5 P pz + + Vector 8 Occ=0.000000D+00 E=-1.267222D-01 Symmetry=b3u + MO Center= 1.0D-11, 2.7D-21, 3.2D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.691495 5 P px 11 -0.445846 5 P px + 5 -0.250691 5 P px + + Vector 9 Occ=0.000000D+00 E=-1.267083D-01 Symmetry=b2u + MO Center= -2.5D-21, -9.2D-12, -2.9D-23, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.691528 5 P py 12 -0.445812 5 P py + 6 -0.250699 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.664841D-01 Symmetry=b1u + MO Center= 2.9D-27, 2.9D-27, 2.1D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.211939 5 P pz 10 1.165417 5 P pz + 7 -0.290444 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.665114D-01 Symmetry=b3u + MO Center= -8.6D-12, -1.0D-21, -1.2D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.211951 5 P px 8 1.165398 5 P px + 5 -0.290437 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.665388D-01 Symmetry=b2u + MO Center= 9.6D-22, 8.1D-12, 1.1D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.211964 5 P py 9 1.165379 5 P py + 6 -0.290430 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.046321D-01 Symmetry=ag + MO Center= -1.7D-26, 1.3D-26, 8.4D-30, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835254 5 P s 3 1.519179 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.024340D-01 Symmetry=ag + MO Center= -2.7D-27, 2.4D-28, 7.4D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.024348D-01 Symmetry=b2g + MO Center= -6.5D-42, -4.5D-45, 3.0D-54, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.024397D-01 Symmetry=b3g + MO Center= 6.8D-45, 1.3D-42, -3.1D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.024445D-01 Symmetry=b1g + MO Center= 2.0D-37, 9.5D-37, -2.4D-43, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.024453D-01 Symmetry=ag + MO Center= -2.9D-27, 1.7D-27, -1.4D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707108 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.253460D+00 Symmetry=ag + MO Center= -6.6D-27, 2.7D-27, -3.0D-30, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.881083 5 P s 14 2.590327 5 P dxx + 17 2.590328 5 P dyy 19 2.590326 5 P dzz + 2 0.627958 5 P s 1 0.202622 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 0.997 0.997 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.075414 -8.240947 -1.834466 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.075274 -8.240821 -1.834453 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.075553 -8.241074 -1.834480 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26213775 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.448 -0.127 8.735 + 2 2 6 8 b3g -0.448 -0.127 8.735 + 3 2 6 9 b2g -0.448 -0.127 8.736 + 4 1 9 10 b3u -0.243 0.204 12.171 + 5 1 8 10 b2u -0.243 0.204 12.171 + 6 1 7 10 au -0.243 0.204 12.171 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.2 + 2 12 0 0.24E-01 0.30E-01 1.4 + 3 18 0 0.16E-02 0.85E-03 1.4 + 4 24 6 0.84E-04 0.19E-05 1.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.135763833997 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.303415720 a.u. 8.2564 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.93805 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17799 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u 0.06747 + Occ. 7 alpha b1u --- Virt. 14 alpha ag -0.11443 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g -0.10260 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g -0.10260 + Occ. 6 beta ag --- Virt. 7 beta b1u -0.97932 + ---------------------------------------------------------------------------- + Root 2 b3g 0.303428486 a.u. 8.2567 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.93804 Y 0.00004 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17800 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u -0.06747 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g 0.10260 + Occ. 8 alpha b3u --- Virt. 14 alpha ag -0.08378 + Occ. 8 alpha b3u --- Virt. 18 alpha ag -0.08377 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g 0.10260 + Occ. 6 beta ag --- Virt. 8 beta b3u 0.97931 + ---------------------------------------------------------------------------- + Root 3 b2g 0.303441251 a.u. 8.2571 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.93803 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17800 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06746 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10260 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10260 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11444 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97931 + ---------------------------------------------------------------------------- + Root 4 b2u 0.423528415 a.u. 11.5248 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -1.64249 + Transition Moments YY 0.00000 YZ -0.00015 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u -0.70551 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u -0.70793 + ---------------------------------------------------------------------------- + Root 5 au 0.423528451 a.u. 11.5248 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.94742 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.94801 YZ 0.00000 ZZ -1.89717 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81615 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40779 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40806 + ---------------------------------------------------------------------------- + Root 6 b3u 0.423537559 a.u. 11.5250 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00015 + Transition Moments YY 0.00000 YZ 1.64245 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70429 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70915 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.135763833997 + Excitation energy = 0.303415720464 + Excited state energy = -340.832348113534 + + + Task times cpu: 7.0s wall: 7.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 435.4 + Time prior to 1st pass: 435.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860813 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1644301745 -3.41D+02 2.26D-02 3.58D-02 435.7 + 8.41D-03 2.02D-02 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.1841514155 -1.97D-02 4.88D-03 1.71D-03 435.9 + 5.20D-03 1.89D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.1853795878 -1.23D-03 1.03D-03 1.05D-04 436.2 + 4.39D-04 6.17D-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -341.1854307079 -5.11D-05 6.77D-05 2.32D-07 436.5 + 1.65D-04 1.26D-06 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -341.1854315695 -8.62D-07 6.09D-06 1.65D-09 436.7 + 1.31D-05 5.63D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -341.1854315739 -4.36D-09 3.45D-07 7.44D-12 437.0 + 1.20D-07 3.99D-13 + + + Total DFT energy = -341.185431573875 + One electron energy = -471.444483313284 + Coulomb energy = 153.359082253173 + Exchange-Corr. energy = -23.100030513764 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005411 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.663427D+01 Symmetry=ag + MO Center= 5.3D-17, 4.1D-17, -3.5D-17, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996802 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.639494D+00 Symmetry=ag + MO Center= -6.7D-14, 4.5D-14, 3.7D-15, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.044419 5 P s 1 0.298532 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.790989D+00 Symmetry=b1u + MO Center= -8.5D-14, 7.2D-14, -3.7D-15, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995801 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.790989D+00 Symmetry=b3u + MO Center= 2.8D-14, -8.9D-26, 2.3D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995801 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.790988D+00 Symmetry=b2u + MO Center= -4.9D-26, -1.5D-14, -1.1D-22, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995801 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.523747D-01 Symmetry=ag + MO Center= 4.2D-09, -3.6D-09, -1.2D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.572420 5 P s 4 -0.446473 5 P s + 2 0.353619 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.963139D-01 Symmetry=b1u + MO Center= 2.5D-12, -5.7D-13, 1.2D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.786085 5 P pz 13 -0.343422 5 P pz + 7 -0.275072 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.963040D-01 Symmetry=b3u + MO Center= -4.1D-09, 1.7D-19, 6.7D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.786112 5 P px 11 -0.343392 5 P px + 5 -0.275079 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.962941D-01 Symmetry=b2u + MO Center= -1.5D-19, 3.5D-09, -2.9D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.786139 5 P py 12 -0.343361 5 P py + 6 -0.275085 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.428728D-01 Symmetry=b1u + MO Center= -5.1D-12, -3.2D-13, -4.1D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244856 5 P pz 10 1.103793 5 P pz + 7 -0.268858 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.429008D-01 Symmetry=b3u + MO Center= -9.6D-11, -1.5D-20, 2.6D-21, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244864 5 P px 8 1.103773 5 P px + 5 -0.268851 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.429287D-01 Symmetry=b2u + MO Center= 1.1D-20, 6.9D-11, -9.1D-22, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244872 5 P py 9 1.103754 5 P py + 6 -0.268844 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.923003D-01 Symmetry=ag + MO Center= -1.5D-24, 1.8D-24, 4.4D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838192 5 P s 3 1.478838 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.467770D-01 Symmetry=ag + MO Center= 6.0D-25, 5.7D-26, -1.9D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258811 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.467775D-01 Symmetry=b2g + MO Center= 2.7D-12, -5.3D-35, -6.7D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.467807D-01 Symmetry=b3g + MO Center= 6.8D-45, 8.1D-13, -4.5D-25, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.467838D-01 Symmetry=b1g + MO Center= 5.8D-35, -3.0D-35, -4.7D-26, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.467844D-01 Symmetry=ag + MO Center= -3.5D-25, 2.1D-25, -1.4D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.279471D+00 Symmetry=ag + MO Center= -4.5D-25, -4.1D-25, -1.8D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.898328 5 P s 14 2.589232 5 P dxx + 17 2.589233 5 P dyy 19 2.589231 5 P dzz + 2 0.632219 5 P s 1 0.204087 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.662448D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996836 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.628982D+00 Symmetry=ag + MO Center= 6.9D-13, -1.6D-12, 3.9D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.043901 5 P s 1 0.298259 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.774025D+00 Symmetry=b1u + MO Center= 5.6D-27, 5.5D-27, -3.8D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995612 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.774024D+00 Symmetry=b3u + MO Center= -1.4D-12, -6.6D-24, 2.0D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995612 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.774023D+00 Symmetry=b2u + MO Center= 9.9D-24, 2.0D-12, -3.0D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995612 5 P py + + Vector 6 Occ=1.000000D+00 E=-4.968551D-01 Symmetry=ag + MO Center= 8.7D-10, -8.0D-10, -1.7D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.654188 5 P s 4 -0.461574 5 P s + 2 0.362208 5 P s + + Vector 7 Occ=0.000000D+00 E=-8.248283D-02 Symmetry=b1u + MO Center= -3.7D-25, -3.7D-25, 1.6D-12, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.642124 5 P pz 13 -0.496157 5 P pz + 7 -0.239414 5 P pz + + Vector 8 Occ=0.000000D+00 E=-8.246806D-02 Symmetry=b3u + MO Center= -8.6D-10, 1.5D-20, 1.9D-22, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.642159 5 P px 11 -0.496121 5 P px + 5 -0.239423 5 P px + + Vector 9 Occ=0.000000D+00 E=-8.245330D-02 Symmetry=b2u + MO Center= -1.4D-20, 7.9D-10, -1.8D-22, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.642195 5 P py 12 -0.496086 5 P py + 6 -0.239432 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.055068D-01 Symmetry=b1u + MO Center= -4.7D-26, -4.7D-26, -1.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.193291 5 P pz 13 1.192237 5 P pz + 7 -0.301673 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.055331D-01 Symmetry=b3u + MO Center= -8.5D-12, 2.3D-21, 3.7D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.193272 5 P px 11 1.192252 5 P px + 5 -0.301666 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.055594D-01 Symmetry=b2u + MO Center= -1.9D-21, 7.7D-12, -3.2D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.193253 5 P py 12 1.192267 5 P py + 6 -0.301658 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.418072D-01 Symmetry=ag + MO Center= -1.9D-25, 2.8D-26, -1.6D-28, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.834450 5 P s 3 1.515050 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.711585D-01 Symmetry=ag + MO Center= 6.1D-26, 6.4D-27, 5.7D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.711593D-01 Symmetry=b2g + MO Center= 1.4D-40, -5.8D-44, -1.1D-37, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.711640D-01 Symmetry=b3g + MO Center= -5.8D-44, -5.3D-41, 8.2D-38, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.711686D-01 Symmetry=b1g + MO Center= 7.0D-36, -1.8D-35, 1.2D-40, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.711694D-01 Symmetry=ag + MO Center= 1.6D-26, -6.5D-27, -1.2D-29, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.315430D+00 Symmetry=ag + MO Center= 9.3D-26, -2.3D-25, -1.8D-28, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.880673 5 P s 14 2.590212 5 P dxx + 17 2.590213 5 P dyy 19 2.590211 5 P dzz + 2 0.627647 5 P s 1 0.202654 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.992 0.992 0.992 0.992 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.992 0.992 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.030966 -8.191929 -1.839037 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.030833 -8.191808 -1.839025 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.031100 -8.192050 -1.839050 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26213775 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.497 -0.082 11.276 + 2 2 6 8 b3g -0.497 -0.082 11.276 + 3 2 6 9 b2g -0.497 -0.082 11.276 + 4 1 9 10 b3u -0.296 0.243 14.671 + 5 1 8 10 b2u -0.296 0.243 14.672 + 6 1 7 10 au -0.296 0.243 14.672 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.2 + 2 12 0 0.41E-01 0.26E-01 1.4 + 3 18 0 0.15E-01 0.40E-02 1.4 + 4 24 0 0.25E-02 0.90E-04 1.4 + 5 30 5 0.14E-03 0.23E-05 1.4 + 6 31 6 0.19E-04 0.54E-08 0.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.185431573875 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.303628425 a.u. 8.2622 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.94253 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17982 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06436 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11442 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10259 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10260 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97828 + Occ. 6 beta ag --- Virt. 10 beta b1u 0.05050 + ---------------------------------------------------------------------------- + Root 2 b3g 0.303641636 a.u. 8.2625 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X 0.94252 Y -0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17983 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06435 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10259 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08377 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08377 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10260 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97828 + Occ. 6 beta ag --- Virt. 11 beta b3u -0.05050 + ---------------------------------------------------------------------------- + Root 3 b2g 0.303654846 a.u. 8.2629 eV + = 3.7501 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.94252 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17983 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u -0.06435 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g 0.10260 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g 0.10260 + Occ. 9 alpha b2u --- Virt. 18 alpha ag 0.11444 + Occ. 6 beta ag --- Virt. 9 beta b2u 0.97828 + Occ. 6 beta ag --- Virt. 12 beta b2u 0.05050 + ---------------------------------------------------------------------------- + Root 4 b2u 0.435370293 a.u. 11.8470 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.62446 + Transition Moments YY 0.00000 YZ 0.00009 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70527 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70810 + ---------------------------------------------------------------------------- + Root 5 au 0.435370328 a.u. 11.8470 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.93786 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.93674 YZ 0.00000 ZZ -1.87634 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u -0.81611 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u 0.40815 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u 0.40768 + ---------------------------------------------------------------------------- + Root 6 b3u 0.435379522 a.u. 11.8473 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00009 + Transition Moments YY 0.00000 YZ -1.62441 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u -0.70386 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u -0.70951 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.185431573875 + Excitation energy = 0.303628425472 + Excited state energy = -340.881803148403 + + + Task times cpu: 9.2s wall: 9.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + P user specified 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 0 + b1g 1 + b1u 3 + b2g 1 + b2u 3 + b3g 1 + b3u 3 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 19 + number of shells: 8 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + P 1.00 88 6.0 590 + Grid pruning is: on + Number of quadrature shells: 88 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -340.59105084 + + Non-variational initial energy + ------------------------------ + + Total energy = -340.302856 + 1-e energy = -471.084403 + 2-e energy = 130.781547 + HOMO = -0.168362 + LUMO = -0.168349 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 b1u + 11 b3u 12 b2u 13 ag 14 ag 15 b2g + 16 b3g 17 b1g 18 ag 19 ag + + Time after variat. SCF: 444.6 + Time prior to 1st pass: 444.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12860813 + Stack Space remaining (MW): 13.11 13106888 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -341.1916087301 -3.41D+02 2.22D-02 3.02D-02 444.8 + 9.04D-03 1.47D-02 + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -341.2101634667 -1.86D-02 4.94D-03 1.86D-03 445.1 + 5.04D-03 1.97D-03 + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -341.2114628078 -1.30D-03 8.51D-04 7.13D-05 445.4 + 3.11D-04 4.17D-05 + d= 0,ls=0.0,diis 4 -341.2114979548 -3.51D-05 6.68D-05 1.92D-07 445.7 + 1.49D-04 9.99D-07 + d= 0,ls=0.0,diis 5 -341.2114986781 -7.23D-07 5.61D-06 1.39D-09 445.9 + 1.17D-05 4.48D-09 + d= 0,ls=0.0,diis 6 -341.2114986817 -3.64D-09 3.36D-07 6.67D-12 446.2 + 1.39D-07 6.38D-13 + + + Total DFT energy = -341.211498681697 + One electron energy = -471.461188917955 + Coulomb energy = 153.379638927481 + Exchange-Corr. energy = -23.129948691223 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 15.000000005211 + + Total iterative time = 1.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 1.0 + b2g 0.0 0.0 + b2u 2.0 1.0 + b3g 0.0 0.0 + b3u 2.0 1.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-7.730769D+01 Symmetry=ag + MO Center= 4.6D-15, 6.4D-15, -4.3D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996902 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.692201D+00 Symmetry=ag + MO Center= -6.9D-12, 4.5D-12, 4.8D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045735 5 P s 1 0.298779 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.814007D+00 Symmetry=b1u + MO Center= -2.2D-27, -2.3D-27, -4.6D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.996018 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.814006D+00 Symmetry=b3u + MO Center= 3.3D-12, 4.8D-23, 1.2D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.996018 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.814006D+00 Symmetry=b2u + MO Center= -2.6D-23, -1.9D-12, -5.8D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.996018 5 P py + + Vector 6 Occ=1.000000D+00 E=-6.493542D-01 Symmetry=ag + MO Center= 3.9D-09, -3.4D-09, 1.0D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.578797 5 P s 4 -0.446528 5 P s + 2 0.352636 5 P s + + Vector 7 Occ=1.000000D+00 E=-2.951241D-01 Symmetry=b1u + MO Center= 2.7D-10, -7.2D-11, -3.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.783358 5 P pz 13 -0.346501 5 P pz + 7 -0.273903 5 P pz + + Vector 8 Occ=1.000000D+00 E=-2.951141D-01 Symmetry=b3u + MO Center= -3.8D-09, 2.1D-19, -9.4D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.783385 5 P px 11 -0.346470 5 P px + 5 -0.273909 5 P px + + Vector 9 Occ=1.000000D+00 E=-2.951042D-01 Symmetry=b2u + MO Center= -1.8D-19, 3.3D-09, 4.3D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.783412 5 P py 12 -0.346440 5 P py + 6 -0.273916 5 P py + + Vector 10 Occ=0.000000D+00 E= 2.434887D-01 Symmetry=b1u + MO Center= -5.2D-10, -2.8D-11, -4.6D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.244002 5 P pz 10 1.105738 5 P pz + 7 -0.269247 5 P pz + + Vector 11 Occ=0.000000D+00 E= 2.435167D-01 Symmetry=b3u + MO Center= -8.7D-11, -1.7D-20, -6.9D-19, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.244011 5 P px 8 1.105719 5 P px + 5 -0.269241 5 P px + + Vector 12 Occ=0.000000D+00 E= 2.435447D-01 Symmetry=b2u + MO Center= 1.2D-20, 6.4D-11, 2.1D-20, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.244019 5 P py 9 1.105700 5 P py + 6 -0.269234 5 P py + + Vector 13 Occ=0.000000D+00 E= 2.902475D-01 Symmetry=ag + MO Center= -1.2D-25, 4.6D-25, 4.9D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.838176 5 P s 3 1.481244 5 P s + + Vector 14 Occ=0.000000D+00 E= 6.459795D-01 Symmetry=ag + MO Center= 5.0D-26, 5.2D-26, -3.0D-13, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965926 5 P dzz 14 -0.707109 5 P dxx + 17 -0.258812 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 6.459801D-01 Symmetry=b2g + MO Center= 2.5D-10, -3.9D-29, 4.9D-23, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 6.459833D-01 Symmetry=b3g + MO Center= -2.0D-43, 1.0D-10, -8.7D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 6.459865D-01 Symmetry=b1g + MO Center= 9.2D-36, 5.7D-35, -3.6D-24, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 6.459870D-01 Symmetry=ag + MO Center= -1.9D-25, 2.1D-26, -2.2D-14, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965925 5 P dyy 14 -0.707105 5 P dxx + 19 -0.258827 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.272430D+00 Symmetry=ag + MO Center= -4.9D-26, 2.5D-26, -4.7D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.897021 5 P s 14 2.589301 5 P dxx + 17 2.589302 5 P dyy 19 2.589300 5 P dzz + 2 0.630655 5 P s 1 0.203470 5 P s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-7.729515D+01 Symmetry=ag + MO Center= 5.0D-15, 4.5D-15, -4.0D-15, r^2= 4.1D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.996943 5 P s + + Vector 2 Occ=1.000000D+00 E=-6.679307D+00 Symmetry=ag + MO Center= -1.7D-12, 3.9D-13, 4.6D-13, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.045253 5 P s 1 0.298501 5 P s + + Vector 3 Occ=1.000000D+00 E=-4.793551D+00 Symmetry=b1u + MO Center= -1.2D-26, -1.3D-26, -4.4D-13, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.995818 5 P pz + + Vector 4 Occ=1.000000D+00 E=-4.793550D+00 Symmetry=b3u + MO Center= 9.7D-13, 4.4D-24, 2.7D-26, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.995818 5 P px + + Vector 5 Occ=1.000000D+00 E=-4.793549D+00 Symmetry=b2u + MO Center= 4.4D-25, 9.3D-14, 3.3D-27, r^2= 8.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.995818 5 P py + + Vector 6 Occ=1.000000D+00 E=-5.019534D-01 Symmetry=ag + MO Center= -6.3D-26, 5.7D-26, 4.8D-29, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.660286 5 P s 4 -0.455849 5 P s + 2 0.360962 5 P s + + Vector 7 Occ=0.000000D+00 E=-8.345313D-02 Symmetry=b1u + MO Center= -5.5D-27, -5.6D-27, -5.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.649144 5 P pz 13 -0.489128 5 P pz + 7 -0.240769 5 P pz + + Vector 8 Occ=0.000000D+00 E=-8.343855D-02 Symmetry=b3u + MO Center= 5.3D-12, 7.8D-22, 4.6D-24, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.649179 5 P px 11 -0.489093 5 P px + 5 -0.240777 5 P px + + Vector 9 Occ=0.000000D+00 E=-8.342397D-02 Symmetry=b2u + MO Center= -7.2D-22, -4.9D-12, -4.3D-24, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.649214 5 P py 12 -0.489057 5 P py + 6 -0.240786 5 P py + + Vector 10 Occ=0.000000D+00 E= 3.047250D-01 Symmetry=b1u + MO Center= -3.7D-27, -3.8D-27, -8.8D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.189495 5 P pz 13 1.195139 5 P pz + 7 -0.299908 5 P pz + + Vector 11 Occ=0.000000D+00 E= 3.047514D-01 Symmetry=b3u + MO Center= -4.6D-12, -3.0D-22, -1.8D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.189476 5 P px 11 1.195153 5 P px + 5 -0.299901 5 P px + + Vector 12 Occ=0.000000D+00 E= 3.047779D-01 Symmetry=b2u + MO Center= 2.8D-22, 4.4D-12, 1.7D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.189457 5 P py 12 1.195167 5 P py + 6 -0.299894 5 P py + + Vector 13 Occ=0.000000D+00 E= 3.413224D-01 Symmetry=ag + MO Center= 1.8D-26, 1.8D-26, 2.1D-29, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.835872 5 P s 3 1.518146 5 P s + + Vector 14 Occ=0.000000D+00 E= 7.656953D-01 Symmetry=ag + MO Center= -4.7D-28, 3.3D-29, -4.1D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.965928 5 P dzz 14 -0.707105 5 P dxx + 17 -0.258816 5 P dyy + + Vector 15 Occ=0.000000D+00 E= 7.656961D-01 Symmetry=b2g + MO Center= -4.6D-42, 1.7D-44, 1.7D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.732051 5 P dxz + + Vector 16 Occ=0.000000D+00 E= 7.657007D-01 Symmetry=b3g + MO Center= 5.1D-44, -2.8D-42, -1.4D-39, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.732051 5 P dyz + + Vector 17 Occ=0.000000D+00 E= 7.657054D-01 Symmetry=b1g + MO Center= -4.0D-37, 3.7D-37, 8.5D-42, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.732051 5 P dxy + + Vector 18 Occ=0.000000D+00 E= 7.657061D-01 Symmetry=ag + MO Center= 2.4D-27, 1.5D-27, 3.7D-30, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.965924 5 P dyy 14 -0.707109 5 P dxx + 19 -0.258822 5 P dzz + + Vector 19 Occ=0.000000D+00 E= 3.311736D+00 Symmetry=ag + MO Center= 4.2D-26, -3.0D-27, -7.2D-30, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.879116 5 P s 14 2.590299 5 P dxx + 17 2.590300 5 P dyy 19 2.590298 5 P dzz + 2 0.626263 5 P s 1 0.202036 5 P s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.993 0.993 0.993 0.993 + + + alpha 11 12 13 14 15 16 17 18 19 + beta 11 12 13 14 15 16 17 18 19 + overlap 0.993 0.993 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7503 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -6.000000 15.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.051024 -8.219884 -1.831140 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -10.050889 -8.219762 -1.831127 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.051159 -8.220006 -1.831153 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 15 + Alpha electrons : 9 + Beta electrons : 6 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26213678 doubles + Available MA space size is 26213775 doubles + Length of a trial vector is 90 78 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 2693286 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 6 7 b1g -0.502 -0.083 11.388 + 2 2 6 8 b3g -0.502 -0.083 11.388 + 3 2 6 9 b2g -0.502 -0.083 11.389 + 4 1 9 10 b3u -0.295 0.243 14.656 + 5 1 8 10 b2u -0.295 0.243 14.656 + 6 1 7 10 au -0.295 0.243 14.656 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.13E+00 0.10+100 1.2 + 2 12 0 0.41E-01 0.27E-01 1.4 + 3 18 0 0.16E-01 0.39E-02 1.4 + 4 24 0 0.24E-02 0.87E-04 1.4 + 5 30 5 0.13E-03 0.23E-05 1.4 + 6 31 6 0.16E-04 0.44E-08 0.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -341.211498681697 a.u. + = 3.7503 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.308181452 a.u. 8.3860 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.93835 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18090 + + Occ. 6 alpha ag --- Virt. 10 alpha b1u -0.06492 + Occ. 7 alpha b1u --- Virt. 14 alpha ag 0.11513 + Occ. 8 alpha b3u --- Virt. 15 alpha b2g 0.10323 + Occ. 9 alpha b2u --- Virt. 16 alpha b3g 0.10323 + Occ. 6 beta ag --- Virt. 7 beta b1u 0.97831 + ---------------------------------------------------------------------------- + Root 2 b3g 0.308194484 a.u. 8.3864 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.93835 Y -0.00003 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18091 + + Occ. 6 alpha ag --- Virt. 11 alpha b3u 0.06491 + Occ. 7 alpha b1u --- Virt. 15 alpha b2g -0.10323 + Occ. 8 alpha b3u --- Virt. 14 alpha ag 0.08429 + Occ. 8 alpha b3u --- Virt. 18 alpha ag 0.08429 + Occ. 9 alpha b2u --- Virt. 17 alpha b1g -0.10323 + Occ. 6 beta ag --- Virt. 8 beta b3u -0.97831 + ---------------------------------------------------------------------------- + Root 3 b2g 0.308207516 a.u. 8.3868 eV + = 3.7500 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.93834 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18091 + + Occ. 6 alpha ag --- Virt. 12 alpha b2u 0.06491 + Occ. 7 alpha b1u --- Virt. 16 alpha b3g -0.10323 + Occ. 8 alpha b3u --- Virt. 17 alpha b1g -0.10323 + Occ. 9 alpha b2u --- Virt. 18 alpha ag -0.11515 + Occ. 6 beta ag --- Virt. 9 beta b2u -0.97830 + ---------------------------------------------------------------------------- + Root 4 b2u 0.433238270 a.u. 11.7890 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 1.63256 + Transition Moments YY 0.00000 YZ 0.00009 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 11 alpha b3u 0.70527 + Occ. 8 alpha b3u --- Virt. 10 alpha b1u 0.70816 + ---------------------------------------------------------------------------- + Root 5 au 0.433238305 a.u. 11.7890 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX -0.94254 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.94144 YZ 0.00000 ZZ 1.88570 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 10 alpha b1u 0.81614 + Occ. 8 alpha b3u --- Virt. 11 alpha b3u -0.40816 + Occ. 9 alpha b2u --- Virt. 12 alpha b2u -0.40770 + ---------------------------------------------------------------------------- + Root 6 b3u 0.433247459 a.u. 11.7893 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00009 + Transition Moments YY 0.00000 YZ 1.63252 ZZ 0.00000 + Dipole Oscillator Strength 0.00000 + + Occ. 7 alpha b1u --- Virt. 12 alpha b2u 0.70381 + Occ. 9 alpha b2u --- Virt. 10 alpha b1u 0.70961 + + Target root = 1 + Target symmetry = none + Ground state energy = -341.211498681697 + Excitation energy = 0.308181452347 + Excited state energy = -340.903317229351 + + + Task times cpu: 9.3s wall: 9.3s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 5.52e+04 5.52e+04 6.14e+06 2.12e+06 1.03e+06 1.32e+04 0 3.32e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 4.42e+09 7.15e+08 1.39e+09 3.80e+07 0.00e+00 2.66e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 14430416 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 48 + current total bytes 0 0 + maximum total bytes 3034656 22511160 + maximum total K-bytes 3035 22512 + maximum total M-bytes 4 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 453.8s wall: 454.5s diff --git a/QA/tests/nwxc_mx_tddft_4sb/nwxc_mx_tddft_4sb.nw b/QA/tests/nwxc_mx_tddft_4sb/nwxc_mx_tddft_4sb.nw new file mode 100644 index 0000000000..102aa3ca09 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_4sb/nwxc_mx_tddft_4sb.nw @@ -0,0 +1,1243 @@ +# $Id: nwxc_nwdft_4sb.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Sb 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +Sb S + 256073.3300000 0.0016078 + 38397.8170000 0.0123108 + 8714.3415000 0.0618822 + 2451.0514000 0.2157809 + 796.1924700 0.4627403 + 274.0907700 0.3855250 +Sb S + 519.3217400 -0.1138273 + 63.6010650 0.6323345 + 27.5109650 0.4419875 +Sb S + 50.4449740 -0.2673314 + 9.0971555 0.8351708 + 4.1604915 0.3144869 +Sb S + 8.2092774 0.3319585 + 1.8705087 -0.7985220 + 0.8347907 -0.4027937 +Sb S + 1.3261741 -0.2342429 + 0.2273737 0.7214225 +Sb S + 0.0877769 1.0000000 +Sb P + 3762.0537000 0.0072735 + 889.0880800 0.0561261 + 284.1540300 0.2349295 + 103.0729400 0.5055388 + 39.3842220 0.3646855 +Sb P + 152.3159800 0.0249555 + 18.8305710 -0.4954616 + 7.3182696 -0.5744357 +Sb P + 3.2844080 -0.4228412 + 1.4113934 -0.5285978 + 0.6081456 -0.1331447 +Sb P + 0.3496818 -0.3212522 + 0.1392780 -0.5534051 +Sb P + 0.0540262 1.0000000 +Sb D + 381.5766100 0.0126401 + 112.7069400 0.0910125 + 41.5310270 0.3060604 + 16.5461090 0.5007823 + 6.5775021 0.3123228 +Sb D + 5.3229522 0.2628088 + 1.9379668 0.5602120 + 0.6551829 0.3682020 +Sb D + 0.1820000 1.0000000 +end + +tddft + cis + nroots 6 +end + +# LDA exchange + +dft + mult 4 + odft + vectors input atomic + xc new maxima slater +end +task tddft energy + +# GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima becke86b +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke88 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima mpw91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima optx +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xperdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpwb6k +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima xbnl07 +# xc new maxima xbnl07 hfexch +# cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima xcamb88 +# xc new maxima xcamb88 hfexch +# cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima xcamlsd +# xc new maxima xcamlsd hfexch +# cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima gill96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xsogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xrevpbe +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima xrpbe +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xtpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc new maxima xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima xwpbe 1.00 hfexch 1.00 +# cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_4 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew81 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch perdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch op +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch optc +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hfexch cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch bc95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 4 + odft + vectors input atomic + xc new maxima acm +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima b1b95 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b2plyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3p86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima b3pw91 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97-d +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke97gga1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima becke98 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima bb1k +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima beckehandh +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima bhlyp +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima bop +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima mpw1k +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima mpw1b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima mpwb1k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima optx optc +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima pbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima revpbe +# xc new maxima revpbe cpbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima rpbe +# xc new maxima rpbe cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pbeop +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima pwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima dldf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima ft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth120 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth147 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth407 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcth407p +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima hcthp14 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima xctpssh +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima kt1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima kt2 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima m11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc new maxima m11 +#end +#task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs + +dft + mult 4 + odft + vectors input atomic + xc new maxima s12g +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima s12h +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc new maxima sogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc new maxima ssb-d +end +task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc new maxima hse03 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima cam-s12g +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc new maxima cam-s12h +end +task tddft energy + +#set dft:cam_exch F +set dft:direct F +#unset int:cando_txs diff --git a/QA/tests/nwxc_mx_tddft_4sb/nwxc_mx_tddft_4sb.out b/QA/tests/nwxc_mx_tddft_4sb/nwxc_mx_tddft_4sb.out new file mode 100644 index 0000000000..e2701b8b49 --- /dev/null +++ b/QA/tests/nwxc_mx_tddft_4sb/nwxc_mx_tddft_4sb.out @@ -0,0 +1,53621 @@ +All connections between all procs tested: SUCCESS + argument 1 = nwxc_tddft_4sb.nw + + + +============================== echo of input deck ============================== +# $Id: nwxc_nwdft_4sb.nw 25133 2014-01-15 18:52:15Z d3y133 $ +echo +start nwxc_dat + +geometry + symmetry d2h + bq 0. 0. 10.0 charge +0.01 + bq 0. 0. -10.0 charge +0.01 + bq 0. 10. 0.0 charge -0.01 + bq 0. -10. 0.0 charge -0.01 + Sb 0.0 0.0 0.0 +end + +# Basis set by N Godbout, DR Salahub, J Andzelm, E Wimmer, +# Can J Chem 70, 560 (1992), DOI: 10.1139/v92-079. +basis +Sb S + 256073.3300000 0.0016078 + 38397.8170000 0.0123108 + 8714.3415000 0.0618822 + 2451.0514000 0.2157809 + 796.1924700 0.4627403 + 274.0907700 0.3855250 +Sb S + 519.3217400 -0.1138273 + 63.6010650 0.6323345 + 27.5109650 0.4419875 +Sb S + 50.4449740 -0.2673314 + 9.0971555 0.8351708 + 4.1604915 0.3144869 +Sb S + 8.2092774 0.3319585 + 1.8705087 -0.7985220 + 0.8347907 -0.4027937 +Sb S + 1.3261741 -0.2342429 + 0.2273737 0.7214225 +Sb S + 0.0877769 1.0000000 +Sb P + 3762.0537000 0.0072735 + 889.0880800 0.0561261 + 284.1540300 0.2349295 + 103.0729400 0.5055388 + 39.3842220 0.3646855 +Sb P + 152.3159800 0.0249555 + 18.8305710 -0.4954616 + 7.3182696 -0.5744357 +Sb P + 3.2844080 -0.4228412 + 1.4113934 -0.5285978 + 0.6081456 -0.1331447 +Sb P + 0.3496818 -0.3212522 + 0.1392780 -0.5534051 +Sb P + 0.0540262 1.0000000 +Sb D + 381.5766100 0.0126401 + 112.7069400 0.0910125 + 41.5310270 0.3060604 + 16.5461090 0.5007823 + 6.5775021 0.3123228 +Sb D + 5.3229522 0.2628088 + 1.9379668 0.5602120 + 0.6551829 0.3682020 +Sb D + 0.1820000 1.0000000 +end + +tddft + cis + nroots 6 +end + +# LDA exchange + +dft + mult 4 + odft + vectors input atomic + xc slater +end +task tddft energy + +# GGA exchange + +dft + mult 4 + odft + vectors input atomic + xc becke88 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc mpw91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc optx +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xperdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpwb6k +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc xbnl07 hfexch + cam 0.5 cam_alpha 0.0 cam_beta 1.0 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc xcamb88 hfexch + cam 0.33 cam_alpha 0.19 cam_beta 0.46 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc xcamlsd hfexch + cam 0.3 cam_alpha 0.5 cam_beta 0.5 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc gill96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc xpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xsogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc revpbe +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc rpbe +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xtpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xm11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc xm11 hfexch +# cam 0.25 cam_alpha 0.428 cam_beta 0.572 +#end +#task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc xwpbe 1.00 hfexch 1.00 + cam 0.3 cam_alpha 0.00 cam_beta 1.00 +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +# meta-GGA exchange + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xvs98 +#end +#task tddft energy + +# Hartree-Fock exchange + VNW_X correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_1_rpa +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_4 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch vwn_5 +end +task tddft energy + +# Hartree-Fock exchange + LDA(PW91) correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch pw91lda +end +task tddft energy + +# Hartree-Fock exchange + GGA correlation + +dft + mult 4 + odft + vectors input atomic + xc hfexch cbecke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch cbecke97-1 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-2 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-3 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97-d +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke97gga1 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cbecke98 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew81 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch perdew91 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch op +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch optc +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hfexch cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch csogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch csogga11-x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cm11-l +#end +#task tddft energy + + +# Hartree-Fock exchange + meta-GGA correlation + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch bc95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cpwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc hfexch cvs98 +#end +#task tddft energy + +# GGA exchange + GGA correlation + +# GGA exchange-correlation + +dft + mult 4 + odft + vectors input atomic + xc acm +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc b1b95 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b2plyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3lyp +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3p86 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc b3pw91 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-2 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-3 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97-d +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke97gga1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc becke98 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc bb1k +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc beckehandh +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc bhlyp +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc bop +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc mpw1k +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc mpw1b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc mpwb1k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc optx optc +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc pbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc revpbe cpbe96 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc rpbe cpbe96 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pbeop +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pw6b95 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc pwb6k +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc dldf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc ft97 +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth120 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth147 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth407 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcth407p +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc hcthp14 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xpkzb99 cpkzb99 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xtpss03 ctpss03 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc xctpssh +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc kt1 +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc kt2 +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m05 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m05-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-l +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-2x +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m06-hf +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m08-hx +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m08-so +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc m11-l +#end +#task tddft energy + +#dft +# direct +# mult 4 +# odft +# vectors input atomic +# xc m11 +#end +#task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs + +dft + mult 4 + odft + vectors input atomic + xc s12g +end +task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc s12h +end +task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga11 +#end +#task tddft energy + +#dft +# mult 4 +# odft +# vectors input atomic +# xc sogga11-x +#end +#task tddft energy + +dft + mult 4 + odft + vectors input atomic + xc ssb-d +end +task tddft energy + +dft + direct + mult 4 + odft + vectors input atomic + xc hse03 +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc cam-s12g +end +task tddft energy + +dft + mult 4 + odft + direct + vectors input atomic + xc cam-s12h +end +task tddft energy + +set dft:cam_exch F +set dft:direct F +unset int:cando_txs +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem + date = Wed Mar 26 11:17:30 2014 + + compiled = Tue_Mar_25_18:03:27_2014 + source = /home/d3y133/nwchem-dev/nwchem-ref + nwchem branch = Development + nwchem revision = 25114 + ga revision = 10388 + input = nwxc_tddft_4sb.nw + prefix = nwxc_dat. + data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bq 0.0100 0.00000000 0.00000000 10.00000000 + 2 bq 0.0100 0.00000000 0.00000000 -10.00000000 + 3 bq -0.0100 0.00000000 10.00000000 0.00000000 + 4 bq -0.0100 0.00000000 -10.00000000 0.00000000 + 5 Sb 51.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + Sb 120.903800 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 3 + + Symmetry unique atoms + + 1 3 5 + + + XYZ format geometry + ------------------- + 5 + geometry + bq 0.00000000 0.00000000 10.00000000 + bq 0.00000000 0.00000000 -10.00000000 + bq 0.00000000 10.00000000 0.00000000 + bq 0.00000000 -10.00000000 0.00000000 + Sb 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + Sb (Antinomy) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.56073330E+05 0.001608 + 1 S 3.83978170E+04 0.012311 + 1 S 8.71434150E+03 0.061882 + 1 S 2.45105140E+03 0.215781 + 1 S 7.96192470E+02 0.462740 + 1 S 2.74090770E+02 0.385525 + + 2 S 5.19321740E+02 -0.113827 + 2 S 6.36010650E+01 0.632335 + 2 S 2.75109650E+01 0.441988 + + 3 S 5.04449740E+01 -0.267331 + 3 S 9.09715550E+00 0.835171 + 3 S 4.16049150E+00 0.314487 + + 4 S 8.20927740E+00 0.331959 + 4 S 1.87050870E+00 -0.798522 + 4 S 8.34790700E-01 -0.402794 + + 5 S 1.32617410E+00 -0.234243 + 5 S 2.27373700E-01 0.721423 + + 6 S 8.77769000E-02 1.000000 + + 7 P 3.76205370E+03 0.007274 + 7 P 8.89088080E+02 0.056126 + 7 P 2.84154030E+02 0.234930 + 7 P 1.03072940E+02 0.505539 + 7 P 3.93842220E+01 0.364686 + + 8 P 1.52315980E+02 0.024956 + 8 P 1.88305710E+01 -0.495462 + 8 P 7.31826960E+00 -0.574436 + + 9 P 3.28440800E+00 -0.422841 + 9 P 1.41139340E+00 -0.528598 + 9 P 6.08145600E-01 -0.133145 + + 10 P 3.49681800E-01 -0.321252 + 10 P 1.39278000E-01 -0.553405 + + 11 P 5.40262000E-02 1.000000 + + 12 D 3.81576610E+02 0.012640 + 12 D 1.12706940E+02 0.091013 + 12 D 4.15310270E+01 0.306060 + 12 D 1.65461090E+01 0.500782 + 12 D 6.57750210E+00 0.312323 + + 13 D 5.32295220E+00 0.262809 + 13 D 1.93796680E+00 0.560212 + 13 D 6.55182900E-01 0.368202 + + 14 D 1.82000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572756 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6304.7904117528 -6.30D+03 1.58D-02 3.11D+00 3.8 + 9.23D-03 3.11D+00 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6304.8100453400 -1.96D-02 7.27D-03 3.11D-03 4.0 + 4.32D-03 1.62D-03 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6304.8113530369 -1.31D-03 2.56D-03 1.33D-03 4.3 + 1.61D-03 8.52D-04 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6304.8121947228 -8.42D-04 1.52D-04 2.12D-06 4.5 + 1.03D-04 1.32D-06 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6304.8121965433 -1.82D-06 1.21D-05 1.29D-08 4.7 + 6.44D-06 3.54D-09 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6304.8121965554 -1.21D-08 2.29D-07 1.84D-11 4.9 + 3.60D-07 1.68D-11 + + + Total DFT energy = -6304.812196555416 + One electron energy = -8690.501311252086 + Coulomb energy = 2541.317465000202 + Exchange-Corr. energy = -155.628350303532 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000695513 + + Total iterative time = 3.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.919315D+01 Symmetry=ag + MO Center= -3.2D-29, -5.5D-29, -5.0D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958478 5 Sb dyy 22 -0.701677 5 Sb dxx + 27 -0.256801 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.001584D+00 Symmetry=ag + MO Center= 4.8D-28, 4.7D-28, 4.6D-28, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.187757 5 Sb s 3 0.701432 5 Sb s + 2 -0.265333 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.600722D+00 Symmetry=b1u + MO Center= -3.4D-23, -3.4D-23, 3.6D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169056 5 Sb pz 12 -0.695121 5 Sb pz + 9 -0.204066 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.600720D+00 Symmetry=b3u + MO Center= 3.6D-13, -3.4D-23, -3.4D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.169057 5 Sb px 10 -0.695121 5 Sb px + 7 -0.204066 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.600718D+00 Symmetry=b2u + MO Center= -3.4D-23, 3.6D-13, -3.4D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.169057 5 Sb py 11 -0.695121 5 Sb py + 8 -0.204066 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.251415D+00 Symmetry=ag + MO Center= -3.8D-27, -1.5D-27, 5.4D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023200 5 Sb dzz 28 -0.748987 5 Sb dxx + 27 -0.378721 5 Sb dzz 22 0.277225 5 Sb dxx + 31 -0.274213 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.251415D+00 Symmetry=b2g + MO Center= -3.1D-23, 1.7D-35, -3.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.834728 5 Sb dxz 24 -0.679095 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.251414D+00 Symmetry=b3g + MO Center= 1.7D-35, -3.1D-23, -3.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.834728 5 Sb dyz 26 -0.679095 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.251412D+00 Symmetry=b1g + MO Center= -3.1D-23, -3.1D-23, 1.7D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.834728 5 Sb dxy 23 -0.679095 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.251412D+00 Symmetry=ag + MO Center= 3.7D-27, -4.9D-27, 1.3D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023173 5 Sb dyy 28 -0.749063 5 Sb dxx + 25 -0.378711 5 Sb dyy 22 0.277253 5 Sb dxx + 33 -0.274111 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.332644D-01 Symmetry=ag + MO Center= 2.2D-10, 2.2D-10, 2.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663437 5 Sb s 4 0.519750 5 Sb s + 6 0.442661 5 Sb s 3 0.241308 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.783410D-01 Symmetry=b1u + MO Center= 1.1D-20, 1.1D-20, -2.2D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.860501 5 Sb pz 15 -0.437210 5 Sb pz + 21 -0.282926 5 Sb pz 12 0.198604 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.783242D-01 Symmetry=b3u + MO Center= -2.2D-10, 1.1D-20, 1.1D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.860564 5 Sb px 13 -0.437232 5 Sb px + 19 -0.282856 5 Sb px 10 0.198613 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.783075D-01 Symmetry=b2u + MO Center= 1.1D-20, -2.2D-10, 1.1D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.860627 5 Sb py 14 -0.437253 5 Sb py + 20 -0.282787 5 Sb py 11 0.198622 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.371523D-02 Symmetry=ag + MO Center= 1.7D-09, 1.7D-09, 1.4D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.900399 5 Sb s 5 -1.918195 5 Sb s + 34 -1.189529 5 Sb dxx 37 -1.189655 5 Sb dyy + 39 -1.189403 5 Sb dzz 28 -0.470929 5 Sb dxx + 31 -0.470888 5 Sb dyy 33 -0.470971 5 Sb dzz + 4 -0.403055 5 Sb s 3 -0.347368 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.229960D-01 Symmetry=b1u + MO Center= -1.9D-20, -1.9D-20, -1.4D-09, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341026 5 Sb pz 18 1.217770 5 Sb pz + 15 -0.416256 5 Sb pz 12 0.181324 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.230437D-01 Symmetry=b3u + MO Center= -1.7D-09, -2.2D-20, -2.2D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341041 5 Sb px 16 1.217725 5 Sb px + 13 -0.416233 5 Sb px 10 0.181313 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.230914D-01 Symmetry=b2u + MO Center= -2.2D-20, -1.7D-09, -2.2D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341056 5 Sb py 17 1.217681 5 Sb py + 14 -0.416211 5 Sb py 11 0.181303 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.136447D-01 Symmetry=ag + MO Center= -6.4D-26, 6.1D-27, 1.3D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007183 5 Sb dzz 34 -0.737104 5 Sb dxx + 33 -0.333178 5 Sb dzz 37 -0.269642 5 Sb dyy + 28 0.244023 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.136470D-01 Symmetry=b2g + MO Center= 8.1D-35, -1.9D-36, 1.5D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805794 5 Sb dxz 30 -0.597554 5 Sb dxz + 24 0.202218 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.136586D-01 Symmetry=b3g + MO Center= 1.9D-36, 9.1D-35, 9.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805794 5 Sb dyz 32 -0.597553 5 Sb dyz + 26 0.202218 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.136701D-01 Symmetry=b1g + MO Center= 9.2D-35, 3.0D-35, -1.9D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805794 5 Sb dxy 29 -0.597552 5 Sb dxy + 23 0.202217 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.136724D-01 Symmetry=ag + MO Center= 1.1D-26, 1.5D-26, -8.1D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006919 5 Sb dyy 34 -0.737321 5 Sb dxx + 31 -0.333306 5 Sb dyy 39 -0.270035 5 Sb dzz + 28 0.243877 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.151652D-01 Symmetry=ag + MO Center= -3.5D-24, -4.4D-24, -2.9D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.867491 5 Sb s 34 -2.620327 5 Sb dxx + 37 -2.620341 5 Sb dyy 39 -2.620313 5 Sb dzz + 28 -1.021615 5 Sb dxx 31 -1.021611 5 Sb dyy + 33 -1.021620 5 Sb dzz 5 0.698854 5 Sb s + 4 -0.461853 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.919081D+01 Symmetry=ag + MO Center= -1.6D-30, 3.7D-30, -1.1D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958495 5 Sb dyy 22 -0.701691 5 Sb dxx + 27 -0.256804 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-4.995922D+00 Symmetry=ag + MO Center= 1.2D-11, 1.2D-11, 1.2D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184227 5 Sb s 3 0.701353 5 Sb s + 2 -0.265425 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.594184D+00 Symmetry=b1u + MO Center= -2.6D-22, -2.6D-22, -1.2D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170416 5 Sb pz 12 -0.695692 5 Sb pz + 9 -0.204217 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.594182D+00 Symmetry=b3u + MO Center= -1.2D-11, -2.6D-22, -2.6D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170416 5 Sb px 10 -0.695692 5 Sb px + 7 -0.204217 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.594180D+00 Symmetry=b2u + MO Center= -2.6D-22, -1.2D-11, -2.6D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170416 5 Sb py 11 -0.695692 5 Sb py + 8 -0.204217 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.238294D+00 Symmetry=ag + MO Center= -2.3D-27, -4.6D-28, 3.7D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026506 5 Sb dzz 28 -0.751416 5 Sb dxx + 27 -0.379797 5 Sb dzz 22 0.278016 5 Sb dxx + 31 -0.275090 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.238293D+00 Symmetry=b2g + MO Center= -4.1D-23, 2.6D-34, -4.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840660 5 Sb dxz 24 -0.681026 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.238292D+00 Symmetry=b3g + MO Center= 2.6D-34, -4.1D-23, -4.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840660 5 Sb dyz 26 -0.681026 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.238290D+00 Symmetry=b1g + MO Center= -4.1D-23, -4.1D-23, 2.6D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840660 5 Sb dxy 23 -0.681026 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.238289D+00 Symmetry=ag + MO Center= 5.0D-27, -3.8D-27, 1.5D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026484 5 Sb dyy 28 -0.751477 5 Sb dxx + 25 -0.379789 5 Sb dyy 22 0.278039 5 Sb dxx + 33 -0.275007 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.492403D-01 Symmetry=ag + MO Center= 2.7D-10, 2.7D-10, 2.7D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671081 5 Sb s 4 0.572787 5 Sb s + 6 0.498753 5 Sb s 3 0.249500 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.716587D-02 Symmetry=b1u + MO Center= 9.6D-21, 9.6D-21, -2.7D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.833401 5 Sb pz 15 -0.425694 5 Sb pz + 21 -0.312469 5 Sb pz 12 0.193216 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-8.714680D-02 Symmetry=b3u + MO Center= -2.7D-10, 9.6D-21, 9.6D-21, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.833470 5 Sb px 13 -0.425717 5 Sb px + 19 -0.312395 5 Sb px 10 0.193226 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.712774D-02 Symmetry=b2u + MO Center= 9.6D-21, -2.7D-10, 9.6D-21, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.833538 5 Sb py 14 -0.425740 5 Sb py + 20 -0.312321 5 Sb py 11 0.193236 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.504632D-01 Symmetry=ag + MO Center= 2.5D-09, 2.5D-09, 2.5D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.998285 5 Sb s 5 -1.874565 5 Sb s + 34 -1.234266 5 Sb dxx 37 -1.234364 5 Sb dyy + 39 -1.234169 5 Sb dzz 28 -0.516663 5 Sb dxx + 31 -0.516633 5 Sb dyy 33 -0.516694 5 Sb dzz + 4 -0.460295 5 Sb s 3 -0.348786 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.803097D-01 Symmetry=b1u + MO Center= -1.5D-20, -1.5D-20, -2.5D-09, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.334451 5 Sb pz 18 1.236473 5 Sb pz + 15 -0.424301 5 Sb pz 12 0.184758 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.803559D-01 Symmetry=b3u + MO Center= -2.5D-09, -1.5D-20, -1.5D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.334469 5 Sb px 16 1.236427 5 Sb px + 13 -0.424277 5 Sb px 10 0.184747 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.804020D-01 Symmetry=b2u + MO Center= -1.5D-20, -2.5D-09, -1.5D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.334486 5 Sb py 17 1.236381 5 Sb py + 14 -0.424253 5 Sb py 11 0.184736 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.135716D-01 Symmetry=ag + MO Center= 1.3D-25, 3.7D-26, 2.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007396 5 Sb dzz 34 -0.737269 5 Sb dxx + 33 -0.322854 5 Sb dzz 37 -0.269732 5 Sb dyy + 28 0.236451 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.135741D-01 Symmetry=b2g + MO Center= -5.8D-35, -5.1D-37, -4.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806194 5 Sb dxz 30 -0.579029 5 Sb dxz + 24 0.195339 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.135869D-01 Symmetry=b3g + MO Center= 5.1D-37, -4.6D-35, 2.4D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806194 5 Sb dyz 32 -0.579028 5 Sb dyz + 26 0.195339 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.135998D-01 Symmetry=b1g + MO Center= 2.6D-35, -2.6D-36, -5.2D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806194 5 Sb dxy 29 -0.579027 5 Sb dxy + 23 0.195338 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.136023D-01 Symmetry=ag + MO Center= 5.4D-26, 3.4D-26, -2.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007151 5 Sb dyy 34 -0.737482 5 Sb dxx + 31 -0.322968 5 Sb dyy 39 -0.270064 5 Sb dzz + 28 0.236323 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.878991D-01 Symmetry=ag + MO Center= 2.5D-24, -8.5D-25, 5.6D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.778859 5 Sb s 34 -2.595258 5 Sb dxx + 37 -2.595276 5 Sb dyy 39 -2.595240 5 Sb dzz + 28 -0.988581 5 Sb dxx 31 -0.988575 5 Sb dyy + 33 -0.988587 5 Sb dzz 5 0.685044 5 Sb s + 4 -0.421999 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.212433 -15.650314 -5.562119 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.211910 -15.649884 -5.562025 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.212957 -15.650744 -5.562213 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 27 28 b2g -0.178 0.084 7.130 + 2 1 26 28 b3g -0.178 0.084 7.130 + 3 1 25 28 b1g -0.178 0.084 7.131 + 4 2 24 25 b1g -0.349 -0.087 7.131 + 5 2 24 26 b3g -0.349 -0.087 7.132 + 6 2 24 27 b2g -0.349 -0.087 7.132 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 3.5 + 2 12 0 0.11E-01 0.28E-01 3.9 + 3 18 3 0.20E-03 0.11E-03 3.9 + 4 21 6 0.97E-05 0.13E-07 3.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6304.812196555416 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.250524221 a.u. 6.8171 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.44724 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03341 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05883 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22368 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05993 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20058 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20059 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92844 + ---------------------------------------------------------------------------- + Root 2 b3g 0.250541779 a.u. 6.8176 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X -0.44763 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03347 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05882 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.20058 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16381 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16375 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.20060 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92843 + ---------------------------------------------------------------------------- + Root 3 b2g 0.250559329 a.u. 6.8181 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.44802 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03353 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05880 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20059 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20060 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05996 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22377 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92842 + ---------------------------------------------------------------------------- + Root 4 b2g 0.261546854 a.u. 7.1171 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 1.02160 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18198 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99907 + ---------------------------------------------------------------------------- + Root 5 b3g 0.261564174 a.u. 7.1175 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X -1.02199 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18213 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99907 + ---------------------------------------------------------------------------- + Root 6 b1g 0.261581501 a.u. 7.1180 eV + = 3.7520 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 1.02238 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18228 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99907 + + Target root = 1 + Target symmetry = none + Ground state energy = -6304.812196555416 + Excitation energy = 0.250524221256 + Excited state energy = -6304.561672334161 + + + Task times cpu: 20.1s wall: 20.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 21.9 + Time prior to 1st pass: 21.9 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572756 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.7019677330 -6.31D+03 1.56D-02 8.15D-01 24.4 + 8.34D-03 8.18D-01 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6312.7155100108 -1.35D-02 7.46D-03 3.02D-03 25.0 + 4.89D-03 1.47D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6312.7169094494 -1.40D-03 2.65D-03 1.50D-03 25.7 + 1.78D-03 9.99D-04 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6312.7178424047 -9.33D-04 1.64D-04 2.61D-06 26.3 + 1.04D-04 1.23D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6312.7178448663 -2.46D-06 7.64D-06 5.53D-09 27.0 + 5.70D-06 1.74D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6312.7178448716 -5.25D-09 1.81D-07 4.08D-11 27.6 + 1.52D-07 3.18D-11 + + + Total DFT energy = -6312.717844871579 + One electron energy = -8691.095194800337 + Coulomb energy = 2541.952941682217 + Exchange-Corr. energy = -163.575591753460 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000694503 + + Total iterative time = 5.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.922465D+01 Symmetry=ag + MO Center= -1.2D-27, 1.6D-27, -4.3D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958785 5 Sb dyy 22 -0.701912 5 Sb dxx + 27 -0.256872 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.029628D+00 Symmetry=ag + MO Center= 2.5D-11, 2.5D-11, 2.5D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.197829 5 Sb s 3 0.695386 5 Sb s + 2 -0.265664 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.621613D+00 Symmetry=b1u + MO Center= -2.1D-21, -2.1D-21, -2.3D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170125 5 Sb pz 12 -0.694261 5 Sb pz + 9 -0.203474 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.621612D+00 Symmetry=b3u + MO Center= -2.3D-11, -2.1D-21, -2.1D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170125 5 Sb px 10 -0.694261 5 Sb px + 7 -0.203474 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.621610D+00 Symmetry=b2u + MO Center= -2.1D-21, -2.3D-11, -2.1D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170125 5 Sb py 11 -0.694261 5 Sb py + 8 -0.203474 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.262158D+00 Symmetry=ag + MO Center= -2.1D-25, -7.9D-26, 2.9D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023895 5 Sb dzz 28 -0.749388 5 Sb dxx + 27 -0.378226 5 Sb dzz 22 0.276823 5 Sb dxx + 31 -0.274506 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.262158D+00 Symmetry=b2g + MO Center= -8.0D-22, 1.3D-32, -8.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.835917 5 Sb dxz 24 -0.678186 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.262157D+00 Symmetry=b3g + MO Center= 1.3D-32, -8.0D-22, -8.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.835918 5 Sb dyz 26 -0.678186 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.262155D+00 Symmetry=b1g + MO Center= -8.0D-22, -8.0D-22, 1.3D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.835918 5 Sb dxy 23 -0.678187 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.262155D+00 Symmetry=ag + MO Center= 1.9D-25, -2.6D-25, 6.9D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023805 5 Sb dyy 28 -0.749633 5 Sb dxx + 25 -0.378193 5 Sb dyy 22 0.276914 5 Sb dxx + 33 -0.274174 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.356768D-01 Symmetry=ag + MO Center= -4.2D-10, -4.2D-10, -4.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.661248 5 Sb s 4 0.517541 5 Sb s + 6 0.429637 5 Sb s 3 0.237459 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.816031D-01 Symmetry=b1u + MO Center= -8.2D-20, -8.2D-20, 4.2D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.861887 5 Sb pz 15 -0.436139 5 Sb pz + 21 -0.281401 5 Sb pz 12 0.197571 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.815865D-01 Symmetry=b3u + MO Center= 4.2D-10, -8.2D-20, -8.2D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.861951 5 Sb px 13 -0.436161 5 Sb px + 19 -0.281331 5 Sb px 10 0.197581 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.815698D-01 Symmetry=b2u + MO Center= -8.2D-20, 4.2D-10, -8.2D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.862014 5 Sb py 14 -0.436182 5 Sb py + 20 -0.281261 5 Sb py 11 0.197590 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.280733D-02 Symmetry=ag + MO Center= 7.8D-25, 3.0D-25, 4.5D-25, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.913139 5 Sb s 5 -1.915871 5 Sb s + 34 -1.195469 5 Sb dxx 37 -1.195601 5 Sb dyy + 39 -1.195338 5 Sb dzz 28 -0.474507 5 Sb dxx + 31 -0.474464 5 Sb dyy 33 -0.474550 5 Sb dzz + 4 -0.405990 5 Sb s 3 -0.345690 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.204735D-01 Symmetry=b1u + MO Center= 6.6D-21, 6.6D-21, 2.4D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341347 5 Sb pz 18 1.216793 5 Sb pz + 15 -0.414537 5 Sb pz 12 0.180084 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.205212D-01 Symmetry=b3u + MO Center= 2.4D-12, 6.6D-21, 6.6D-21, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341362 5 Sb px 16 1.216748 5 Sb px + 13 -0.414514 5 Sb px 10 0.180074 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.205689D-01 Symmetry=b2u + MO Center= 6.6D-21, 2.4D-12, 6.6D-21, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341377 5 Sb py 17 1.216703 5 Sb py + 14 -0.414492 5 Sb py 11 0.180064 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.089786D-01 Symmetry=ag + MO Center= 2.1D-26, -1.4D-26, -3.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007241 5 Sb dzz 34 -0.737135 5 Sb dxx + 33 -0.331182 5 Sb dzz 37 -0.269648 5 Sb dyy + 28 0.242568 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.089809D-01 Symmetry=b2g + MO Center= 7.6D-36, 3.2D-38, -1.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805887 5 Sb dxz 30 -0.593982 5 Sb dxz + 24 0.200536 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.089925D-01 Symmetry=b3g + MO Center= -2.5D-36, -3.5D-35, -1.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805887 5 Sb dyz 32 -0.593981 5 Sb dyz + 26 0.200535 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.090042D-01 Symmetry=b1g + MO Center= -8.1D-36, 5.5D-36, -2.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805887 5 Sb dxy 29 -0.593980 5 Sb dxy + 23 0.200535 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.090065D-01 Symmetry=ag + MO Center= -9.6D-27, -5.1D-27, -1.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006964 5 Sb dyy 34 -0.737365 5 Sb dxx + 31 -0.331317 5 Sb dyy 39 -0.270056 5 Sb dzz + 28 0.242415 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.141001D-01 Symmetry=ag + MO Center= 6.1D-25, 3.4D-25, 3.6D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.857423 5 Sb s 34 -2.617128 5 Sb dxx + 37 -2.617141 5 Sb dyy 39 -2.617114 5 Sb dzz + 28 -1.018724 5 Sb dxx 31 -1.018719 5 Sb dyy + 33 -1.018728 5 Sb dzz 5 0.703030 5 Sb s + 4 -0.457477 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.922248D+01 Symmetry=ag + MO Center= -9.9D-28, 1.5D-27, -3.8D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958803 5 Sb dyy 22 -0.701925 5 Sb dxx + 27 -0.256879 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.024295D+00 Symmetry=ag + MO Center= 2.1D-11, 2.1D-11, 2.1D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192252 5 Sb s 3 0.694993 5 Sb s + 2 -0.265691 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.615747D+00 Symmetry=b1u + MO Center= -1.9D-21, -1.9D-21, -1.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171339 5 Sb pz 12 -0.694762 5 Sb pz + 9 -0.203605 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.615745D+00 Symmetry=b3u + MO Center= -1.9D-11, -1.9D-21, -1.9D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171340 5 Sb px 10 -0.694762 5 Sb px + 7 -0.203605 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.615743D+00 Symmetry=b2u + MO Center= -1.9D-21, -1.9D-11, -1.9D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171340 5 Sb py 11 -0.694762 5 Sb py + 8 -0.203605 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.250417D+00 Symmetry=ag + MO Center= -1.7D-25, -6.3D-26, 2.4D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027191 5 Sb dzz 28 -0.751845 5 Sb dxx + 27 -0.379293 5 Sb dzz 22 0.277621 5 Sb dxx + 31 -0.275346 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.250417D+00 Symmetry=b2g + MO Center= -8.1D-22, 1.3D-32, -8.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841852 5 Sb dxz 24 -0.680109 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.250415D+00 Symmetry=b3g + MO Center= 1.3D-32, -8.1D-22, -8.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841852 5 Sb dyz 26 -0.680109 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.250413D+00 Symmetry=b1g + MO Center= -8.0D-22, -8.0D-22, 1.3D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841852 5 Sb dxy 23 -0.680109 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.250413D+00 Symmetry=ag + MO Center= 1.6D-25, -2.2D-25, 5.7D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027128 5 Sb dyy 28 -0.752021 5 Sb dxx + 25 -0.379270 5 Sb dyy 22 0.277686 5 Sb dxx + 33 -0.275107 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.506518D-01 Symmetry=ag + MO Center= 3.3D-27, 1.4D-27, 1.8D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658452 5 Sb s 4 0.574749 5 Sb s + 6 0.516533 5 Sb s 3 0.244665 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.101283D-02 Symmetry=b1u + MO Center= -7.7D-22, -7.7D-22, -5.1D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.813553 5 Sb pz 15 -0.417570 5 Sb pz + 21 -0.333734 5 Sb pz 12 0.189164 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.099298D-02 Symmetry=b3u + MO Center= -5.2D-13, -7.8D-22, -7.8D-22, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.813626 5 Sb px 13 -0.417594 5 Sb px + 19 -0.333658 5 Sb px 10 0.189174 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.097314D-02 Symmetry=b2u + MO Center= -7.8D-22, -5.2D-13, -7.8D-22, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.813698 5 Sb py 14 -0.417619 5 Sb py + 20 -0.333581 5 Sb py 11 0.189185 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.403515D-01 Symmetry=ag + MO Center= 4.7D-10, 4.7D-10, -1.7D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.031187 5 Sb s 5 -1.871424 5 Sb s + 34 -1.250369 5 Sb dxx 37 -1.250462 5 Sb dyy + 39 -1.250275 5 Sb dzz 28 -0.525422 5 Sb dxx + 31 -0.525393 5 Sb dyy 33 -0.525451 5 Sb dzz + 4 -0.470007 5 Sb s 3 -0.348428 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.709338D-01 Symmetry=b1u + MO Center= 4.9D-21, 4.9D-21, 1.7D-10, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.329292 5 Sb pz 18 1.249620 5 Sb pz + 15 -0.429948 5 Sb pz 12 0.186870 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.709797D-01 Symmetry=b3u + MO Center= -4.7D-10, -1.3D-20, -1.3D-20, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.329311 5 Sb px 16 1.249573 5 Sb px + 13 -0.429923 5 Sb px 10 0.186859 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.710256D-01 Symmetry=b2u + MO Center= -1.3D-20, -4.7D-10, -1.3D-20, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.329331 5 Sb py 17 1.249526 5 Sb py + 14 -0.429899 5 Sb py 11 0.186847 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.091208D-01 Symmetry=ag + MO Center= 1.6D-26, 5.1D-27, -3.9D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007429 5 Sb dzz 34 -0.737291 5 Sb dxx + 33 -0.320788 5 Sb dzz 37 -0.269747 5 Sb dyy + 28 0.234936 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.091234D-01 Symmetry=b2g + MO Center= -3.1D-35, 1.1D-35, 1.3D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806253 5 Sb dxz 30 -0.575323 5 Sb dxz + 24 0.193620 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.091365D-01 Symmetry=b3g + MO Center= -1.8D-38, -3.2D-35, 6.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806253 5 Sb dyz 32 -0.575321 5 Sb dyz + 26 0.193620 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.091496D-01 Symmetry=b1g + MO Center= 7.5D-35, 1.4D-34, 1.1D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806253 5 Sb dxy 29 -0.575320 5 Sb dxy + 23 0.193619 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.091521D-01 Symmetry=ag + MO Center= -2.3D-26, 2.7D-26, 2.8D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007184 5 Sb dyy 34 -0.737508 5 Sb dxx + 31 -0.320900 5 Sb dyy 39 -0.270067 5 Sb dzz + 28 0.234812 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.827440D-01 Symmetry=ag + MO Center= -2.8D-24, -2.0D-24, 7.8D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.751332 5 Sb s 34 -2.588803 5 Sb dxx + 37 -2.588821 5 Sb dyy 39 -2.588784 5 Sb dzz + 28 -0.987654 5 Sb dxx 31 -0.987647 5 Sb dyy + 33 -0.987660 5 Sb dzz 5 0.698408 5 Sb s + 4 -0.423490 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.199462 -15.628853 -5.570609 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.198932 -15.628421 -5.570512 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.199992 -15.629285 -5.570707 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.351 -0.091 7.065 + 2 2 24 26 b3g -0.351 -0.091 7.066 + 3 2 24 27 b2g -0.351 -0.091 7.066 + 4 1 27 28 b2g -0.182 0.083 7.194 + 5 1 26 28 b3g -0.182 0.083 7.195 + 6 1 25 28 b1g -0.182 0.083 7.195 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 5.0 + 2 12 0 0.11E-01 0.23E-01 6.4 + 3 18 3 0.19E-03 0.92E-04 6.4 + 4 21 6 0.97E-05 0.11E-07 4.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6312.717844871579 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.246694468 a.u. 6.7129 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00002 Z 0.43870 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03165 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05775 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22506 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06030 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20181 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20182 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92768 + ---------------------------------------------------------------------------- + Root 2 b3g 0.246712572 a.u. 6.7134 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.43892 Y -0.00003 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03169 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05774 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20181 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16481 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16476 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20183 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92767 + ---------------------------------------------------------------------------- + Root 3 b2g 0.246730671 a.u. 6.7139 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.43915 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03172 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05773 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.20182 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.20183 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06033 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22514 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92766 + ---------------------------------------------------------------------------- + Root 4 b2g 0.262880995 a.u. 7.1534 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 1.02384 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18371 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99904 + ---------------------------------------------------------------------------- + Root 5 b3g 0.262898270 a.u. 7.1538 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X -1.02416 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18384 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99903 + ---------------------------------------------------------------------------- + Root 6 b1g 0.262915550 a.u. 7.1543 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z -1.02448 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18396 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99903 + + Target root = 1 + Target symmetry = none + Ground state energy = -6312.717844871579 + Excitation energy = 0.246694467563 + Excited state energy = -6312.471150404016 + + + Task times cpu: 30.6s wall: 30.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 52.6 + Time prior to 1st pass: 52.6 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572756 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6311.4142505975 -6.31D+03 1.58D-02 6.51D-01 55.3 + 7.38D-03 6.47D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6311.4273070377 -1.31D-02 4.51D-03 2.33D-03 56.2 + 3.37D-03 1.12D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6311.4324124817 -5.11D-03 8.76D-04 4.33D-04 57.1 + 2.44D-03 5.07D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6311.4326557973 -2.43D-04 4.36D-04 1.69D-05 58.0 + 1.45D-03 2.18D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6311.4326796763 -2.39D-05 1.06D-04 6.11D-07 59.0 + 1.98D-04 3.42D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6311.4326794848 1.92D-07 3.59D-05 6.61D-08 60.0 + 8.68D-05 5.78D-08 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6311.4326798570 -3.72D-07 3.97D-06 9.17D-10 60.9 + 9.65D-06 7.99D-10 + + + Total DFT energy = -6311.432679856983 + One electron energy = -8691.308977741566 + Coulomb energy = 2542.179776692124 + Exchange-Corr. energy = -162.303478807540 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000688801 + + Total iterative time = 8.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.953040D+01 Symmetry=ag + MO Center= -5.9D-28, 8.2D-28, -1.9D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959099 5 Sb dyy 22 -0.702141 5 Sb dxx + 27 -0.256958 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.232405D+00 Symmetry=ag + MO Center= 2.6D-11, 2.6D-11, 2.6D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190289 5 Sb s 3 0.697208 5 Sb s + 2 -0.264214 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.783329D+00 Symmetry=b1u + MO Center= -1.5D-21, -1.5D-21, -2.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170293 5 Sb pz 12 -0.693460 5 Sb pz + 9 -0.203175 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.783327D+00 Symmetry=b3u + MO Center= -2.5D-11, -1.5D-21, -1.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170293 5 Sb px 10 -0.693460 5 Sb px + 7 -0.203175 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.783326D+00 Symmetry=b2u + MO Center= -1.5D-21, -2.5D-11, -1.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170293 5 Sb py 11 -0.693460 5 Sb py + 8 -0.203175 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.344944D+00 Symmetry=ag + MO Center= -9.4D-26, -3.3D-26, 1.3D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024406 5 Sb dzz 28 -0.749803 5 Sb dxx + 27 -0.377656 5 Sb dzz 22 0.276422 5 Sb dxx + 31 -0.274602 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.344944D+00 Symmetry=b2g + MO Center= -4.1D-22, 5.3D-33, -4.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.836856 5 Sb dxz 24 -0.677173 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.344942D+00 Symmetry=b3g + MO Center= 5.3D-33, -4.1D-22, -4.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.836856 5 Sb dyz 26 -0.677173 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.344941D+00 Symmetry=b1g + MO Center= -4.0D-22, -4.0D-22, 5.4D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836856 5 Sb dxy 23 -0.677173 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.344941D+00 Symmetry=ag + MO Center= 8.3D-26, -1.1D-25, 3.0D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.024340 5 Sb dyy 28 -0.749984 5 Sb dxx + 25 -0.377632 5 Sb dyy 22 0.276488 5 Sb dxx + 33 -0.274358 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.833958D-01 Symmetry=ag + MO Center= -8.0D-10, -8.0D-10, -8.1D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.655204 5 Sb s 4 0.491281 5 Sb s + 6 0.427394 5 Sb s 3 0.233159 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.090644D-01 Symmetry=b1u + MO Center= -1.6D-19, -1.6D-19, 8.1D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.869347 5 Sb pz 15 -0.438575 5 Sb pz + 21 -0.273156 5 Sb pz 12 0.198317 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.090487D-01 Symmetry=b3u + MO Center= 8.0D-10, -1.6D-19, -1.6D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.869407 5 Sb px 13 -0.438595 5 Sb px + 19 -0.273089 5 Sb px 10 0.198326 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.090329D-01 Symmetry=b2u + MO Center= -1.6D-19, 8.0D-10, -1.6D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.869467 5 Sb py 14 -0.438615 5 Sb py + 20 -0.273022 5 Sb py 11 0.198335 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.099640D-01 Symmetry=ag + MO Center= -2.9D-09, -2.9D-09, -4.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.986901 5 Sb s 5 -1.913787 5 Sb s + 34 -1.229608 5 Sb dxx 37 -1.229741 5 Sb dyy + 39 -1.229475 5 Sb dzz 28 -0.484433 5 Sb dxx + 31 -0.484390 5 Sb dyy 33 -0.484476 5 Sb dzz + 4 -0.408618 5 Sb s 3 -0.346607 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.444438D-01 Symmetry=b1u + MO Center= 3.0D-19, 3.0D-19, 4.1D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.343051 5 Sb pz 18 1.211478 5 Sb pz + 15 -0.411590 5 Sb pz 12 0.178450 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.444899D-01 Symmetry=b3u + MO Center= 2.9D-09, 2.2D-19, 2.2D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.343065 5 Sb px 16 1.211435 5 Sb px + 13 -0.411568 5 Sb px 10 0.178440 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.445361D-01 Symmetry=b2u + MO Center= 2.2D-19, 2.9D-09, 2.2D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.343078 5 Sb py 17 1.211392 5 Sb py + 14 -0.411546 5 Sb py 11 0.178430 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.369734D-01 Symmetry=ag + MO Center= 1.4D-25, -3.0D-27, -3.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007284 5 Sb dzz 34 -0.737160 5 Sb dxx + 33 -0.329609 5 Sb dzz 37 -0.269652 5 Sb dyy + 28 0.241420 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.369757D-01 Symmetry=b2g + MO Center= -1.8D-33, 4.7D-35, 4.6D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805956 5 Sb dxz 30 -0.591164 5 Sb dxz + 24 0.199123 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.369874D-01 Symmetry=b3g + MO Center= -4.4D-35, -2.0D-33, 8.3D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805956 5 Sb dyz 32 -0.591163 5 Sb dyz + 26 0.199122 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.369991D-01 Symmetry=b1g + MO Center= 5.7D-34, 6.4D-34, -4.1D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805956 5 Sb dxy 29 -0.591162 5 Sb dxy + 23 0.199122 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.370014D-01 Symmetry=ag + MO Center= 7.5D-26, -2.1D-25, 6.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006998 5 Sb dyy 34 -0.737397 5 Sb dxx + 31 -0.329748 5 Sb dyy 39 -0.270073 5 Sb dzz + 28 0.241262 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.564077D-01 Symmetry=ag + MO Center= -2.6D-24, -5.1D-24, 8.5D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.815295 5 Sb s 34 -2.613610 5 Sb dxx + 37 -2.613624 5 Sb dyy 39 -2.613596 5 Sb dzz + 28 -1.048205 5 Sb dxx 31 -1.048200 5 Sb dyy + 33 -1.048209 5 Sb dzz 5 0.764034 5 Sb s + 4 -0.511368 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.952804D+01 Symmetry=ag + MO Center= 7.4D-30, -1.8D-29, 6.0D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959118 5 Sb dyy 22 -0.702155 5 Sb dxx + 27 -0.256962 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.226099D+00 Symmetry=ag + MO Center= 2.1D-11, 2.1D-11, 2.1D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.181288 5 Sb s 3 0.696479 5 Sb s + 2 -0.264138 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.776078D+00 Symmetry=b1u + MO Center= -7.9D-22, -7.9D-22, -2.1D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171325 5 Sb pz 12 -0.693906 5 Sb pz + 9 -0.203297 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.776077D+00 Symmetry=b3u + MO Center= -2.1D-11, -7.9D-22, -7.9D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171325 5 Sb px 10 -0.693906 5 Sb px + 7 -0.203297 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.776075D+00 Symmetry=b2u + MO Center= -7.9D-22, -2.1D-11, -7.9D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171325 5 Sb py 11 -0.693907 5 Sb py + 8 -0.203297 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.333307D+00 Symmetry=ag + MO Center= 1.2D-26, 4.8D-27, -1.4D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028422 5 Sb dzz 28 -0.752770 5 Sb dxx + 27 -0.378964 5 Sb dzz 22 0.277389 5 Sb dxx + 31 -0.275652 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.333307D+00 Symmetry=b2g + MO Center= 5.3D-23, -5.5D-34, 5.3D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.844072 5 Sb dxz 24 -0.679524 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.333305D+00 Symmetry=b3g + MO Center= -5.5D-34, 5.3D-23, 5.3D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.844072 5 Sb dyz 26 -0.679524 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.333303D+00 Symmetry=b1g + MO Center= 5.3D-23, 5.3D-23, -5.5D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844072 5 Sb dxy 23 -0.679524 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.333303D+00 Symmetry=ag + MO Center= -8.3D-27, 9.0D-27, -2.5D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028373 5 Sb dyy 28 -0.752908 5 Sb dxx + 25 -0.378946 5 Sb dyy 22 0.277440 5 Sb dxx + 33 -0.275464 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.633299D-01 Symmetry=ag + MO Center= -8.5D-10, -8.5D-10, -8.5D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.632699 5 Sb s 6 0.576935 5 Sb s + 4 0.558012 5 Sb s 3 0.238724 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-5.941153D-02 Symmetry=b1u + MO Center= -1.9D-19, -1.9D-19, 8.0D-10, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.719821 5 Sb pz 21 -0.430222 5 Sb pz + 15 -0.385025 5 Sb pz 12 0.174752 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-5.938934D-02 Symmetry=b3u + MO Center= 8.0D-10, -1.9D-19, -1.9D-19, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.719906 5 Sb px 19 -0.430138 5 Sb px + 13 -0.385054 5 Sb px 10 0.174765 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-5.936715D-02 Symmetry=b2u + MO Center= -1.9D-19, 8.0D-10, -1.9D-19, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.719990 5 Sb py 20 -0.430053 5 Sb py + 14 -0.385084 5 Sb py 11 0.174778 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.487459D-01 Symmetry=ag + MO Center= -3.1D-09, -3.1D-09, -3.2D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.160941 5 Sb s 5 -1.868512 5 Sb s + 34 -1.311757 5 Sb dxx 37 -1.311830 5 Sb dyy + 39 -1.311685 5 Sb dzz 28 -0.543599 5 Sb dxx + 31 -0.543577 5 Sb dyy 33 -0.543622 5 Sb dzz + 4 -0.477555 5 Sb s 3 -0.350774 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.932147D-01 Symmetry=b1u + MO Center= 8.0D-20, 8.0D-20, 3.2D-09, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.305867 5 Sb pz 21 1.301271 5 Sb pz + 15 -0.459451 5 Sb pz 12 0.199975 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.932581D-01 Symmetry=b3u + MO Center= 3.1D-09, 7.9D-20, 7.9D-20, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.305820 5 Sb px 19 1.301299 5 Sb px + 13 -0.459426 5 Sb px 10 0.199964 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.933016D-01 Symmetry=b2u + MO Center= 7.9D-20, 3.1D-09, 7.9D-20, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.305773 5 Sb py 20 1.301327 5 Sb py + 14 -0.459401 5 Sb py 11 0.199952 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.481494D-01 Symmetry=ag + MO Center= 1.2D-26, 3.4D-26, -1.6D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007463 5 Sb dzz 34 -0.737341 5 Sb dxx + 33 -0.316858 5 Sb dzz 37 -0.269787 5 Sb dyy + 28 0.232043 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.481519D-01 Symmetry=b2g + MO Center= -1.1D-34, 2.8D-35, 5.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806344 5 Sb dxz 30 -0.568261 5 Sb dxz + 24 0.190644 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.481647D-01 Symmetry=b3g + MO Center= 1.3D-36, 3.4D-35, -7.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806344 5 Sb dyz 32 -0.568259 5 Sb dyz + 26 0.190644 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.481775D-01 Symmetry=b1g + MO Center= -5.7D-34, 4.4D-34, -1.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806344 5 Sb dxy 29 -0.568258 5 Sb dxy + 23 0.190643 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.481800D-01 Symmetry=ag + MO Center= 6.8D-26, -4.5D-26, -1.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007251 5 Sb dyy 34 -0.737533 5 Sb dxx + 31 -0.316953 5 Sb dyy 39 -0.270054 5 Sb dzz + 28 0.231939 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.235436D-01 Symmetry=ag + MO Center= -1.5D-24, -2.4D-24, -3.9D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.650653 5 Sb s 34 -2.571785 5 Sb dxx + 37 -2.571803 5 Sb dyy 39 -2.571767 5 Sb dzz + 28 -1.014947 5 Sb dxx 31 -1.014941 5 Sb dyy + 33 -1.014953 5 Sb dzz 5 0.781297 5 Sb s + 4 -0.480908 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.993 0.993 0.993 1.000 0.993 0.993 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.993 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7517 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.161994 -15.551508 -5.610486 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.161483 -15.551098 -5.610385 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.162505 -15.551918 -5.610587 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.363 -0.059 8.270 + 2 2 24 26 b3g -0.363 -0.059 8.271 + 3 2 24 27 b2g -0.363 -0.059 8.271 + 4 1 27 28 b2g -0.209 0.110 8.680 + 5 1 26 28 b3g -0.209 0.110 8.681 + 6 1 25 28 b1g -0.209 0.110 8.681 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.88E-01 0.10+100 9.1 + 2 12 0 0.20E-01 0.35E-01 11.1 + 3 18 3 0.70E-03 0.78E-03 11.2 + 4 21 6 0.64E-04 0.19E-06 8.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6311.432679856983 a.u. + = 3.7517 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.234959044 a.u. 6.3936 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.49392 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03821 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05331 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.21947 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05881 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19680 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19681 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92938 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.06402 + ---------------------------------------------------------------------------- + Root 2 b3g 0.234977723 a.u. 6.3941 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.49397 Y 0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03822 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05330 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19680 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16072 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16066 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19682 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92938 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.06402 + ---------------------------------------------------------------------------- + Root 3 b2g 0.234996399 a.u. 6.3946 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.49401 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03823 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05330 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.19680 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.19681 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05883 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.21954 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92937 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.06402 + ---------------------------------------------------------------------------- + Root 4 b2g 0.274302948 a.u. 7.4642 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -1.01961 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19011 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99873 + ---------------------------------------------------------------------------- + Root 5 b3g 0.274319398 a.u. 7.4646 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 1.01986 Y -0.00003 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19022 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99873 + ---------------------------------------------------------------------------- + Root 6 b1g 0.274335852 a.u. 7.4651 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.00002 Z -1.02011 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19032 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99872 + + Target root = 1 + Target symmetry = none + Ground state energy = -6311.432679856983 + Excitation energy = 0.234959043937 + Excited state energy = -6311.197720813047 + + + Task times cpu: 50.8s wall: 51.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 103.4 + Time prior to 1st pass: 103.4 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572756 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6311.3679998443 -6.31D+03 1.54D-02 5.72D-01 106.1 + 7.02D-03 5.68D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6311.3805716413 -1.26D-02 4.20D-03 2.10D-03 107.0 + 3.15D-03 9.97D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6311.3855264091 -4.95D-03 8.63D-04 3.82D-04 107.9 + 2.48D-03 4.60D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6311.3857601935 -2.34D-04 4.22D-04 1.67D-05 108.8 + 1.42D-03 2.17D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6311.3857838996 -2.37D-05 9.14D-05 4.84D-07 109.8 + 1.64D-04 2.55D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6311.3857836649 2.35D-07 3.31D-05 5.54D-08 110.7 + 8.06D-05 4.89D-08 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6311.3857839956 -3.31D-07 4.10D-06 9.79D-10 111.7 + 9.91D-06 8.34D-10 + + + Total DFT energy = -6311.385783995576 + One electron energy = -8691.175873541259 + Coulomb energy = 2542.043875638985 + Exchange-Corr. energy = -162.253786093303 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000689958 + + Total iterative time = 8.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.954596D+01 Symmetry=ag + MO Center= -6.5D-28, 8.6D-28, -2.4D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959091 5 Sb dyy 22 -0.702135 5 Sb dxx + 27 -0.256956 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.247193D+00 Symmetry=ag + MO Center= 2.6D-11, 2.6D-11, 2.6D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188823 5 Sb s 3 0.697224 5 Sb s + 2 -0.264067 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.794575D+00 Symmetry=b1u + MO Center= -1.5D-21, -1.5D-21, -2.4D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170225 5 Sb pz 12 -0.693397 5 Sb pz + 9 -0.203156 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.794574D+00 Symmetry=b3u + MO Center= -2.4D-11, -1.5D-21, -1.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170225 5 Sb px 10 -0.693397 5 Sb px + 7 -0.203156 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.794572D+00 Symmetry=b2u + MO Center= -1.5D-21, -2.4D-11, -1.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170225 5 Sb py 11 -0.693397 5 Sb py + 8 -0.203156 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.349898D+00 Symmetry=ag + MO Center= -9.8D-26, -3.7D-26, 1.4D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024358 5 Sb dzz 28 -0.749764 5 Sb dxx + 27 -0.377660 5 Sb dzz 22 0.276423 5 Sb dxx + 31 -0.274593 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.349898D+00 Symmetry=b2g + MO Center= -4.4D-22, 5.8D-33, -4.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.836768 5 Sb dxz 24 -0.677179 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.349897D+00 Symmetry=b3g + MO Center= 5.8D-33, -4.4D-22, -4.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.836768 5 Sb dyz 26 -0.677180 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.349895D+00 Symmetry=b1g + MO Center= -4.3D-22, -4.3D-22, 5.8D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836768 5 Sb dxy 23 -0.677180 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.349895D+00 Symmetry=ag + MO Center= 8.8D-26, -1.2D-25, 3.2D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.024290 5 Sb dyy 28 -0.749951 5 Sb dxx + 25 -0.377635 5 Sb dyy 22 0.276492 5 Sb dxx + 33 -0.274341 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.867992D-01 Symmetry=ag + MO Center= -8.0D-10, -8.0D-10, -8.0D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.654510 5 Sb s 4 0.487817 5 Sb s + 6 0.431445 5 Sb s 3 0.232595 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.109703D-01 Symmetry=b1u + MO Center= -1.6D-19, -1.6D-19, 8.0D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.867691 5 Sb pz 15 -0.438125 5 Sb pz + 21 -0.274990 5 Sb pz 12 0.198124 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.109546D-01 Symmetry=b3u + MO Center= 8.0D-10, -1.6D-19, -1.6D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.867752 5 Sb px 13 -0.438145 5 Sb px + 19 -0.274923 5 Sb px 10 0.198133 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.109389D-01 Symmetry=b2u + MO Center= -1.6D-19, 8.0D-10, -1.6D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.867812 5 Sb py 14 -0.438166 5 Sb py + 20 -0.274856 5 Sb py 11 0.198141 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.110537D-01 Symmetry=ag + MO Center= -2.9D-09, -2.9D-09, -4.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.999472 5 Sb s 5 -1.913090 5 Sb s + 34 -1.235442 5 Sb dxx 37 -1.235572 5 Sb dyy + 39 -1.235311 5 Sb dzz 28 -0.486356 5 Sb dxx + 31 -0.486313 5 Sb dyy 33 -0.486399 5 Sb dzz + 4 -0.409498 5 Sb s 3 -0.346752 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.456065D-01 Symmetry=b1u + MO Center= 2.9D-19, 2.9D-19, 4.1D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.342677 5 Sb pz 18 1.212665 5 Sb pz + 15 -0.412265 5 Sb pz 12 0.178751 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.456525D-01 Symmetry=b3u + MO Center= 2.9D-09, 2.1D-19, 2.1D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.342691 5 Sb px 16 1.212622 5 Sb px + 13 -0.412243 5 Sb px 10 0.178741 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.456985D-01 Symmetry=b2u + MO Center= 2.1D-19, 2.9D-09, 2.1D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.342704 5 Sb py 17 1.212578 5 Sb py + 14 -0.412221 5 Sb py 11 0.178731 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.397795D-01 Symmetry=ag + MO Center= -1.4D-25, -4.5D-28, 7.4D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007279 5 Sb dzz 34 -0.737158 5 Sb dxx + 33 -0.329761 5 Sb dzz 37 -0.269653 5 Sb dyy + 28 0.241530 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.397818D-01 Symmetry=b2g + MO Center= -6.4D-34, 4.4D-35, -5.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805949 5 Sb dxz 30 -0.591436 5 Sb dxz + 24 0.199229 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.397935D-01 Symmetry=b3g + MO Center= 4.1D-35, -1.1D-33, -4.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805949 5 Sb dyz 32 -0.591435 5 Sb dyz + 26 0.199229 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.398052D-01 Symmetry=b1g + MO Center= -4.0D-34, -4.8D-34, -4.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805949 5 Sb dxy 29 -0.591434 5 Sb dxy + 23 0.199229 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.398075D-01 Symmetry=ag + MO Center= -1.1D-25, 3.7D-25, -1.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006995 5 Sb dyy 34 -0.737393 5 Sb dxx + 31 -0.329899 5 Sb dyy 39 -0.270070 5 Sb dzz + 28 0.241374 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.599389D-01 Symmetry=ag + MO Center= -8.1D-24, -2.0D-24, -3.6D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.806526 5 Sb s 34 -2.612288 5 Sb dxx + 37 -2.612302 5 Sb dyy 39 -2.612274 5 Sb dzz + 28 -1.051243 5 Sb dxx 31 -1.051238 5 Sb dyy + 33 -1.051247 5 Sb dzz 5 0.772112 5 Sb s + 4 -0.517468 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.954360D+01 Symmetry=ag + MO Center= -6.9D-28, 9.6D-28, -2.6D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959109 5 Sb dyy 22 -0.702149 5 Sb dxx + 27 -0.256960 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.240714D+00 Symmetry=ag + MO Center= 2.0D-11, 2.0D-11, 2.0D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.179764 5 Sb s 3 0.696478 5 Sb s + 2 -0.263986 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.787126D+00 Symmetry=b1u + MO Center= -1.4D-21, -1.4D-21, -1.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171222 5 Sb pz 12 -0.693830 5 Sb pz + 9 -0.203274 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.787124D+00 Symmetry=b3u + MO Center= -1.9D-11, -1.4D-21, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171222 5 Sb px 10 -0.693831 5 Sb px + 7 -0.203274 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.787122D+00 Symmetry=b2u + MO Center= -1.4D-21, -1.9D-11, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171222 5 Sb py 11 -0.693831 5 Sb py + 8 -0.203274 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.338289D+00 Symmetry=ag + MO Center= -9.1D-26, -3.4D-26, 1.2D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028367 5 Sb dzz 28 -0.752728 5 Sb dxx + 27 -0.378966 5 Sb dzz 22 0.277390 5 Sb dxx + 31 -0.275640 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.338289D+00 Symmetry=b2g + MO Center= -4.9D-22, 6.6D-33, -4.9D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843972 5 Sb dxz 24 -0.679527 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.338287D+00 Symmetry=b3g + MO Center= 6.6D-33, -4.9D-22, -4.9D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843973 5 Sb dyz 26 -0.679527 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.338285D+00 Symmetry=b1g + MO Center= -4.9D-22, -4.9D-22, 6.6D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843973 5 Sb dxy 23 -0.679527 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.338285D+00 Symmetry=ag + MO Center= 8.4D-26, -1.1D-25, 3.1D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028317 5 Sb dyy 28 -0.752869 5 Sb dxx + 25 -0.378947 5 Sb dyy 22 0.277442 5 Sb dxx + 33 -0.275447 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.659135D-01 Symmetry=ag + MO Center= -7.6D-10, -7.6D-10, -7.6D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.630918 5 Sb s 6 0.578668 5 Sb s + 4 0.554376 5 Sb s 3 0.237988 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-5.866548D-02 Symmetry=b1u + MO Center= -1.6D-19, -1.6D-19, 7.1D-10, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.714172 5 Sb pz 21 -0.435841 5 Sb pz + 15 -0.383185 5 Sb pz 12 0.173961 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-5.864319D-02 Symmetry=b3u + MO Center= 7.1D-10, -1.6D-19, -1.6D-19, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.714257 5 Sb px 19 -0.435756 5 Sb px + 13 -0.383215 5 Sb px 10 0.173974 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-5.862091D-02 Symmetry=b2u + MO Center= -1.6D-19, 7.1D-10, -1.6D-19, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.714343 5 Sb py 20 -0.435671 5 Sb py + 14 -0.383244 5 Sb py 11 0.173987 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.492267D-01 Symmetry=ag + MO Center= -2.7D-09, -2.7D-09, -2.7D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.163828 5 Sb s 5 -1.870417 5 Sb s + 34 -1.313201 5 Sb dxx 37 -1.313273 5 Sb dyy + 39 -1.313129 5 Sb dzz 28 -0.542437 5 Sb dxx + 31 -0.542415 5 Sb dyy 33 -0.542459 5 Sb dzz + 4 -0.475186 5 Sb s 3 -0.350823 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.946000D-01 Symmetry=b1u + MO Center= 6.3D-20, 6.3D-20, 2.8D-09, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.308965 5 Sb pz 21 1.299401 5 Sb pz + 15 -0.461253 5 Sb pz 12 0.200796 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.946433D-01 Symmetry=b3u + MO Center= 2.7D-09, 6.2D-20, 6.2D-20, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.308919 5 Sb px 19 1.299429 5 Sb px + 13 -0.461228 5 Sb px 10 0.200785 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.946866D-01 Symmetry=b2u + MO Center= 6.2D-20, 2.7D-09, 6.2D-20, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.308872 5 Sb py 20 1.299457 5 Sb py + 14 -0.461203 5 Sb py 11 0.200773 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.491465D-01 Symmetry=ag + MO Center= 5.6D-26, -1.8D-27, -1.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007461 5 Sb dzz 34 -0.737340 5 Sb dxx + 33 -0.317037 5 Sb dzz 37 -0.269787 5 Sb dyy + 28 0.232173 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.491489D-01 Symmetry=b2g + MO Center= 9.3D-35, -2.6D-35, 1.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806340 5 Sb dxz 30 -0.568580 5 Sb dxz + 24 0.190768 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.491617D-01 Symmetry=b3g + MO Center= -2.7D-35, 1.9D-34, 6.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806340 5 Sb dyz 32 -0.568579 5 Sb dyz + 26 0.190767 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.491744D-01 Symmetry=b1g + MO Center= 4.7D-34, 1.5D-34, 3.1D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806340 5 Sb dxy 29 -0.568578 5 Sb dxy + 23 0.190767 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.491769D-01 Symmetry=ag + MO Center= 1.6D-26, 1.1D-25, 2.3D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007250 5 Sb dyy 34 -0.737530 5 Sb dxx + 31 -0.317131 5 Sb dyy 39 -0.270053 5 Sb dzz + 28 0.232070 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.254019D-01 Symmetry=ag + MO Center= -1.4D-23, -1.0D-23, -1.8D-23, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.650036 5 Sb s 34 -2.572621 5 Sb dxx + 37 -2.572639 5 Sb dyy 39 -2.572603 5 Sb dzz + 28 -1.019795 5 Sb dxx 31 -1.019789 5 Sb dyy + 33 -1.019801 5 Sb dzz 5 0.788114 5 Sb s + 4 -0.489099 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.993 0.993 0.993 1.000 0.993 0.993 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.993 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7516 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.194431 -15.577830 -5.616601 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.193918 -15.577418 -5.616500 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.194944 -15.578241 -5.616703 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.366 -0.059 8.361 + 2 2 24 26 b3g -0.366 -0.059 8.361 + 3 2 24 27 b2g -0.366 -0.059 8.362 + 4 1 27 28 b2g -0.211 0.111 8.762 + 5 1 26 28 b3g -0.211 0.111 8.762 + 6 1 25 28 b1g -0.211 0.111 8.763 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.88E-01 0.10+100 9.1 + 2 12 0 0.21E-01 0.35E-01 10.9 + 3 18 3 0.77E-03 0.83E-03 11.3 + 4 21 6 0.77E-04 0.24E-06 9.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6311.385783995576 a.u. + = 3.7516 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.235139549 a.u. 6.3985 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.00002 Z -0.49707 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03873 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05339 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.21925 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05875 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19660 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19661 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92943 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.06531 + ---------------------------------------------------------------------------- + Root 2 b3g 0.235158259 a.u. 6.3990 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.49712 Y 0.00004 Z -0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03874 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05339 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19660 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16056 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16050 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19662 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92943 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.06531 + ---------------------------------------------------------------------------- + Root 3 b2g 0.235176966 a.u. 6.3995 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.49717 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03875 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05338 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19660 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19661 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05877 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.21932 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92942 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.06530 + ---------------------------------------------------------------------------- + Root 4 b2g 0.274307925 a.u. 7.4643 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 1.01998 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19025 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99868 + ---------------------------------------------------------------------------- + Root 5 b3g 0.274324426 a.u. 7.4648 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X -1.02023 Y 0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19036 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99867 + ---------------------------------------------------------------------------- + Root 6 b1g 0.274340930 a.u. 7.4652 eV + = 3.7557 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00001 Z 1.02048 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19046 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99867 + + Target root = 1 + Target symmetry = none + Ground state energy = -6311.385783995576 + Excitation energy = 0.235139549383 + Excited state energy = -6311.150644446193 + + + Task times cpu: 51.2s wall: 51.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + mPW91 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 154.5 + Time prior to 1st pass: 154.5 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572756 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.7634268629 -6.31D+03 1.56D-02 8.14D-01 157.0 + 8.09D-03 8.17D-01 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6312.7768015918 -1.34D-02 7.74D-03 3.10D-03 157.7 + 5.50D-03 1.51D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6312.7781670315 -1.37D-03 2.84D-03 1.65D-03 158.4 + 2.13D-03 1.08D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6312.7792349322 -1.07D-03 1.77D-04 2.88D-06 159.1 + 1.44D-04 1.36D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6312.7792378178 -2.89D-06 9.35D-06 8.94D-09 159.8 + 7.40D-06 3.01D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6312.7792378262 -8.45D-09 5.81D-08 3.75D-11 160.5 + 9.35D-08 2.91D-11 + + + Total DFT energy = -6312.779237826240 + One electron energy = -8691.055615478883 + Coulomb energy = 2541.912417606844 + Exchange-Corr. energy = -163.636039954202 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000695124 + + Total iterative time = 6.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.922632D+01 Symmetry=ag + MO Center= -9.0D-31, -1.3D-30, -4.7D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958783 5 Sb dyy 22 -0.701911 5 Sb dxx + 27 -0.256872 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.030390D+00 Symmetry=ag + MO Center= -9.0D-29, -9.0D-29, -8.9D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.198176 5 Sb s 3 0.695332 5 Sb s + 2 -0.265694 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.622454D+00 Symmetry=b1u + MO Center= -3.9D-24, -3.9D-24, 4.4D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170116 5 Sb pz 12 -0.694267 5 Sb pz + 9 -0.203475 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.622452D+00 Symmetry=b3u + MO Center= 4.4D-14, -3.9D-24, -3.9D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170117 5 Sb px 10 -0.694267 5 Sb px + 7 -0.203475 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.622451D+00 Symmetry=b2u + MO Center= -3.9D-24, 4.4D-14, -3.9D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170117 5 Sb py 11 -0.694267 5 Sb py + 8 -0.203475 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.263117D+00 Symmetry=ag + MO Center= -9.2D-28, -3.4D-28, 1.2D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023900 5 Sb dzz 28 -0.749391 5 Sb dxx + 27 -0.378231 5 Sb dzz 22 0.276827 5 Sb dxx + 31 -0.274507 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.263117D+00 Symmetry=b2g + MO Center= -3.6D-24, 2.8D-37, -3.6D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.835927 5 Sb dxz 24 -0.678195 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.263115D+00 Symmetry=b3g + MO Center= 2.8D-37, -3.6D-24, -3.6D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.835927 5 Sb dyz 26 -0.678195 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.263113D+00 Symmetry=b1g + MO Center= -3.6D-24, -3.6D-24, 2.8D-37, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.835928 5 Sb dxy 23 -0.678195 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.263113D+00 Symmetry=ag + MO Center= 8.5D-28, -1.1D-27, 3.0D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023810 5 Sb dyy 28 -0.749637 5 Sb dxx + 25 -0.378198 5 Sb dyy 22 0.276917 5 Sb dxx + 33 -0.274175 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.363650D-01 Symmetry=ag + MO Center= -3.8D-10, -3.8D-10, -3.9D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.662636 5 Sb s 4 0.517900 5 Sb s + 6 0.429069 5 Sb s 3 0.237689 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.820912D-01 Symmetry=b1u + MO Center= -7.2D-20, -7.2D-20, 3.8D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.861007 5 Sb pz 15 -0.435852 5 Sb pz + 21 -0.282371 5 Sb pz 12 0.197451 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.820745D-01 Symmetry=b3u + MO Center= 3.8D-10, -7.2D-20, -7.2D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.861070 5 Sb px 13 -0.435873 5 Sb px + 19 -0.282301 5 Sb px 10 0.197460 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.820578D-01 Symmetry=b2u + MO Center= -7.2D-20, 3.8D-10, -7.2D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.861134 5 Sb py 14 -0.435895 5 Sb py + 20 -0.282231 5 Sb py 11 0.197470 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.230904D-02 Symmetry=ag + MO Center= 1.6D-25, 7.1D-26, -1.1D-25, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.916980 5 Sb s 5 -1.914255 5 Sb s + 34 -1.197149 5 Sb dxx 37 -1.197280 5 Sb dyy + 39 -1.197017 5 Sb dzz 28 -0.476033 5 Sb dxx + 31 -0.475990 5 Sb dyy 33 -0.476076 5 Sb dzz + 4 -0.407665 5 Sb s 3 -0.345655 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.177217D-01 Symmetry=b1u + MO Center= 5.7D-21, 5.7D-21, 2.8D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.341144 5 Sb pz 18 1.217416 5 Sb pz + 15 -0.414862 5 Sb pz 12 0.180236 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.177687D-01 Symmetry=b3u + MO Center= 2.8D-12, 5.7D-21, 5.7D-21, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.341158 5 Sb px 16 1.217372 5 Sb px + 13 -0.414840 5 Sb px 10 0.180225 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.178157D-01 Symmetry=b2u + MO Center= 5.7D-21, 2.8D-12, 5.7D-21, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.341173 5 Sb py 17 1.217327 5 Sb py + 14 -0.414817 5 Sb py 11 0.180215 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.088328D-01 Symmetry=ag + MO Center= -1.6D-26, -6.9D-27, 1.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007242 5 Sb dzz 34 -0.737136 5 Sb dxx + 33 -0.331166 5 Sb dzz 37 -0.269648 5 Sb dyy + 28 0.242556 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.088351D-01 Symmetry=b2g + MO Center= 1.0D-35, -2.3D-36, 5.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805888 5 Sb dxz 30 -0.593952 5 Sb dxz + 24 0.200526 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.088468D-01 Symmetry=b3g + MO Center= -3.4D-38, 1.3D-35, -4.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805888 5 Sb dyz 32 -0.593951 5 Sb dyz + 26 0.200526 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.088584D-01 Symmetry=b1g + MO Center= -2.5D-35, 6.7D-37, -1.7D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805888 5 Sb dxy 29 -0.593950 5 Sb dxy + 23 0.200525 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.088608D-01 Symmetry=ag + MO Center= -5.7D-26, -1.6D-26, -1.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006964 5 Sb dyy 34 -0.737366 5 Sb dxx + 31 -0.331300 5 Sb dyy 39 -0.270057 5 Sb dzz + 28 0.242403 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.130579D-01 Symmetry=ag + MO Center= 6.1D-26, 1.3D-25, 2.1D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.854816 5 Sb s 34 -2.616574 5 Sb dxx + 37 -2.616588 5 Sb dyy 39 -2.616560 5 Sb dzz + 28 -1.018598 5 Sb dxx 31 -1.018593 5 Sb dyy + 33 -1.018603 5 Sb dzz 5 0.703796 5 Sb s + 4 -0.457697 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.922414D+01 Symmetry=ag + MO Center= -9.6D-28, 1.2D-27, -3.3D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958802 5 Sb dyy 22 -0.701924 5 Sb dxx + 27 -0.256878 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.025007D+00 Symmetry=ag + MO Center= -1.5D-27, -1.7D-27, -1.6D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192769 5 Sb s 3 0.694959 5 Sb s + 2 -0.265725 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.616519D+00 Symmetry=b1u + MO Center= -9.5D-22, -9.5D-22, 2.2D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171334 5 Sb pz 12 -0.694769 5 Sb pz + 9 -0.203607 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.616517D+00 Symmetry=b3u + MO Center= 2.2D-12, -9.5D-22, -9.5D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171334 5 Sb px 10 -0.694769 5 Sb px + 7 -0.203607 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.616515D+00 Symmetry=b2u + MO Center= -9.5D-22, 2.2D-12, -9.5D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171335 5 Sb py 11 -0.694769 5 Sb py + 8 -0.203607 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.251284D+00 Symmetry=ag + MO Center= -1.7D-25, -6.1D-26, 2.3D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027182 5 Sb dzz 28 -0.751839 5 Sb dxx + 27 -0.379293 5 Sb dzz 22 0.277621 5 Sb dxx + 31 -0.275344 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.251283D+00 Symmetry=b2g + MO Center= -7.8D-22, 2.7D-33, -7.8D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841836 5 Sb dxz 24 -0.680109 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.251281D+00 Symmetry=b3g + MO Center= 2.7D-33, -7.8D-22, -7.8D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841836 5 Sb dyz 26 -0.680109 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.251280D+00 Symmetry=b1g + MO Center= -7.8D-22, -7.8D-22, 2.7D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841837 5 Sb dxy 23 -0.680109 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.251279D+00 Symmetry=ag + MO Center= 1.5D-25, -2.0D-25, 5.5D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027119 5 Sb dyy 28 -0.752014 5 Sb dxx + 25 -0.379270 5 Sb dyy 22 0.277686 5 Sb dxx + 33 -0.275105 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.519615D-01 Symmetry=ag + MO Center= -1.1D-10, -1.1D-10, -1.1D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.652828 5 Sb s 4 0.571473 5 Sb s + 6 0.543725 5 Sb s 3 0.243286 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.380147D-02 Symmetry=b1u + MO Center= -1.6D-20, -1.6D-20, 1.0D-10, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.793842 5 Sb pz 15 -0.410781 5 Sb pz + 21 -0.354555 5 Sb pz 12 0.186216 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.378138D-02 Symmetry=b3u + MO Center= 1.0D-10, -1.6D-20, -1.6D-20, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.793918 5 Sb px 13 -0.410807 5 Sb px + 19 -0.354476 5 Sb px 10 0.186227 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.376129D-02 Symmetry=b2u + MO Center= -1.6D-20, 1.0D-10, -1.6D-20, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.793994 5 Sb py 14 -0.410833 5 Sb py + 20 -0.354396 5 Sb py 11 0.186239 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.279801D-01 Symmetry=ag + MO Center= 1.0D-09, 1.0D-09, 1.4D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.096234 5 Sb s 5 -1.861524 5 Sb s + 34 -1.281012 5 Sb dxx 37 -1.281097 5 Sb dyy + 39 -1.280927 5 Sb dzz 28 -0.541798 5 Sb dxx + 31 -0.541771 5 Sb dyy 33 -0.541824 5 Sb dzz + 4 -0.486207 5 Sb s 3 -0.349798 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.613089D-01 Symmetry=b1u + MO Center= -2.7D-20, -2.7D-20, -1.4D-09, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.323891 5 Sb pz 18 1.262234 5 Sb pz + 15 -0.436451 5 Sb pz 12 0.189820 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.613542D-01 Symmetry=b3u + MO Center= -1.0D-09, -2.0D-20, -2.0D-20, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.323912 5 Sb px 16 1.262187 5 Sb px + 13 -0.436426 5 Sb px 10 0.189809 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.613995D-01 Symmetry=b2u + MO Center= -2.0D-20, -1.0D-09, -2.0D-20, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.323934 5 Sb py 17 1.262139 5 Sb py + 14 -0.436401 5 Sb py 11 0.189798 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.078199D-01 Symmetry=ag + MO Center= 1.9D-26, 4.4D-27, -7.4D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007423 5 Sb dzz 34 -0.737296 5 Sb dxx + 33 -0.320818 5 Sb dzz 37 -0.269755 5 Sb dyy + 28 0.234953 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.078224D-01 Symmetry=b2g + MO Center= 9.4D-35, -8.7D-36, -6.9D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806252 5 Sb dxz 30 -0.575372 5 Sb dxz + 24 0.193640 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.078353D-01 Symmetry=b3g + MO Center= 2.7D-37, 9.9D-35, 1.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806252 5 Sb dyz 32 -0.575371 5 Sb dyz + 26 0.193640 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.078482D-01 Symmetry=b1g + MO Center= 1.1D-34, -1.0D-34, -9.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806252 5 Sb dxy 29 -0.575370 5 Sb dxy + 23 0.193639 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.078507D-01 Symmetry=ag + MO Center= -1.2D-26, 2.0D-26, -3.0D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007190 5 Sb dyy 34 -0.737503 5 Sb dxx + 31 -0.320925 5 Sb dyy 39 -0.270059 5 Sb dzz + 28 0.234835 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.767434D-01 Symmetry=ag + MO Center= 8.0D-25, -1.0D-24, -9.6D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.697274 5 Sb s 34 -2.576550 5 Sb dxx + 37 -2.576568 5 Sb dyy 39 -2.576531 5 Sb dzz + 28 -0.986911 5 Sb dxx 31 -0.986905 5 Sb dyy + 33 -0.986917 5 Sb dzz 5 0.722664 5 Sb s + 4 -0.428015 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.219264 -15.638495 -5.580769 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.218735 -15.638063 -5.580672 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.219793 -15.638926 -5.580866 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + mPW91 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.352 -0.094 7.025 + 2 2 24 26 b3g -0.352 -0.094 7.025 + 3 2 24 27 b2g -0.352 -0.094 7.026 + 4 1 27 28 b2g -0.182 0.082 7.194 + 5 1 26 28 b3g -0.182 0.082 7.194 + 6 1 25 28 b1g -0.182 0.082 7.195 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 5.3 + 2 12 0 0.12E-01 0.23E-01 6.8 + 3 18 3 0.17E-03 0.10E-03 6.8 + 4 21 6 0.85E-05 0.89E-08 5.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6312.779237826240 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.247901902 a.u. 6.7458 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00005 Y 0.00002 Z -0.43025 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03059 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05796 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22509 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06031 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.20184 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.20185 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92752 + ---------------------------------------------------------------------------- + Root 2 b3g 0.247920280 a.u. 6.7463 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.43047 Y -0.00005 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03063 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05795 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20184 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16484 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16478 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20186 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92751 + ---------------------------------------------------------------------------- + Root 3 b2g 0.247938654 a.u. 6.7468 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00005 Y 0.43068 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03066 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05793 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20185 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20186 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06034 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22518 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92751 + ---------------------------------------------------------------------------- + Root 4 b2g 0.263560909 a.u. 7.1719 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -1.02987 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18636 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99888 + ---------------------------------------------------------------------------- + Root 5 b3g 0.263578301 a.u. 7.1723 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 1.03018 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18648 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99888 + ---------------------------------------------------------------------------- + Root 6 b1g 0.263595698 a.u. 7.1728 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z 1.03049 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18661 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99887 + + Target root = 1 + Target symmetry = none + Ground state energy = -6312.779237826240 + Excitation energy = 0.247901901694 + Excited state energy = -6312.531335924546 + + + Task times cpu: 32.4s wall: 32.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 187.0 + Time prior to 1st pass: 187.0 + + Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.565D+03 #integrals = 5.170D+04 #direct = 0.0% #cached =100.0% + + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.57 12572756 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.6543547954 -6.31D+03 1.56D-02 8.35D-01 189.6 + 7.99D-03 8.38D-01 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6312.6674944101 -1.31D-02 8.03D-03 3.17D-03 190.3 + 5.80D-03 1.56D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6312.6688213817 -1.33D-03 3.03D-03 1.81D-03 191.1 + 2.27D-03 1.16D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6312.6700292166 -1.21D-03 1.90D-04 3.12D-06 191.8 + 1.35D-04 1.51D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6312.6700324247 -3.21D-06 9.99D-06 1.08D-08 192.5 + 1.10D-05 4.09D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6312.6700324352 -1.05D-08 1.10D-07 3.73D-11 193.2 + 9.73D-08 2.82D-11 + + + Total DFT energy = -6312.670032435190 + One electron energy = -8690.988937256085 + Coulomb energy = 2541.843727976880 + Exchange-Corr. energy = -163.524823155984 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000696100 + + Total iterative time = 6.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.922717D+01 Symmetry=ag + MO Center= 9.4D-32, -1.1D-32, -3.5D-33, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958778 5 Sb dyy 22 -0.701907 5 Sb dxx + 27 -0.256871 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.031183D+00 Symmetry=ag + MO Center= 2.4D-11, 2.4D-11, 2.4D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.198171 5 Sb s 3 0.695425 5 Sb s + 2 -0.265694 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.623359D+00 Symmetry=b1u + MO Center= -1.1D-21, -1.1D-21, -2.4D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170103 5 Sb pz 12 -0.694281 5 Sb pz + 9 -0.203483 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.623358D+00 Symmetry=b3u + MO Center= -2.4D-11, -1.1D-21, -1.1D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170103 5 Sb px 10 -0.694281 5 Sb px + 7 -0.203483 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.623356D+00 Symmetry=b2u + MO Center= -1.1D-21, -2.4D-11, -1.1D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170103 5 Sb py 11 -0.694281 5 Sb py + 8 -0.203483 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.264151D+00 Symmetry=ag + MO Center= -5.7D-27, -2.4D-27, 9.9D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023906 5 Sb dzz 28 -0.749399 5 Sb dxx + 27 -0.378245 5 Sb dzz 22 0.276838 5 Sb dxx + 31 -0.274506 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.264151D+00 Symmetry=b2g + MO Center= -3.1D-23, 3.9D-34, -3.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.835939 5 Sb dxz 24 -0.678221 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.264149D+00 Symmetry=b3g + MO Center= 3.9D-34, -3.1D-23, -3.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.835940 5 Sb dyz 26 -0.678221 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.264148D+00 Symmetry=b1g + MO Center= -3.1D-23, -3.1D-23, 4.0D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.835940 5 Sb dxy 23 -0.678221 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.264148D+00 Symmetry=ag + MO Center= 5.8D-27, -6.6D-27, 1.7D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023818 5 Sb dyy 28 -0.749639 5 Sb dxx + 25 -0.378213 5 Sb dyy 22 0.276927 5 Sb dxx + 33 -0.274180 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.370340D-01 Symmetry=ag + MO Center= -3.5D-10, -3.5D-10, -3.5D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.664314 5 Sb s 4 0.517815 5 Sb s + 6 0.428827 5 Sb s 3 0.237959 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.825673D-01 Symmetry=b1u + MO Center= -6.4D-20, -6.4D-20, 3.5D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.859657 5 Sb pz 15 -0.435410 5 Sb pz + 21 -0.283857 5 Sb pz 12 0.197267 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.825506D-01 Symmetry=b3u + MO Center= 3.5D-10, -6.4D-20, -6.4D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.859720 5 Sb px 13 -0.435432 5 Sb px + 19 -0.283788 5 Sb px 10 0.197276 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.825339D-01 Symmetry=b2u + MO Center= -6.4D-20, 3.5D-10, -6.4D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.859783 5 Sb py 14 -0.435453 5 Sb py + 20 -0.283718 5 Sb py 11 0.197285 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.142106D-02 Symmetry=ag + MO Center= -2.5D-10, -2.5D-10, -1.4D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.927891 5 Sb s 5 -1.911101 5 Sb s + 34 -1.202068 5 Sb dxx 37 -1.202198 5 Sb dyy + 39 -1.201938 5 Sb dzz 28 -0.479574 5 Sb dxx + 31 -0.479532 5 Sb dyy 33 -0.479617 5 Sb dzz + 4 -0.411383 5 Sb s 3 -0.345751 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.144516D-01 Symmetry=b1u + MO Center= 8.1D-20, 8.1D-20, 1.4D-09, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340830 5 Sb pz 18 1.218370 5 Sb pz + 15 -0.415361 5 Sb pz 12 0.180468 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.144979D-01 Symmetry=b3u + MO Center= 2.6D-10, 1.9D-20, 1.9D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340844 5 Sb px 16 1.218325 5 Sb px + 13 -0.415338 5 Sb px 10 0.180458 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.145442D-01 Symmetry=b2u + MO Center= 1.9D-20, 2.6D-10, 1.9D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340859 5 Sb py 17 1.218281 5 Sb py + 14 -0.415316 5 Sb py 11 0.180448 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.087683D-01 Symmetry=ag + MO Center= -4.7D-27, 1.9D-26, 4.8D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007243 5 Sb dzz 34 -0.737136 5 Sb dxx + 33 -0.331143 5 Sb dzz 37 -0.269648 5 Sb dyy + 28 0.242540 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.087706D-01 Symmetry=b2g + MO Center= -1.9D-34, 3.6D-35, -2.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805889 5 Sb dxz 30 -0.593912 5 Sb dxz + 24 0.200517 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.087823D-01 Symmetry=b3g + MO Center= -3.3D-35, -2.3D-34, -1.7D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805889 5 Sb dyz 32 -0.593911 5 Sb dyz + 26 0.200517 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.087940D-01 Symmetry=b1g + MO Center= -1.9D-34, -2.9D-35, 3.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805889 5 Sb dxy 29 -0.593910 5 Sb dxy + 23 0.200517 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.087963D-01 Symmetry=ag + MO Center= -5.2D-26, 3.7D-26, 1.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006965 5 Sb dyy 34 -0.737366 5 Sb dxx + 31 -0.331279 5 Sb dyy 39 -0.270057 5 Sb dzz + 28 0.242386 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.113412D-01 Symmetry=ag + MO Center= -1.0D-24, -1.3D-24, -1.1D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.847350 5 Sb s 34 -2.615081 5 Sb dxx + 37 -2.615095 5 Sb dyy 39 -2.615066 5 Sb dzz + 28 -1.019034 5 Sb dxx 31 -1.019029 5 Sb dyy + 33 -1.019039 5 Sb dzz 5 0.707575 5 Sb s + 4 -0.459392 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.922499D+01 Symmetry=ag + MO Center= 1.3D-30, 1.4D-29, -1.6D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958797 5 Sb dyy 22 -0.701920 5 Sb dxx + 27 -0.256877 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.025743D+00 Symmetry=ag + MO Center= 2.0D-11, 2.0D-11, 2.0D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192914 5 Sb s 3 0.695069 5 Sb s + 2 -0.265729 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.617350D+00 Symmetry=b1u + MO Center= -8.2D-22, -8.2D-22, -1.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171326 5 Sb pz 12 -0.694785 5 Sb pz + 9 -0.203616 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.617348D+00 Symmetry=b3u + MO Center= -1.9D-11, -8.2D-22, -8.2D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171326 5 Sb px 10 -0.694785 5 Sb px + 7 -0.203616 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.617346D+00 Symmetry=b2u + MO Center= -8.2D-22, -1.9D-11, -8.2D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171326 5 Sb py 11 -0.694785 5 Sb py + 8 -0.203616 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.252212D+00 Symmetry=ag + MO Center= -1.2D-26, -3.9D-27, 1.5D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027179 5 Sb dzz 28 -0.751839 5 Sb dxx + 27 -0.379304 5 Sb dzz 22 0.277630 5 Sb dxx + 31 -0.275341 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.252212D+00 Symmetry=b2g + MO Center= -4.4D-23, 5.3D-34, -4.4D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841831 5 Sb dxz 24 -0.680129 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.252210D+00 Symmetry=b3g + MO Center= 5.3D-34, -4.4D-23, -4.4D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841832 5 Sb dyz 26 -0.680129 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.252208D+00 Symmetry=b1g + MO Center= -4.4D-23, -4.4D-23, 5.3D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841832 5 Sb dxy 23 -0.680129 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.252208D+00 Symmetry=ag + MO Center= 9.1D-27, -1.1D-26, 2.9D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027117 5 Sb dyy 28 -0.752011 5 Sb dxx + 25 -0.379281 5 Sb dyy 22 0.277693 5 Sb dxx + 33 -0.275106 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.532585D-01 Symmetry=ag + MO Center= -1.7D-27, -2.1D-27, -2.8D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.645040 5 Sb s 4 0.571107 5 Sb s + 6 0.566331 5 Sb s 3 0.242096 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.627433D-02 Symmetry=b1u + MO Center= 2.0D-23, 2.0D-23, -1.1D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.785310 5 Sb pz 15 -0.407838 5 Sb pz + 21 -0.363477 5 Sb pz 12 0.184942 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.625435D-02 Symmetry=b3u + MO Center= -1.1D-13, 2.0D-23, 2.0D-23, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.785386 5 Sb px 13 -0.407864 5 Sb px + 19 -0.363398 5 Sb px 10 0.184953 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.623438D-02 Symmetry=b2u + MO Center= 2.0D-23, -1.1D-13, 2.0D-23, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.785462 5 Sb py 14 -0.407890 5 Sb py + 20 -0.363319 5 Sb py 11 0.184965 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.203310D-01 Symmetry=ag + MO Center= 1.3D-09, 1.3D-09, 9.6D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.090652 5 Sb s 5 -1.867924 5 Sb s + 34 -1.278926 5 Sb dxx 37 -1.279006 5 Sb dyy + 39 -1.278846 5 Sb dzz 28 -0.537226 5 Sb dxx + 31 -0.537201 5 Sb dyy 33 -0.537251 5 Sb dzz + 4 -0.480555 5 Sb s 3 -0.350174 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.606034D-01 Symmetry=b1u + MO Center= -1.7D-20, -1.7D-20, -9.6D-10, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.321469 5 Sb pz 18 1.267560 5 Sb pz + 15 -0.439223 5 Sb pz 12 0.191083 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.606483D-01 Symmetry=b3u + MO Center= -1.3D-09, -2.2D-20, -2.2D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.321491 5 Sb px 16 1.267513 5 Sb px + 13 -0.439198 5 Sb px 10 0.191072 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.606933D-01 Symmetry=b2u + MO Center= -2.2D-20, -1.3D-09, -2.2D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.321513 5 Sb py 17 1.267466 5 Sb py + 14 -0.439173 5 Sb py 11 0.191060 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.057182D-01 Symmetry=ag + MO Center= -9.1D-27, 4.6D-27, 5.8D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007416 5 Sb dzz 34 -0.737301 5 Sb dxx + 33 -0.320829 5 Sb dzz 37 -0.269764 5 Sb dyy + 28 0.234955 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.057207D-01 Symmetry=b2g + MO Center= 4.7D-36, 5.4D-39, 5.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806252 5 Sb dxz 30 -0.575386 5 Sb dxz + 24 0.193651 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.057333D-01 Symmetry=b3g + MO Center= -9.8D-37, 3.2D-35, 3.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806252 5 Sb dyz 32 -0.575384 5 Sb dyz + 26 0.193651 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.057458D-01 Symmetry=b1g + MO Center= 7.8D-36, 6.1D-35, -8.5D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806252 5 Sb dxy 29 -0.575383 5 Sb dxy + 23 0.193651 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.057483D-01 Symmetry=ag + MO Center= 1.2D-26, 4.5D-26, -5.0D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007196 5 Sb dyy 34 -0.737497 5 Sb dxx + 31 -0.320929 5 Sb dyy 39 -0.270050 5 Sb dzz + 28 0.234845 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.772565D-01 Symmetry=ag + MO Center= -2.8D-24, -8.5D-25, 7.3D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.695897 5 Sb s 34 -2.575666 5 Sb dxx + 37 -2.575684 5 Sb dyy 39 -2.575648 5 Sb dzz + 28 -0.984196 5 Sb dxx 31 -0.984190 5 Sb dyy + 33 -0.984202 5 Sb dzz 5 0.719752 5 Sb s + 4 -0.423509 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.998 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.246693 -15.654441 -5.592252 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.246165 -15.654009 -5.592156 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.247221 -15.654873 -5.592348 0.000000 + + + Parallel integral file used 2 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Perdew 1991 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.353 -0.096 6.993 + 2 2 24 26 b3g -0.353 -0.096 6.993 + 3 2 24 27 b2g -0.353 -0.096 6.994 + 4 1 27 28 b2g -0.183 0.081 7.183 + 5 1 26 28 b3g -0.183 0.081 7.183 + 6 1 25 28 b1g -0.183 0.081 7.183 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 5.3 + 2 12 0 0.12E-01 0.24E-01 6.8 + 3 18 3 0.17E-03 0.11E-03 6.8 + 4 21 6 0.83E-05 0.78E-08 5.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6312.670032435190 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.249411793 a.u. 6.7868 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.00006 Y -0.00003 Z 0.41668 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02887 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05830 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22528 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06036 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20201 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20202 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92697 + ---------------------------------------------------------------------------- + Root 2 b3g 0.249430438 a.u. 6.7874 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.41689 Y -0.00006 Z 0.00006 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02890 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05829 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20201 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16498 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16492 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20203 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92697 + ---------------------------------------------------------------------------- + Root 3 b2g 0.249449078 a.u. 6.7879 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.00006 Y -0.41709 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02893 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05828 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.20202 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.20203 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06039 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22537 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92697 + ---------------------------------------------------------------------------- + Root 4 b2g 0.264124639 a.u. 7.1872 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 1.03856 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18993 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99851 + ---------------------------------------------------------------------------- + Root 5 b3g 0.264142188 a.u. 7.1877 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X -1.03887 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19005 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99850 + ---------------------------------------------------------------------------- + Root 6 b1g 0.264159742 a.u. 7.1882 eV + = 3.7524 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z -1.03917 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19017 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99849 + + Target root = 1 + Target symmetry = none + Ground state energy = -6312.670032435190 + Excitation energy = 0.249411793318 + Excited state energy = -6312.420620641871 + + + Task times cpu: 32.7s wall: 32.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-BNL 2007 Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.50 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 218.4 + Time prior to 1st pass: 218.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774726 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6305.3427932634 -6.31D+03 1.20D-02 3.11D+00 219.9 + 7.71D-03 3.11D+00 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6305.3684799913 -2.57D-02 2.24D-03 1.70D-03 221.3 + 1.18D-03 7.36D-04 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6305.3691402145 -6.60D-04 8.10D-04 6.02D-05 222.8 + 6.20D-04 1.61D-05 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6305.3691998678 -5.97D-05 1.60D-04 2.73D-06 224.2 + 2.37D-04 2.21D-06 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6305.3692036525 -3.78D-06 4.84D-05 1.02D-07 225.7 + 8.97D-05 2.19D-07 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6305.3692039867 -3.34D-07 8.12D-06 3.02D-09 227.2 + 2.12D-05 1.00D-08 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -6305.3692039992 -1.24D-08 9.67D-07 9.28D-11 228.6 + 9.51D-07 2.07D-11 + + + Total DFT energy = -6305.369203999167 + One electron energy = -8690.733800569276 + Coulomb energy = 2541.555425553600 + Exchange-Corr. energy = -156.190828983490 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000673060 + + Total iterative time = 10.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.947258D+01 Symmetry=ag + MO Center= -4.4D-31, 2.2D-31, -9.2D-32, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958506 5 Sb dyy 22 -0.701695 5 Sb dxx + 27 -0.256811 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.292538D+00 Symmetry=ag + MO Center= 8.9D-10, 8.9D-10, 8.9D-10, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.181966 5 Sb s 3 0.701013 5 Sb s + 2 -0.265102 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.887620D+00 Symmetry=b1u + MO Center= -1.3D-18, -1.3D-18, -8.6D-10, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.167286 5 Sb pz 12 -0.694483 5 Sb pz + 9 -0.203920 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.887618D+00 Symmetry=b3u + MO Center= -8.6D-10, -1.3D-18, -1.3D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.167286 5 Sb px 10 -0.694484 5 Sb px + 7 -0.203921 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.887617D+00 Symmetry=b2u + MO Center= -1.3D-18, -8.6D-10, -1.3D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.167286 5 Sb py 11 -0.694484 5 Sb py + 8 -0.203921 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.492263D+00 Symmetry=ag + MO Center= -1.9D-23, -6.7D-24, 2.5D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.022656 5 Sb dzz 28 -0.748610 5 Sb dxx + 27 -0.378467 5 Sb dzz 22 0.277048 5 Sb dxx + 31 -0.274045 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.492262D+00 Symmetry=b2g + MO Center= -2.1D-19, 8.5D-29, -2.1D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.833763 5 Sb dxz 24 -0.678644 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.492261D+00 Symmetry=b3g + MO Center= 8.5D-29, -2.1D-19, -2.1D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.833763 5 Sb dyz 26 -0.678644 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.492260D+00 Symmetry=b1g + MO Center= -2.1D-19, -2.1D-19, 8.5D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.833764 5 Sb dxy 23 -0.678644 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.492259D+00 Symmetry=ag + MO Center= 1.8D-23, -2.4D-23, 6.5D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.022641 5 Sb dyy 28 -0.748651 5 Sb dxx + 25 -0.378462 5 Sb dyy 22 0.277063 5 Sb dxx + 33 -0.273990 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-6.583602D-01 Symmetry=ag + MO Center= 1.7D-10, 1.7D-10, 1.7D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615002 5 Sb s 6 0.515643 5 Sb s + 4 0.491343 5 Sb s 3 0.230769 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.237357D-01 Symmetry=b1u + MO Center= 5.4D-20, 5.4D-20, -1.9D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.892965 5 Sb pz 15 -0.451703 5 Sb pz + 21 -0.246722 5 Sb pz 12 0.205408 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.237222D-01 Symmetry=b3u + MO Center= -1.9D-10, 5.3D-20, 5.4D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.893017 5 Sb px 13 -0.451720 5 Sb px + 19 -0.246662 5 Sb px 10 0.205416 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.237088D-01 Symmetry=b2u + MO Center= 5.3D-20, -1.9D-10, 5.4D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.893070 5 Sb py 14 -0.451738 5 Sb py + 20 -0.246603 5 Sb py 11 0.205423 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.819956D-01 Symmetry=ag + MO Center= 1.7D-09, 1.7D-09, 1.7D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.147237 5 Sb s 5 -1.888999 5 Sb s + 34 -1.308220 5 Sb dxx 37 -1.308324 5 Sb dyy + 39 -1.308116 5 Sb dzz 28 -0.531281 5 Sb dxx + 31 -0.531246 5 Sb dyy 33 -0.531316 5 Sb dzz + 4 -0.465711 5 Sb s 3 -0.354759 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.148437D-01 Symmetry=b1u + MO Center= -1.7D-20, -1.7D-20, -1.7D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.348157 5 Sb pz 18 1.194160 5 Sb pz + 15 -0.405602 5 Sb pz 12 0.176614 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.148891D-01 Symmetry=b3u + MO Center= -1.7D-09, -1.7D-20, -1.7D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.348168 5 Sb px 16 1.194121 5 Sb px + 13 -0.405581 5 Sb px 10 0.176604 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.149346D-01 Symmetry=b2u + MO Center= -1.7D-20, -1.7D-09, -1.7D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.348179 5 Sb py 17 1.194081 5 Sb py + 14 -0.405561 5 Sb py 11 0.176595 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.404937D-01 Symmetry=ag + MO Center= 1.0D-25, 2.7D-26, -1.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007129 5 Sb dzz 34 -0.737077 5 Sb dxx + 33 -0.334833 5 Sb dzz 37 -0.269647 5 Sb dyy + 28 0.245228 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.404960D-01 Symmetry=b2g + MO Center= -1.9D-35, 1.5D-37, 3.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805713 5 Sb dxz 30 -0.600516 5 Sb dxz + 24 0.203311 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.405075D-01 Symmetry=b3g + MO Center= 1.6D-37, -9.7D-35, -1.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805713 5 Sb dyz 32 -0.600515 5 Sb dyz + 26 0.203311 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.405191D-01 Symmetry=b1g + MO Center= 5.1D-35, 6.8D-35, 4.2D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805713 5 Sb dxy 29 -0.600514 5 Sb dxy + 23 0.203311 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.405214D-01 Symmetry=ag + MO Center= -1.2D-26, -4.4D-26, 2.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006883 5 Sb dyy 34 -0.737282 5 Sb dxx + 31 -0.334955 5 Sb dyy 39 -0.270005 5 Sb dzz + 28 0.245090 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.720333D-01 Symmetry=ag + MO Center= 4.2D-24, 5.2D-24, 6.0D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.691621 5 Sb s 34 -2.587881 5 Sb dxx + 37 -2.587894 5 Sb dyy 39 -2.587868 5 Sb dzz + 28 -1.059838 5 Sb dxx 31 -1.059833 5 Sb dyy + 33 -1.059842 5 Sb dzz 5 0.838873 5 Sb s + 4 -0.541187 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.947023D+01 Symmetry=ag + MO Center= 4.6D-29, -6.0D-29, 2.1D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958522 5 Sb dyy 22 -0.701709 5 Sb dxx + 27 -0.256813 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.287032D+00 Symmetry=ag + MO Center= 9.4D-10, 9.4D-10, 9.4D-10, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.178696 5 Sb s 3 0.701032 5 Sb s + 2 -0.265234 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.880683D+00 Symmetry=b1u + MO Center= -1.3D-18, -1.3D-18, -9.1D-10, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.168027 5 Sb pz 12 -0.694785 5 Sb pz + 9 -0.203999 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.880681D+00 Symmetry=b3u + MO Center= -9.1D-10, -1.3D-18, -1.3D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.168027 5 Sb px 10 -0.694785 5 Sb px + 7 -0.203999 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.880679D+00 Symmetry=b2u + MO Center= -1.3D-18, -9.1D-10, -1.3D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.168027 5 Sb py 11 -0.694785 5 Sb py + 8 -0.203999 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.478186D+00 Symmetry=ag + MO Center= -1.5D-23, -5.6D-24, 2.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027568 5 Sb dzz 28 -0.752208 5 Sb dxx + 27 -0.380092 5 Sb dzz 22 0.278238 5 Sb dxx + 31 -0.275360 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.478185D+00 Symmetry=b2g + MO Center= -2.2D-19, 9.2D-29, -2.2D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842572 5 Sb dxz 24 -0.681559 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.478184D+00 Symmetry=b3g + MO Center= 9.2D-29, -2.2D-19, -2.2D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842572 5 Sb dyz 26 -0.681559 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.478182D+00 Symmetry=b1g + MO Center= -2.2D-19, -2.2D-19, 9.2D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842572 5 Sb dxy 23 -0.681559 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.478182D+00 Symmetry=ag + MO Center= 1.5D-23, -2.0D-23, 5.4D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027554 5 Sb dyy 28 -0.752246 5 Sb dxx + 25 -0.380087 5 Sb dyy 22 0.278252 5 Sb dxx + 33 -0.275309 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.855706D-01 Symmetry=ag + MO Center= 1.3D-10, 1.3D-10, 1.3D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.640376 5 Sb s 4 0.579440 5 Sb s + 6 0.532414 5 Sb s 3 0.246255 5 Sb s + + Vector 25 Occ=0.000000D+00 E= 1.522229D-02 Symmetry=b1u + MO Center= 2.3D-20, 2.3D-20, -1.2D-10, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.594447 5 Sb pz 21 -0.550114 5 Sb pz + 15 -0.345082 5 Sb pz 12 0.158544 5 Sb pz + + Vector 26 Occ=0.000000D+00 E= 1.524772D-02 Symmetry=b3u + MO Center= -1.2D-10, 2.3D-20, 2.3D-20, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.594548 5 Sb px 19 -0.550022 5 Sb px + 13 -0.345119 5 Sb px 10 0.158559 5 Sb px + + Vector 27 Occ=0.000000D+00 E= 1.527314D-02 Symmetry=b2u + MO Center= 2.3D-20, -1.2D-10, 2.3D-20, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.594648 5 Sb py 20 -0.549930 5 Sb py + 14 -0.345155 5 Sb py 11 0.158575 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.126931D-01 Symmetry=ag + MO Center= 1.3D-09, 1.3D-09, 1.3D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.311394 5 Sb s 5 -1.836585 5 Sb s + 34 -1.379527 5 Sb dxx 37 -1.379587 5 Sb dyy + 39 -1.379467 5 Sb dzz 28 -0.576891 5 Sb dxx + 31 -0.576873 5 Sb dyy 33 -0.576910 5 Sb dzz + 4 -0.500074 5 Sb s 3 -0.350861 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.635492D-01 Symmetry=b1u + MO Center= -1.7D-22, -1.7D-22, -1.3D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.367498 5 Sb pz 21 1.255298 5 Sb pz + 15 -0.497734 5 Sb pz 12 0.218597 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.635890D-01 Symmetry=b3u + MO Center= -1.3D-09, -1.8D-22, -1.8D-22, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.367454 5 Sb px 19 1.255338 5 Sb px + 13 -0.497709 5 Sb px 10 0.218585 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.636287D-01 Symmetry=b2u + MO Center= -1.8D-22, -1.3D-09, -1.8D-22, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.367410 5 Sb py 20 1.255379 5 Sb py + 14 -0.497683 5 Sb py 11 0.218573 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.485852D-01 Symmetry=ag + MO Center= 2.3D-26, 7.4D-27, 1.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007419 5 Sb dzz 34 -0.737328 5 Sb dxx + 33 -0.319463 5 Sb dzz 37 -0.269790 5 Sb dyy + 28 0.233943 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.485876D-01 Symmetry=b2g + MO Center= 9.7D-35, 9.9D-39, 8.4D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806285 5 Sb dxz 30 -0.572924 5 Sb dxz + 24 0.193045 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.485997D-01 Symmetry=b3g + MO Center= -2.7D-39, 5.9D-36, 5.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806285 5 Sb dyz 32 -0.572923 5 Sb dyz + 26 0.193045 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.486118D-01 Symmetry=b1g + MO Center= 3.0D-35, 3.1D-35, 1.1D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806285 5 Sb dxy 29 -0.572922 5 Sb dxy + 23 0.193044 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.486142D-01 Symmetry=ag + MO Center= -7.7D-27, -2.0D-26, 7.3D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007230 5 Sb dyy 34 -0.737497 5 Sb dxx + 31 -0.319550 5 Sb dyy 39 -0.270034 5 Sb dzz + 28 0.233847 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.151489D-01 Symmetry=ag + MO Center= 1.5D-24, 5.2D-24, -1.1D-24, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.544505 5 Sb s 34 -2.553846 5 Sb dxx + 37 -2.553863 5 Sb dyy 39 -2.553828 5 Sb dzz + 28 -1.045250 5 Sb dxx 31 -1.045244 5 Sb dyy + 33 -1.045256 5 Sb dzz 5 0.865218 5 Sb s + 4 -0.544735 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.973 0.973 0.973 0.999 0.973 0.973 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.973 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7527 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.912705 -15.314756 -5.597949 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.912255 -15.314399 -5.597856 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.913155 -15.315114 -5.598041 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-BNL 2007 Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26213591 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.486 0.015 13.627 + 2 2 24 26 b3g -0.486 0.015 13.628 + 3 2 24 27 b2g -0.486 0.015 13.629 + 4 1 27 28 b2g -0.324 0.182 13.761 + 5 1 26 28 b3g -0.324 0.182 13.761 + 6 1 25 28 b1g -0.324 0.182 13.762 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 4.6 + 2 12 0 0.37E-01 0.38E-01 5.2 + 3 18 0 0.72E-02 0.18E-02 5.2 + 4 24 0 0.69E-03 0.20E-04 5.2 + 5 30 6 0.54E-04 0.15E-06 5.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6305.369203999167 a.u. + = 3.7527 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.231427937 a.u. 6.2975 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.57770 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05149 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.20818 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05578 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.18667 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.18667 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92201 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.17454 + ---------------------------------------------------------------------------- + Root 2 b3g 0.231445128 a.u. 6.2979 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X 0.57771 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05150 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.18666 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.15244 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.15239 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.18667 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92200 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.17452 + ---------------------------------------------------------------------------- + Root 3 b2g 0.231462316 a.u. 6.2984 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.57772 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05150 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.18666 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.18667 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05580 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.20823 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92200 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.17450 + ---------------------------------------------------------------------------- + Root 4 b2g 0.295005221 a.u. 8.0275 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.96786 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18423 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.06472 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99505 + Occ. 27 alpha b2u --- Virt. 37 alpha ag -0.05108 + ---------------------------------------------------------------------------- + Root 5 b3g 0.295020363 a.u. 8.0279 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X -0.96810 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18433 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.06474 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99505 + Occ. 26 alpha b3u --- Virt. 37 alpha ag 0.05108 + ---------------------------------------------------------------------------- + Root 6 b1g 0.295035507 a.u. 8.0283 eV + = 3.7637 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.96834 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18443 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.06476 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99505 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.05107 + + Target root = 1 + Target symmetry = none + Ground state energy = -6305.369203999167 + Excitation energy = 0.231427936949 + Excited state energy = -6305.137776062218 + + + Task times cpu: 36.8s wall: 36.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 255.2 + Time prior to 1st pass: 255.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774726 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.4807785681 -6.31D+03 1.13D-02 5.49D-01 257.1 + 6.20D-03 5.47D-01 + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6312.4955169354 -1.47D-02 1.55D-03 9.64D-04 259.0 + 1.80D-03 3.66D-04 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6312.4958760778 -3.59D-04 5.29D-04 5.44D-05 260.9 + 4.18D-04 6.57D-05 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6312.4959044249 -2.83D-05 9.37D-05 1.53D-06 262.8 + 1.92D-04 1.00D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6312.4959060573 -1.63D-06 2.07D-05 2.06D-08 264.7 + 5.12D-05 5.23D-08 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6312.4959061315 -7.42D-08 2.29D-06 2.83D-10 266.5 + 4.81D-06 5.71D-10 + + + Total DFT energy = -6312.495906131459 + One electron energy = -8691.275244340719 + Coulomb energy = 2542.144748976411 + Exchange-Corr. energy = -163.365410767152 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000684118 + + Total iterative time = 11.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.961370D+01 Symmetry=ag + MO Center= -7.5D-28, 8.9D-28, -2.9D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959060 5 Sb dyy 22 -0.702107 5 Sb dxx + 27 -0.256953 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.314753D+00 Symmetry=ag + MO Center= 1.7D-09, 1.7D-09, 1.7D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195288 5 Sb s 3 0.696511 5 Sb s + 2 -0.264534 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.867037D+00 Symmetry=b1u + MO Center= -4.7D-18, -4.7D-18, -1.6D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169753 5 Sb pz 12 -0.693336 5 Sb pz + 9 -0.203118 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.867035D+00 Symmetry=b3u + MO Center= -1.6D-09, -4.7D-18, -4.7D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.169754 5 Sb px 10 -0.693336 5 Sb px + 7 -0.203118 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.867034D+00 Symmetry=b2u + MO Center= -4.7D-18, -1.6D-09, -4.7D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.169754 5 Sb py 11 -0.693336 5 Sb py + 8 -0.203118 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.424076D+00 Symmetry=ag + MO Center= -4.7D-23, -1.7D-23, 6.5D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023979 5 Sb dzz 28 -0.749528 5 Sb dxx + 27 -0.377607 5 Sb dzz 22 0.276399 5 Sb dxx + 31 -0.274451 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.424076D+00 Symmetry=b2g + MO Center= -2.7D-19, 2.1D-28, -2.7D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.836110 5 Sb dxz 24 -0.677092 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.424074D+00 Symmetry=b3g + MO Center= 2.1D-28, -2.7D-19, -2.7D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.836110 5 Sb dyz 26 -0.677092 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.424073D+00 Symmetry=b1g + MO Center= -2.7D-19, -2.7D-19, 2.1D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836110 5 Sb dxy 23 -0.677092 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.424073D+00 Symmetry=ag + MO Center= 4.3D-23, -5.9D-23, 1.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023935 5 Sb dyy 28 -0.749650 5 Sb dxx + 25 -0.377591 5 Sb dyy 22 0.276444 5 Sb dxx + 33 -0.274286 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.664072D-01 Symmetry=ag + MO Center= -1.0D-10, -1.0D-10, -1.0D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.631562 5 Sb s 6 0.495609 5 Sb s + 4 0.489159 5 Sb s 3 0.229118 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.671719D-01 Symmetry=b1u + MO Center= 1.4D-19, 1.4D-19, 9.3D-11, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.876063 5 Sb pz 15 -0.441842 5 Sb pz + 21 -0.265691 5 Sb pz 12 0.199909 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.671572D-01 Symmetry=b3u + MO Center= 9.2D-11, 1.4D-19, 1.4D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.876120 5 Sb px 13 -0.441862 5 Sb px + 19 -0.265627 5 Sb px 10 0.199917 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.671425D-01 Symmetry=b2u + MO Center= 1.4D-19, 9.2D-11, 1.4D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.876178 5 Sb py 14 -0.441881 5 Sb py + 20 -0.265563 5 Sb py 11 0.199926 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.440773D-01 Symmetry=ag + MO Center= 4.2D-10, 4.2D-10, 9.5D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.052982 5 Sb s 5 -1.906968 5 Sb s + 34 -1.262729 5 Sb dxx 37 -1.262843 5 Sb dyy + 39 -1.262614 5 Sb dzz 28 -0.503173 5 Sb dxx + 31 -0.503135 5 Sb dyy 33 -0.503210 5 Sb dzz + 4 -0.432315 5 Sb s 3 -0.349854 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.804902D-01 Symmetry=b1u + MO Center= -3.2D-20, -3.2D-20, -1.8D-11, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.344548 5 Sb pz 18 1.206631 5 Sb pz + 15 -0.409612 5 Sb pz 12 0.177636 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.805362D-01 Symmetry=b3u + MO Center= -4.3D-10, -4.3D-20, -4.3D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.344561 5 Sb px 16 1.206590 5 Sb px + 13 -0.409591 5 Sb px 10 0.177626 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.805823D-01 Symmetry=b2u + MO Center= -4.3D-20, -4.3D-10, -4.3D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.344573 5 Sb py 17 1.206548 5 Sb py + 14 -0.409570 5 Sb py 11 0.177616 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.890547D-01 Symmetry=ag + MO Center= 3.0D-26, 6.4D-27, 1.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007239 5 Sb dzz 34 -0.737149 5 Sb dxx + 33 -0.330899 5 Sb dzz 37 -0.269666 5 Sb dyy + 28 0.242352 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.890569D-01 Symmetry=b2g + MO Center= -4.6D-35, -8.9D-36, -7.9D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805901 5 Sb dxz 30 -0.593466 5 Sb dxz + 24 0.200029 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.890685D-01 Symmetry=b3g + MO Center= -9.0D-36, 3.1D-35, -7.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805901 5 Sb dyz 32 -0.593465 5 Sb dyz + 26 0.200029 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.890801D-01 Symmetry=b1g + MO Center= -3.1D-35, 2.5D-35, -8.5D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805901 5 Sb dxy 29 -0.593464 5 Sb dxy + 23 0.200029 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.890824D-01 Symmetry=ag + MO Center= 1.8D-26, -2.9D-26, 6.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006982 5 Sb dyy 34 -0.737363 5 Sb dxx + 31 -0.331025 5 Sb dyy 39 -0.270043 5 Sb dzz + 28 0.242210 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.113083D-01 Symmetry=ag + MO Center= -1.6D-24, -9.6D-25, -9.5D-26, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.763034 5 Sb s 34 -2.603369 5 Sb dxx + 37 -2.603383 5 Sb dyy 39 -2.603356 5 Sb dzz + 28 -1.054265 5 Sb dxx 31 -1.054260 5 Sb dyy + 33 -1.054269 5 Sb dzz 5 0.795347 5 Sb s + 4 -0.527670 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.961131D+01 Symmetry=ag + MO Center= -1.8D-30, 3.5D-30, -7.6D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959078 5 Sb dyy 22 -0.702121 5 Sb dxx + 27 -0.256957 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.307675D+00 Symmetry=ag + MO Center= -1.9D-28, -1.9D-28, -1.9D-28, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188664 5 Sb s 3 0.696042 5 Sb s + 2 -0.264534 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.858738D+00 Symmetry=b1u + MO Center= -4.7D-24, -4.7D-24, 4.2D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170616 5 Sb pz 12 -0.693710 5 Sb pz + 9 -0.203220 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.858736D+00 Symmetry=b3u + MO Center= 4.2D-14, -4.7D-24, -4.7D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170616 5 Sb px 10 -0.693710 5 Sb px + 7 -0.203220 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.858734D+00 Symmetry=b2u + MO Center= -4.7D-24, 4.2D-14, -4.7D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170616 5 Sb py 11 -0.693710 5 Sb py + 8 -0.203220 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.411032D+00 Symmetry=ag + MO Center= -6.5D-28, -2.3D-28, 8.5D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028066 5 Sb dzz 28 -0.752539 5 Sb dxx + 27 -0.378943 5 Sb dzz 22 0.277384 5 Sb dxx + 31 -0.275527 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.411032D+00 Symmetry=b2g + MO Center= -4.1D-24, 3.2D-37, -4.1D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843447 5 Sb dxz 24 -0.679491 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.411030D+00 Symmetry=b3g + MO Center= 3.2D-37, -4.1D-24, -4.1D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843447 5 Sb dyz 26 -0.679491 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.411028D+00 Symmetry=b1g + MO Center= -4.1D-24, -4.1D-24, 3.2D-37, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843448 5 Sb dxy 23 -0.679491 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.411028D+00 Symmetry=ag + MO Center= 5.2D-28, -7.2D-28, 1.9D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028033 5 Sb dyy 28 -0.752630 5 Sb dxx + 25 -0.378931 5 Sb dyy 22 0.277418 5 Sb dxx + 33 -0.275403 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.320447D-01 Symmetry=ag + MO Center= -5.5D-29, -5.7D-29, -5.2D-29, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646306 5 Sb s 4 0.559548 5 Sb s + 6 0.532601 5 Sb s 3 0.240652 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.321098D-02 Symmetry=b1u + MO Center= -3.7D-24, -3.7D-24, -8.3D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.683187 5 Sb pz 21 -0.466283 5 Sb pz + 15 -0.373275 5 Sb pz 12 0.169843 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-2.318790D-02 Symmetry=b3u + MO Center= -8.4D-15, -3.7D-24, -3.7D-24, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.683278 5 Sb px 19 -0.466195 5 Sb px + 13 -0.373307 5 Sb px 10 0.169857 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-2.316482D-02 Symmetry=b2u + MO Center= -3.7D-24, -8.4D-15, -3.7D-24, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.683370 5 Sb py 20 -0.466106 5 Sb py + 14 -0.373339 5 Sb py 11 0.169871 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.868877D-01 Symmetry=ag + MO Center= 4.8D-28, -1.6D-28, 8.9D-29, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.211559 5 Sb s 5 -1.856522 5 Sb s + 34 -1.333321 5 Sb dxx 37 -1.333393 5 Sb dyy + 39 -1.333250 5 Sb dzz 28 -0.552956 5 Sb dxx + 31 -0.552934 5 Sb dyy 33 -0.552978 5 Sb dzz + 4 -0.479505 5 Sb s 3 -0.348760 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.272615D-01 Symmetry=b1u + MO Center= 2.5D-11, 2.5D-11, -3.6D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.325404 5 Sb pz 21 1.288790 5 Sb pz + 15 -0.470802 5 Sb pz 12 0.205264 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.273038D-01 Symmetry=b3u + MO Center= -1.2D-14, 9.2D-20, 1.3D-19, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.325357 5 Sb px 19 1.288822 5 Sb px + 13 -0.470776 5 Sb px 10 0.205253 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.273460D-01 Symmetry=b2u + MO Center= 2.5D-11, 1.3D-11, 2.4D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.325309 5 Sb py 20 1.288854 5 Sb py + 14 -0.470751 5 Sb py 11 0.205241 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.929901D-01 Symmetry=ag + MO Center= 9.3D-30, -9.5D-13, -1.2D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007449 5 Sb dzz 34 -0.737334 5 Sb dxx + 33 -0.317979 5 Sb dzz 37 -0.269782 5 Sb dyy + 28 0.232865 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.929925D-01 Symmetry=b2g + MO Center= -2.5D-11, -7.0D-25, -1.0D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806321 5 Sb dxz 30 -0.570271 5 Sb dxz + 24 0.191435 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.930050D-01 Symmetry=b3g + MO Center= 2.6D-30, -2.5D-11, -2.4D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806321 5 Sb dyz 32 -0.570270 5 Sb dyz + 26 0.191434 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.930176D-01 Symmetry=b1g + MO Center= -2.5D-11, -1.0D-24, -7.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806321 5 Sb dxy 29 -0.570269 5 Sb dxy + 23 0.191434 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.930200D-01 Symmetry=ag + MO Center= 2.9D-29, -1.3D-11, -8.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007240 5 Sb dyy 34 -0.737521 5 Sb dxx + 31 -0.318075 5 Sb dyy 39 -0.270052 5 Sb dzz + 28 0.232759 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.654212D-01 Symmetry=ag + MO Center= 1.2D-27, 4.8D-12, 1.7D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.622571 5 Sb s 34 -2.569193 5 Sb dxx + 37 -2.569211 5 Sb dyy 39 -2.569176 5 Sb dzz + 28 -1.032911 5 Sb dxx 31 -1.032905 5 Sb dyy + 33 -1.032917 5 Sb dzz 5 0.816165 5 Sb s + 4 -0.515362 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.988 0.988 0.988 1.000 0.988 0.988 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.988 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.093961 -15.500281 -5.593680 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.093472 -15.499888 -5.593584 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.094450 -15.500674 -5.593776 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26213591 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.432 -0.023 11.125 + 2 2 24 26 b3g -0.432 -0.023 11.126 + 3 2 24 27 b2g -0.432 -0.023 11.126 + 4 1 27 28 b2g -0.267 0.144 11.190 + 5 1 26 28 b3g -0.267 0.144 11.190 + 6 1 25 28 b1g -0.267 0.144 11.191 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.98E-01 0.10+100 6.4 + 2 12 0 0.29E-01 0.36E-01 8.1 + 3 18 0 0.40E-02 0.16E-02 8.2 + 4 24 3 0.34E-03 0.78E-05 7.9 + 5 27 6 0.20E-04 0.37E-07 5.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6312.495906131459 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.235930523 a.u. 6.4200 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.00002 Z -0.52503 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04336 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05276 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22159 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05937 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19870 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19871 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92417 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.09662 + ---------------------------------------------------------------------------- + Root 2 b3g 0.235947860 a.u. 6.4205 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.52508 Y -0.00004 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04337 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05276 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.19869 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16226 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16221 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.19871 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92416 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.09661 + ---------------------------------------------------------------------------- + Root 3 b2g 0.235965193 a.u. 6.4209 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.52514 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04338 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05275 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.19869 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.19870 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05939 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22165 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92414 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.09660 + ---------------------------------------------------------------------------- + Root 4 b2g 0.280101714 a.u. 7.6220 eV + = 3.7585 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.95731 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17113 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99643 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.05621 + ---------------------------------------------------------------------------- + Root 5 b3g 0.280117688 a.u. 7.6224 eV + = 3.7586 + ---------------------------------------------------------------------------- + Transition Moments X -0.95758 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17124 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99644 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.05606 + ---------------------------------------------------------------------------- + Root 6 b1g 0.280133667 a.u. 7.6228 eV + = 3.7586 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.95784 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17134 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99644 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.05591 + + Target root = 1 + Target symmetry = none + Ground state energy = -6312.495906131459 + Excitation energy = 0.235930523489 + Excited state energy = -6312.259975607971 + + + Task times cpu: 49.0s wall: 49.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-LSD Exchange Functional 1.000 local + + Range-Separation Parameters + --------------------------- + Alpha : 0.50 + Beta : 0.50 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 304.3 + Time prior to 1st pass: 304.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774726 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6308.8737143681 -6.31D+03 9.77D-03 7.86D-01 305.7 + 4.51D-03 7.79D-01 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6308.8876645342 -1.40D-02 1.97D-03 1.05D-03 307.1 + 1.18D-03 1.55D-04 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6308.8882264752 -5.62D-04 7.08D-04 4.69D-05 308.5 + 6.06D-04 2.07D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6308.8882793210 -5.28D-05 1.94D-04 3.35D-06 309.8 + 2.93D-04 2.97D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6308.8882845446 -5.22D-06 4.41D-05 6.73D-08 311.1 + 1.04D-04 2.29D-07 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6308.8882848659 -3.21D-07 4.64D-06 1.61D-09 312.5 + 9.37D-06 1.83D-09 + + + Total DFT energy = -6308.888284865918 + One electron energy = -8691.307768582332 + Coulomb energy = 2542.179018385647 + Exchange-Corr. energy = -159.759534669233 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000678997 + + Total iterative time = 8.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.009641D+01 Symmetry=ag + MO Center= -9.8D-30, 2.0D-29, 2.2D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959374 5 Sb dyy 22 -0.702332 5 Sb dxx + 27 -0.257042 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.629751D+00 Symmetry=ag + MO Center= 2.2D-28, 2.4D-28, 2.2D-28, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185615 5 Sb s 3 0.701274 5 Sb s + 2 -0.262508 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.121103D+00 Symmetry=b1u + MO Center= -1.8D-23, -1.8D-23, 3.0D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169562 5 Sb pz 12 -0.692501 5 Sb pz + 9 -0.202863 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.121102D+00 Symmetry=b3u + MO Center= 3.0D-13, -1.8D-23, -1.8D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.169563 5 Sb px 10 -0.692502 5 Sb px + 7 -0.202863 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.121101D+00 Symmetry=b2u + MO Center= -1.8D-23, 3.0D-13, -1.8D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.169563 5 Sb py 11 -0.692502 5 Sb py + 8 -0.202863 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.558212D+00 Symmetry=ag + MO Center= -8.0D-28, -3.1D-28, 8.4D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024398 5 Sb dzz 28 -0.749897 5 Sb dxx + 27 -0.377009 5 Sb dzz 22 0.275984 5 Sb dxx + 31 -0.274501 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.558212D+00 Symmetry=b2g + MO Center= -1.7D-23, 7.5D-36, -1.7D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.836893 5 Sb dxz 24 -0.676031 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.558211D+00 Symmetry=b3g + MO Center= 7.5D-36, -1.7D-23, -1.7D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.836893 5 Sb dyz 26 -0.676031 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.558210D+00 Symmetry=b1g + MO Center= -1.7D-23, -1.7D-23, 7.6D-36, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836893 5 Sb dxy 23 -0.676031 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.558209D+00 Symmetry=ag + MO Center= 8.9D-28, -1.4D-27, 2.9D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.024390 5 Sb dyy 28 -0.749920 5 Sb dxx + 25 -0.377006 5 Sb dyy 22 0.275993 5 Sb dxx + 33 -0.274470 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-6.489576D-01 Symmetry=ag + MO Center= 5.9D-28, 6.2D-28, 5.5D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.629227 5 Sb s 6 0.511211 5 Sb s + 4 0.456838 5 Sb s 3 0.225544 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.178811D-01 Symmetry=b1u + MO Center= -2.0D-23, -2.0D-23, -7.9D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.882673 5 Sb pz 15 -0.444544 5 Sb pz + 21 -0.258308 5 Sb pz 12 0.200844 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.178675D-01 Symmetry=b3u + MO Center= -7.9D-14, -2.0D-23, -2.0D-23, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.882728 5 Sb px 13 -0.444562 5 Sb px + 19 -0.258247 5 Sb px 10 0.200852 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.178539D-01 Symmetry=b2u + MO Center= -2.0D-23, -7.9D-14, -2.0D-23, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882782 5 Sb py 14 -0.444581 5 Sb py + 20 -0.258186 5 Sb py 11 0.200860 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.785993D-01 Symmetry=ag + MO Center= 8.6D-10, 8.6D-10, 8.4D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.146974 5 Sb s 5 -1.902341 5 Sb s + 34 -1.306367 5 Sb dxx 37 -1.306472 5 Sb dyy + 39 -1.306261 5 Sb dzz 28 -0.515102 5 Sb dxx + 31 -0.515067 5 Sb dyy 33 -0.515136 5 Sb dzz + 4 -0.433426 5 Sb s 3 -0.350870 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.148362D-01 Symmetry=b1u + MO Center= -2.3D-21, -2.3D-21, -8.4D-10, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.345987 5 Sb pz 18 1.201808 5 Sb pz + 15 -0.407321 5 Sb pz 12 0.176350 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.148814D-01 Symmetry=b3u + MO Center= -8.6D-10, -2.4D-21, -2.3D-21, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.345998 5 Sb px 16 1.201768 5 Sb px + 13 -0.407301 5 Sb px 10 0.176341 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.149266D-01 Symmetry=b2u + MO Center= -2.4D-21, -8.6D-10, -2.3D-21, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.346010 5 Sb py 17 1.201728 5 Sb py + 14 -0.407281 5 Sb py 11 0.176332 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.353555D-01 Symmetry=ag + MO Center= -1.4D-26, -5.2D-27, -3.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007266 5 Sb dzz 34 -0.737176 5 Sb dxx + 33 -0.329596 5 Sb dzz 37 -0.269682 5 Sb dyy + 28 0.241394 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.353578D-01 Symmetry=b2g + MO Center= 1.2D-35, -1.1D-37, 1.7D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805958 5 Sb dxz 30 -0.591125 5 Sb dxz + 24 0.198791 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.353693D-01 Symmetry=b3g + MO Center= -1.2D-37, 1.1D-35, 9.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805958 5 Sb dyz 32 -0.591124 5 Sb dyz + 26 0.198791 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.353808D-01 Symmetry=b1g + MO Center= 1.1D-35, 2.0D-36, -1.2D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805958 5 Sb dxy 29 -0.591123 5 Sb dxy + 23 0.198791 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.353831D-01 Symmetry=ag + MO Center= 1.0D-26, -5.9D-26, 1.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007018 5 Sb dyy 34 -0.737382 5 Sb dxx + 31 -0.329717 5 Sb dyy 39 -0.270044 5 Sb dzz + 28 0.241257 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.753684D-01 Symmetry=ag + MO Center= -4.2D-25, -1.4D-24, -2.9D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.705248 5 Sb s 34 -2.598700 5 Sb dxx + 37 -2.598713 5 Sb dyy 39 -2.598687 5 Sb dzz + 28 -1.095492 5 Sb dxx 31 -1.095487 5 Sb dyy + 33 -1.095496 5 Sb dzz 5 0.874264 5 Sb s + 4 -0.605267 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.009363D+01 Symmetry=ag + MO Center= 1.7D-30, 2.5D-30, -5.5D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959390 5 Sb dyy 22 -0.702347 5 Sb dxx + 27 -0.257043 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.619893D+00 Symmetry=ag + MO Center= 4.7D-10, 4.7D-10, 4.7D-10, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.177070 5 Sb s 3 0.700636 5 Sb s + 2 -0.262432 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.109032D+00 Symmetry=b1u + MO Center= -3.7D-19, -3.7D-19, -4.6D-10, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170131 5 Sb pz 12 -0.692794 5 Sb pz + 9 -0.202952 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.109031D+00 Symmetry=b3u + MO Center= -4.6D-10, -3.7D-19, -3.7D-19, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170131 5 Sb px 10 -0.692794 5 Sb px + 7 -0.202952 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.109029D+00 Symmetry=b2u + MO Center= -3.7D-19, -4.6D-10, -3.7D-19, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170131 5 Sb py 11 -0.692794 5 Sb py + 8 -0.202952 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.544060D+00 Symmetry=ag + MO Center= -2.3D-24, -8.7D-25, 3.1D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029019 5 Sb dzz 28 -0.753276 5 Sb dxx + 27 -0.378525 5 Sb dzz 22 0.277093 5 Sb dxx + 31 -0.275743 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.544060D+00 Symmetry=b2g + MO Center= -5.6D-20, 1.3D-29, -5.6D-20, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845177 5 Sb dxz 24 -0.678750 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.544058D+00 Symmetry=b3g + MO Center= 1.3D-29, -5.6D-20, -5.6D-20, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845177 5 Sb dyz 26 -0.678750 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.544056D+00 Symmetry=b1g + MO Center= -5.6D-20, -5.6D-20, 1.3D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.845177 5 Sb dxy 23 -0.678750 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.544056D+00 Symmetry=ag + MO Center= 2.3D-24, -3.2D-24, 8.8D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029009 5 Sb dyy 28 -0.753304 5 Sb dxx + 25 -0.378522 5 Sb dyy 22 0.277104 5 Sb dxx + 33 -0.275704 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.733104D-01 Symmetry=ag + MO Center= 6.9D-11, 6.9D-11, 6.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637737 5 Sb s 6 0.548050 5 Sb s + 4 0.529451 5 Sb s 3 0.236454 5 Sb s + + Vector 25 Occ=0.000000D+00 E= 1.351392D-02 Symmetry=b1u + MO Center= 9.1D-21, 9.1D-21, -6.3D-11, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.586441 5 Sb pz 21 -0.557450 5 Sb pz + 15 -0.339239 5 Sb pz 12 0.154859 5 Sb pz + + Vector 26 Occ=0.000000D+00 E= 1.353962D-02 Symmetry=b3u + MO Center= -6.3D-11, 9.0D-21, 9.0D-21, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.586540 5 Sb px 19 -0.557360 5 Sb px + 13 -0.339275 5 Sb px 10 0.154874 5 Sb px + + Vector 27 Occ=0.000000D+00 E= 1.356531D-02 Symmetry=b2u + MO Center= 9.0D-21, -6.3D-11, 9.0D-21, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.586639 5 Sb py 20 -0.557269 5 Sb py + 14 -0.339311 5 Sb py 11 0.154890 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.134231D-01 Symmetry=ag + MO Center= 7.0D-10, 7.0D-10, 7.0D-10, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.320322 5 Sb s 5 -1.854041 5 Sb s + 34 -1.384171 5 Sb dxx 37 -1.384232 5 Sb dyy + 39 -1.384110 5 Sb dzz 28 -0.563243 5 Sb dxx + 31 -0.563224 5 Sb dyy 33 -0.563262 5 Sb dzz + 4 -0.474478 5 Sb s 3 -0.349390 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.663126D-01 Symmetry=b1u + MO Center= 1.6D-23, 1.6D-23, -7.2D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.370963 5 Sb pz 21 1.252059 5 Sb pz + 15 -0.497106 5 Sb pz 12 0.217040 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.663521D-01 Symmetry=b3u + MO Center= -7.2D-10, 1.5D-23, 1.5D-23, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.370920 5 Sb px 19 1.252099 5 Sb px + 13 -0.497081 5 Sb px 10 0.217028 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.663917D-01 Symmetry=b2u + MO Center= 1.4D-23, -7.2D-10, 1.4D-23, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.370878 5 Sb py 20 1.252140 5 Sb py + 14 -0.497057 5 Sb py 11 0.217017 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.428270D-01 Symmetry=ag + MO Center= -6.9D-27, 2.7D-27, -5.0D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007472 5 Sb dzz 34 -0.737366 5 Sb dxx + 33 -0.314898 5 Sb dzz 37 -0.269803 5 Sb dyy + 28 0.230602 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.428294D-01 Symmetry=b2g + MO Center= 1.8D-36, -1.3D-38, -5.9D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806379 5 Sb dxz 30 -0.564740 5 Sb dxz + 24 0.189023 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.428416D-01 Symmetry=b3g + MO Center= -3.3D-40, 5.4D-37, -1.1D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806379 5 Sb dyz 32 -0.564739 5 Sb dyz + 26 0.189022 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.428538D-01 Symmetry=b1g + MO Center= -9.2D-36, -9.0D-36, 1.3D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806379 5 Sb dxy 29 -0.564738 5 Sb dxy + 23 0.189022 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.428562D-01 Symmetry=ag + MO Center= -1.5D-27, 1.7D-26, 6.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007282 5 Sb dyy 34 -0.737536 5 Sb dxx + 31 -0.314987 5 Sb dyy 39 -0.270049 5 Sb dzz + 28 0.230505 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.205159D-01 Symmetry=ag + MO Center= -1.2D-24, -3.3D-24, -2.4D-24, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.548369 5 Sb s 34 -2.561732 5 Sb dxx + 37 -2.561749 5 Sb dyy 39 -2.561715 5 Sb dzz + 28 -1.081175 5 Sb dxx 31 -1.081169 5 Sb dyy + 33 -1.081181 5 Sb dzz 5 0.911556 5 Sb s + 4 -0.606437 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.974 0.974 0.974 1.000 0.974 0.974 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.974 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7519 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.058604 -15.436113 -5.622491 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.058137 -15.435743 -5.622394 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.059071 -15.436483 -5.622588 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-LSD Exchange Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26213591 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.473 0.014 13.247 + 2 2 24 26 b3g -0.473 0.014 13.248 + 3 2 24 27 b2g -0.473 0.014 13.249 + 4 1 27 28 b2g -0.318 0.179 13.509 + 5 1 26 28 b3g -0.318 0.179 13.510 + 6 1 25 28 b1g -0.318 0.179 13.510 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 4.2 + 2 12 0 0.36E-01 0.36E-01 4.8 + 3 18 0 0.65E-02 0.19E-02 4.8 + 4 24 0 0.62E-03 0.18E-04 4.8 + 5 30 6 0.57E-04 0.13E-06 4.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6308.888284865918 a.u. + = 3.7519 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.230552656 a.u. 6.2737 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.59752 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05488 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.20580 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05514 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.18454 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.18454 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92641 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.15785 + ---------------------------------------------------------------------------- + Root 2 b3g 0.230570513 a.u. 6.2741 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.59753 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05488 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.18453 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.15070 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.15065 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.18455 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92640 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.15783 + ---------------------------------------------------------------------------- + Root 3 b2g 0.230588368 a.u. 6.2746 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.59754 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05489 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.18453 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.18454 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05516 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.20585 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92640 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.15782 + ---------------------------------------------------------------------------- + Root 4 b2g 0.291687921 a.u. 7.9372 eV + = 3.7630 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.96650 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18165 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.06191 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99536 + ---------------------------------------------------------------------------- + Root 5 b3g 0.291703375 a.u. 7.9377 eV + = 3.7630 + ---------------------------------------------------------------------------- + Transition Moments X -0.96675 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18175 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.06193 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99536 + ---------------------------------------------------------------------------- + Root 6 b1g 0.291718834 a.u. 7.9381 eV + = 3.7630 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.96699 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18185 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.06195 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99536 + + Target root = 1 + Target symmetry = none + Ground state energy = -6308.888284865918 + Excitation energy = 0.230552656170 + Excited state energy = -6308.657732209748 + + + Task times cpu: 32.7s wall: 32.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 338.1 + Time prior to 1st pass: 338.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6313.2303009520 -6.31D+03 1.63D-02 9.13D-01 340.5 + 9.53D-03 9.16D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6313.2454163204 -1.51D-02 7.24D-03 3.27D-03 342.9 + 4.24D-03 1.60D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6313.2470357441 -1.62D-03 2.42D-03 1.40D-03 345.3 + 1.49D-03 9.86D-04 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6313.2478282770 -7.93D-04 1.33D-04 2.30D-06 347.7 + 6.64D-05 1.31D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6313.2478301780 -1.90D-06 5.03D-06 1.24D-09 350.1 + 1.19D-05 1.56D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6313.2478301800 -2.03D-09 7.99D-07 9.69D-11 352.5 + 4.48D-07 6.89D-11 + + + Total DFT energy = -6313.247830180015 + One electron energy = -8691.460287674481 + Coulomb energy = 2542.327516027407 + Exchange-Corr. energy = -164.115058532941 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000689957 + + Total iterative time = 14.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.924109D+01 Symmetry=ag + MO Center= -1.1D-27, 1.5D-27, -4.1D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958829 5 Sb dyy 22 -0.701945 5 Sb dxx + 27 -0.256884 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.028639D+00 Symmetry=ag + MO Center= 2.6D-27, 2.6D-27, 2.6D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.200499 5 Sb s 3 0.695072 5 Sb s + 2 -0.265929 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.621789D+00 Symmetry=b1u + MO Center= -8.5D-22, -8.5D-22, 2.0D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170170 5 Sb pz 12 -0.694307 5 Sb pz + 9 -0.203476 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.621787D+00 Symmetry=b3u + MO Center= 2.0D-12, -8.5D-22, -8.5D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170171 5 Sb px 10 -0.694307 5 Sb px + 7 -0.203476 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.621785D+00 Symmetry=b2u + MO Center= -8.5D-22, 2.0D-12, -8.5D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170171 5 Sb py 11 -0.694307 5 Sb py + 8 -0.203476 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.263307D+00 Symmetry=ag + MO Center= -1.9D-25, -6.8D-26, 2.6D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023951 5 Sb dzz 28 -0.749439 5 Sb dxx + 27 -0.378138 5 Sb dzz 22 0.276763 5 Sb dxx + 31 -0.274510 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.263306D+00 Symmetry=b2g + MO Center= -7.3D-22, 2.3D-33, -7.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.836024 5 Sb dxz 24 -0.678031 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.263305D+00 Symmetry=b3g + MO Center= 2.3D-33, -7.3D-22, -7.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.836024 5 Sb dyz 26 -0.678031 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.263303D+00 Symmetry=b1g + MO Center= -7.3D-22, -7.3D-22, 2.3D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836024 5 Sb dxy 23 -0.678031 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.263303D+00 Symmetry=ag + MO Center= 1.7D-25, -2.3D-25, 6.1D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023868 5 Sb dyy 28 -0.749668 5 Sb dxx + 25 -0.378108 5 Sb dyy 22 0.276847 5 Sb dxx + 33 -0.274201 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.364934D-01 Symmetry=ag + MO Center= -4.5D-29, 1.5D-28, 4.5D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.659196 5 Sb s 4 0.522525 5 Sb s + 6 0.424735 5 Sb s 3 0.237733 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.821611D-01 Symmetry=b1u + MO Center= -7.2D-22, -7.2D-22, -4.9D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.868293 5 Sb pz 15 -0.438255 5 Sb pz + 21 -0.274322 5 Sb pz 12 0.198492 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.821445D-01 Symmetry=b3u + MO Center= -4.9D-13, -7.3D-22, -7.3D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.868356 5 Sb px 13 -0.438276 5 Sb px + 19 -0.274252 5 Sb px 10 0.198501 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.821280D-01 Symmetry=b2u + MO Center= -7.3D-22, -4.9D-13, -7.3D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.868419 5 Sb py 14 -0.438297 5 Sb py + 20 -0.274183 5 Sb py 11 0.198510 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.476274D-02 Symmetry=ag + MO Center= -5.4D-10, -5.4D-10, -1.5D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.880328 5 Sb s 5 -1.921244 5 Sb s + 34 -1.180573 5 Sb dxx 37 -1.180709 5 Sb dyy + 39 -1.180436 5 Sb dzz 28 -0.466893 5 Sb dxx + 31 -0.466848 5 Sb dyy 33 -0.466937 5 Sb dzz + 4 -0.399692 5 Sb s 3 -0.345351 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.263360D-01 Symmetry=b1u + MO Center= 8.9D-20, 8.9D-20, 1.5D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.342813 5 Sb pz 18 1.212230 5 Sb pz + 15 -0.412167 5 Sb pz 12 0.179012 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.263851D-01 Symmetry=b3u + MO Center= 5.4D-10, 3.3D-20, 3.3D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.342827 5 Sb px 16 1.212185 5 Sb px + 13 -0.412145 5 Sb px 10 0.179002 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.264341D-01 Symmetry=b2u + MO Center= 3.3D-20, 5.4D-10, 3.3D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.342841 5 Sb py 17 1.212140 5 Sb py + 14 -0.412122 5 Sb py 11 0.178991 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.076984D-01 Symmetry=ag + MO Center= 4.0D-28, 4.6D-27, 4.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007247 5 Sb dzz 34 -0.737139 5 Sb dxx + 33 -0.331006 5 Sb dzz 37 -0.269646 5 Sb dyy + 28 0.242440 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.077007D-01 Symmetry=b2g + MO Center= -6.2D-34, 4.2D-35, -3.8D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805895 5 Sb dxz 30 -0.593666 5 Sb dxz + 24 0.200372 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.077123D-01 Symmetry=b3g + MO Center= -4.2D-35, -6.6D-34, -2.9D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805895 5 Sb dyz 32 -0.593665 5 Sb dyz + 26 0.200372 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.077239D-01 Symmetry=b1g + MO Center= -2.6D-34, -3.2D-34, -3.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805895 5 Sb dxy 29 -0.593664 5 Sb dxy + 23 0.200372 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.077262D-01 Symmetry=ag + MO Center= -2.0D-26, 4.0D-26, -1.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006967 5 Sb dyy 34 -0.737369 5 Sb dxx + 31 -0.331141 5 Sb dyy 39 -0.270061 5 Sb dzz + 28 0.242286 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.151131D-01 Symmetry=ag + MO Center= 4.2D-24, 2.9D-24, 7.8D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.881059 5 Sb s 34 -2.621769 5 Sb dxx + 37 -2.621782 5 Sb dyy 39 -2.621756 5 Sb dzz + 28 -1.016465 5 Sb dxx 31 -1.016461 5 Sb dyy + 33 -1.016470 5 Sb dzz 5 0.688937 5 Sb s + 4 -0.451094 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.923888D+01 Symmetry=ag + MO Center= -6.3D-28, 8.9D-28, -2.4D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958848 5 Sb dyy 22 -0.701958 5 Sb dxx + 27 -0.256890 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.023517D+00 Symmetry=ag + MO Center= -1.1D-27, -1.1D-27, -1.1D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194767 5 Sb s 3 0.694699 5 Sb s + 2 -0.265955 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.616098D+00 Symmetry=b1u + MO Center= -9.3D-22, -9.3D-22, 2.2D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171424 5 Sb pz 12 -0.694826 5 Sb pz + 9 -0.203613 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.616096D+00 Symmetry=b3u + MO Center= 2.2D-12, -9.3D-22, -9.3D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171424 5 Sb px 10 -0.694826 5 Sb px + 7 -0.203613 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.616095D+00 Symmetry=b2u + MO Center= -9.3D-22, 2.2D-12, -9.3D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171424 5 Sb py 11 -0.694826 5 Sb py + 8 -0.203613 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.251530D+00 Symmetry=ag + MO Center= -1.6D-25, -5.8D-26, 2.2D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027338 5 Sb dzz 28 -0.751959 5 Sb dxx + 27 -0.379237 5 Sb dzz 22 0.277582 5 Sb dxx + 31 -0.275379 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.251530D+00 Symmetry=b2g + MO Center= -7.8D-22, 2.7D-33, -7.7D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842119 5 Sb dxz 24 -0.680008 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.251528D+00 Symmetry=b3g + MO Center= 2.7D-33, -7.8D-22, -7.7D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842119 5 Sb dyz 26 -0.680008 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.251526D+00 Symmetry=b1g + MO Center= -7.7D-22, -7.7D-22, 2.7D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842120 5 Sb dxy 23 -0.680009 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.251526D+00 Symmetry=ag + MO Center= 1.4D-25, -2.0D-25, 5.3D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027278 5 Sb dyy 28 -0.752125 5 Sb dxx + 25 -0.379214 5 Sb dyy 22 0.277643 5 Sb dxx + 33 -0.275154 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.481135D-01 Symmetry=ag + MO Center= 1.1D-27, 1.7D-27, 5.4D-28, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673878 5 Sb s 4 0.583937 5 Sb s + 6 0.466577 5 Sb s 3 0.248139 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.357949D-02 Symmetry=b1u + MO Center= -8.0D-22, -8.0D-22, -5.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.869955 5 Sb pz 15 -0.436692 5 Sb pz + 21 -0.272477 5 Sb pz 12 0.197457 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-8.356037D-02 Symmetry=b3u + MO Center= -5.1D-13, -8.1D-22, -8.1D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.870013 5 Sb px 13 -0.436711 5 Sb px + 19 -0.272413 5 Sb px 10 0.197465 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.354126D-02 Symmetry=b2u + MO Center= -8.1D-22, -5.1D-13, -8.1D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.870071 5 Sb py 14 -0.436730 5 Sb py + 20 -0.272349 5 Sb py 11 0.197474 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.636149D-01 Symmetry=ag + MO Center= -1.1D-09, -1.1D-09, -4.3D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923736 5 Sb s 5 -1.882566 5 Sb s + 34 -1.199702 5 Sb dxx 37 -1.199813 5 Sb dyy + 39 -1.199592 5 Sb dzz 28 -0.501000 5 Sb dxx + 31 -0.500965 5 Sb dyy 33 -0.501035 5 Sb dzz + 4 -0.446616 5 Sb s 3 -0.345571 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.093695D-01 Symmetry=b1u + MO Center= 2.2D-19, 2.2D-19, 4.3D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.343187 5 Sb pz 18 1.211031 5 Sb pz + 15 -0.410267 5 Sb pz 12 0.177956 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.094164D-01 Symmetry=b3u + MO Center= 1.1D-09, 5.6D-20, 5.6D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.343200 5 Sb px 16 1.210990 5 Sb px + 13 -0.410246 5 Sb px 10 0.177946 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.094634D-01 Symmetry=b2u + MO Center= 5.6D-20, 1.1D-09, 5.6D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.343213 5 Sb py 17 1.210948 5 Sb py + 14 -0.410225 5 Sb py 11 0.177937 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.147099D-01 Symmetry=ag + MO Center= 1.3D-26, 4.8D-27, 1.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007449 5 Sb dzz 34 -0.737285 5 Sb dxx + 33 -0.320311 5 Sb dzz 37 -0.269730 5 Sb dyy + 28 0.234599 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.147126D-01 Symmetry=b2g + MO Center= 5.6D-34, 3.7D-36, 8.1D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806265 5 Sb dxz 30 -0.574480 5 Sb dxz + 24 0.193263 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.147263D-01 Symmetry=b3g + MO Center= -3.7D-36, 5.2D-34, -2.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806265 5 Sb dyz 32 -0.574479 5 Sb dyz + 26 0.193263 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.147401D-01 Symmetry=b1g + MO Center= 4.0D-35, 8.1D-35, -3.8D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806265 5 Sb dxy 29 -0.574477 5 Sb dxy + 23 0.193262 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.147427D-01 Symmetry=ag + MO Center= 1.3D-26, -4.1D-28, -3.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007178 5 Sb dyy 34 -0.737524 5 Sb dxx + 31 -0.320436 5 Sb dyy 39 -0.270087 5 Sb dzz + 28 0.234461 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.963690D-01 Symmetry=ag + MO Center= -1.6D-24, 1.4D-24, -2.2D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.833146 5 Sb s 34 -2.604762 5 Sb dxx + 37 -2.604782 5 Sb dyy 39 -2.604743 5 Sb dzz + 28 -0.978125 5 Sb dxx 31 -0.978118 5 Sb dyy + 33 -0.978131 5 Sb dzz 5 0.647328 5 Sb s + 4 -0.398556 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7514 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.082297 -15.541008 -5.541290 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.081773 -15.540582 -5.541191 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.082823 -15.541433 -5.541389 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Gill 1996 Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.348 -0.084 7.198 + 2 2 24 26 b3g -0.348 -0.084 7.199 + 3 2 24 27 b2g -0.348 -0.084 7.199 + 4 1 27 28 b2g -0.182 0.085 7.262 + 5 1 26 28 b3g -0.182 0.085 7.263 + 6 1 25 28 b1g -0.182 0.085 7.263 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 5.0 + 2 12 0 0.10E-01 0.21E-01 6.4 + 3 18 3 0.24E-03 0.97E-04 6.4 + 4 21 6 0.23E-04 0.16E-07 4.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6313.247830180015 a.u. + = 3.7514 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.243779856 a.u. 6.6336 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.00002 Z -0.45412 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03352 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05719 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22526 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06036 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.20199 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.20200 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92720 + ---------------------------------------------------------------------------- + Root 2 b3g 0.243797127 a.u. 6.6341 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.45432 Y 0.00004 Z -0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03355 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05718 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20199 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16496 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16490 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20200 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92719 + ---------------------------------------------------------------------------- + Root 3 b2g 0.243814393 a.u. 6.6345 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y 0.45453 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03358 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05717 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20199 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20200 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06038 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22533 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92718 + ---------------------------------------------------------------------------- + Root 4 b2g 0.263136503 a.u. 7.1603 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 1.00859 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17845 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99905 + ---------------------------------------------------------------------------- + Root 5 b3g 0.263153273 a.u. 7.1608 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 1.00890 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17857 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99905 + ---------------------------------------------------------------------------- + Root 6 b1g 0.263170049 a.u. 7.1612 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z 1.00921 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17869 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99906 + + Target root = 1 + Target symmetry = none + Ground state energy = -6313.247830180015 + Excitation energy = 0.243779856197 + Excited state energy = -6313.004050323817 + + + Task times cpu: 39.3s wall: 39.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 377.3 + Time prior to 1st pass: 377.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6311.9680936135 -6.31D+03 1.51D-02 8.50D-01 379.7 + 7.83D-03 8.53D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6311.9806597671 -1.26D-02 7.63D-03 2.88D-03 382.2 + 5.01D-03 1.45D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6311.9819209167 -1.26D-03 2.84D-03 1.60D-03 384.6 + 1.87D-03 1.03D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6311.9829670750 -1.05D-03 1.78D-04 2.71D-06 387.0 + 1.03D-04 1.22D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6311.9829697367 -2.66D-06 9.25D-06 9.14D-09 389.4 + 9.24D-06 4.12D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6311.9829697459 -9.23D-09 1.42D-07 3.83D-11 391.8 + 1.35D-07 2.84D-11 + + + Total DFT energy = -6311.982969745915 + One electron energy = -8690.850493999225 + Coulomb energy = 2541.701047280200 + Exchange-Corr. energy = -162.833523026891 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000697665 + + Total iterative time = 14.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.921920D+01 Symmetry=ag + MO Center= -9.5D-28, 1.3D-27, -4.3D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958773 5 Sb dyy 22 -0.701903 5 Sb dxx + 27 -0.256870 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.030947D+00 Symmetry=ag + MO Center= -1.4D-27, -1.2D-27, -1.3D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195329 5 Sb s 3 0.695804 5 Sb s + 2 -0.265483 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.622464D+00 Symmetry=b1u + MO Center= -8.2D-22, -8.2D-22, 2.0D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170125 5 Sb pz 12 -0.694271 5 Sb pz + 9 -0.203500 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.622462D+00 Symmetry=b3u + MO Center= 2.0D-12, -8.2D-22, -8.2D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170125 5 Sb px 10 -0.694271 5 Sb px + 7 -0.203500 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.622460D+00 Symmetry=b2u + MO Center= -8.2D-22, 2.0D-12, -8.2D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170125 5 Sb py 11 -0.694271 5 Sb py + 8 -0.203500 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.262762D+00 Symmetry=ag + MO Center= -1.8D-25, -6.7D-26, 2.5D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023928 5 Sb dzz 28 -0.749413 5 Sb dxx + 27 -0.378265 5 Sb dzz 22 0.276852 5 Sb dxx + 31 -0.274513 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.262762D+00 Symmetry=b2g + MO Center= -7.0D-22, 2.2D-33, -7.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.835977 5 Sb dxz 24 -0.678256 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.262760D+00 Symmetry=b3g + MO Center= 2.2D-33, -7.0D-22, -7.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.835977 5 Sb dyz 26 -0.678257 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.262759D+00 Symmetry=b1g + MO Center= -7.0D-22, -7.0D-22, 2.2D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.835978 5 Sb dxy 23 -0.678257 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.262759D+00 Symmetry=ag + MO Center= 1.6D-25, -2.2D-25, 5.9D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023839 5 Sb dyy 28 -0.749656 5 Sb dxx + 25 -0.378232 5 Sb dyy 22 0.276942 5 Sb dxx + 33 -0.274184 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.353022D-01 Symmetry=ag + MO Center= -5.2D-10, -5.2D-10, -5.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663442 5 Sb s 4 0.513568 5 Sb s + 6 0.431323 5 Sb s 3 0.237408 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.814070D-01 Symmetry=b1u + MO Center= -1.1D-19, -1.1D-19, 5.1D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.857538 5 Sb pz 15 -0.434650 5 Sb pz + 21 -0.286188 5 Sb pz 12 0.196923 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.813903D-01 Symmetry=b3u + MO Center= 5.1D-10, -1.1D-19, -1.1D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.857602 5 Sb px 13 -0.434672 5 Sb px + 19 -0.286117 5 Sb px 10 0.196932 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.813735D-01 Symmetry=b2u + MO Center= -1.1D-19, 5.1D-10, -1.1D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.857666 5 Sb py 14 -0.434694 5 Sb py + 20 -0.286047 5 Sb py 11 0.196942 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.090981D-02 Symmetry=ag + MO Center= -9.8D-10, -9.8D-10, -1.9D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.950318 5 Sb s 5 -1.908646 5 Sb s + 34 -1.212408 5 Sb dxx 37 -1.212535 5 Sb dyy + 39 -1.212280 5 Sb dzz 28 -0.484087 5 Sb dxx + 31 -0.484045 5 Sb dyy 33 -0.484129 5 Sb dzz + 4 -0.414759 5 Sb s 3 -0.346149 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.156165D-01 Symmetry=b1u + MO Center= 1.2D-19, 1.2D-19, 1.9D-09, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340334 5 Sb pz 18 1.219862 5 Sb pz + 15 -0.416096 5 Sb pz 12 0.180791 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.156633D-01 Symmetry=b3u + MO Center= 9.8D-10, 6.7D-20, 6.7D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340349 5 Sb px 16 1.219818 5 Sb px + 13 -0.416073 5 Sb px 10 0.180781 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.157100D-01 Symmetry=b2u + MO Center= 6.6D-20, 9.8D-10, 6.6D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340364 5 Sb py 17 1.219773 5 Sb py + 14 -0.416050 5 Sb py 11 0.180770 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.097390D-01 Symmetry=ag + MO Center= -2.0D-26, 8.5D-27, -7.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007244 5 Sb dzz 34 -0.737136 5 Sb dxx + 33 -0.331077 5 Sb dzz 37 -0.269651 5 Sb dyy + 28 0.242491 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.097413D-01 Symmetry=b2g + MO Center= 6.4D-35, -3.9D-35, -1.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805892 5 Sb dxz 30 -0.593793 5 Sb dxz + 24 0.200477 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.097530D-01 Symmetry=b3g + MO Center= 4.1D-35, 1.8D-34, -2.9D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805892 5 Sb dyz 32 -0.593792 5 Sb dyz + 26 0.200477 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.097647D-01 Symmetry=b1g + MO Center= -2.8D-34, -6.5D-36, 2.5D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805892 5 Sb dxy 29 -0.593791 5 Sb dxy + 23 0.200476 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.097670D-01 Symmetry=ag + MO Center= -1.4D-26, -1.5D-25, 2.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006966 5 Sb dyy 34 -0.737368 5 Sb dxx + 31 -0.331212 5 Sb dyy 39 -0.270055 5 Sb dzz + 28 0.242339 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.125869D-01 Symmetry=ag + MO Center= -3.2D-24, -1.6D-24, -5.3D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.829695 5 Sb s 34 -2.611062 5 Sb dxx + 37 -2.611077 5 Sb dyy 39 -2.611048 5 Sb dzz + 28 -1.019000 5 Sb dxx 31 -1.018995 5 Sb dyy + 33 -1.019005 5 Sb dzz 5 0.717021 5 Sb s + 4 -0.460600 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.921704D+01 Symmetry=ag + MO Center= -9.2D-28, 1.1D-27, -3.0D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958792 5 Sb dyy 22 -0.701916 5 Sb dxx + 27 -0.256876 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.025555D+00 Symmetry=ag + MO Center= 1.9D-11, 1.9D-11, 1.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189745 5 Sb s 3 0.695400 5 Sb s + 2 -0.265506 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.616556D+00 Symmetry=b1u + MO Center= -1.7D-21, -1.7D-21, -1.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171329 5 Sb pz 12 -0.694766 5 Sb pz + 9 -0.203630 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.616554D+00 Symmetry=b3u + MO Center= -1.7D-11, -1.7D-21, -1.7D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171329 5 Sb px 10 -0.694766 5 Sb px + 7 -0.203630 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.616552D+00 Symmetry=b2u + MO Center= -1.7D-21, -1.7D-11, -1.7D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171329 5 Sb py 11 -0.694766 5 Sb py + 8 -0.203630 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.251030D+00 Symmetry=ag + MO Center= -1.6D-25, -5.8D-26, 2.2D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027211 5 Sb dzz 28 -0.751861 5 Sb dxx + 27 -0.379327 5 Sb dzz 22 0.277646 5 Sb dxx + 31 -0.275351 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.251029D+00 Symmetry=b2g + MO Center= -7.5D-22, 1.2D-32, -7.5D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841888 5 Sb dxz 24 -0.680169 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.251027D+00 Symmetry=b3g + MO Center= 1.2D-32, -7.5D-22, -7.5D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841888 5 Sb dyz 26 -0.680169 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.251026D+00 Symmetry=b1g + MO Center= -7.5D-22, -7.5D-22, 1.2D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841889 5 Sb dxy 23 -0.680169 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.251025D+00 Symmetry=ag + MO Center= 1.4D-25, -2.0D-25, 5.2D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027148 5 Sb dyy 28 -0.752035 5 Sb dxx + 25 -0.379303 5 Sb dyy 22 0.277710 5 Sb dxx + 33 -0.275113 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.517806D-01 Symmetry=ag + MO Center= -3.1D-27, -3.1D-27, -1.3D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.641542 5 Sb s 4 0.574204 5 Sb s + 6 0.547005 5 Sb s 3 0.242326 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.535371D-02 Symmetry=b1u + MO Center= -6.7D-22, -6.7D-22, -5.5D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.792944 5 Sb pz 15 -0.410468 5 Sb pz + 21 -0.355496 5 Sb pz 12 0.186077 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.533395D-02 Symmetry=b3u + MO Center= -5.5D-13, -6.8D-22, -6.8D-22, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.793019 5 Sb px 13 -0.410494 5 Sb px + 19 -0.355418 5 Sb px 10 0.186088 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.531420D-02 Symmetry=b2u + MO Center= -6.8D-22, -5.5D-13, -6.8D-22, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.793094 5 Sb py 14 -0.410519 5 Sb py + 20 -0.355340 5 Sb py 11 0.186099 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.295820D-01 Symmetry=ag + MO Center= -3.9D-27, 1.8D-26, 1.0D-27, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.030876 5 Sb s 5 -1.879333 5 Sb s + 34 -1.251506 5 Sb dxx 37 -1.251593 5 Sb dyy + 39 -1.251418 5 Sb dzz 28 -0.522341 5 Sb dxx + 31 -0.522314 5 Sb dyy 33 -0.522368 5 Sb dzz + 4 -0.467476 5 Sb s 3 -0.349863 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.663255D-01 Symmetry=b1u + MO Center= 9.1D-11, 9.1D-11, 5.1D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.323638 5 Sb pz 18 1.262798 5 Sb pz + 15 -0.436759 5 Sb pz 12 0.189958 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.663708D-01 Symmetry=b3u + MO Center= 6.3D-11, 9.1D-11, 9.1D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.323660 5 Sb px 16 1.262752 5 Sb px + 13 -0.436735 5 Sb px 10 0.189947 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.664162D-01 Symmetry=b2u + MO Center= 9.1D-11, 6.3D-11, 9.1D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.323681 5 Sb py 17 1.262705 5 Sb py + 14 -0.436711 5 Sb py 11 0.189936 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.039361D-01 Symmetry=ag + MO Center= -2.6D-11, -3.5D-12, -4.7D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007420 5 Sb dzz 34 -0.737302 5 Sb dxx + 33 -0.320725 5 Sb dzz 37 -0.269758 5 Sb dyy + 28 0.234882 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.039385D-01 Symmetry=b2g + MO Center= -9.1D-11, 4.4D-23, -9.1D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806254 5 Sb dxz 30 -0.575202 5 Sb dxz + 24 0.193588 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.039510D-01 Symmetry=b3g + MO Center= 4.4D-23, -9.1D-11, -9.1D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806254 5 Sb dyz 32 -0.575201 5 Sb dyz + 26 0.193587 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.039634D-01 Symmetry=b1g + MO Center= -9.1D-11, -9.1D-11, 4.4D-23, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806254 5 Sb dxy 29 -0.575200 5 Sb dxy + 23 0.193587 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.039658D-01 Symmetry=ag + MO Center= -2.6D-11, -4.9D-11, -3.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007195 5 Sb dyy 34 -0.737499 5 Sb dxx + 31 -0.320828 5 Sb dyy 39 -0.270057 5 Sb dzz + 28 0.234768 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.786498D-01 Symmetry=ag + MO Center= -6.7D-12, -6.7D-12, 6.4D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.749920 5 Sb s 34 -2.589545 5 Sb dxx + 37 -2.589562 5 Sb dyy 39 -2.589529 5 Sb dzz + 28 -0.992824 5 Sb dxx 31 -0.992818 5 Sb dyy + 33 -0.992829 5 Sb dzz 5 0.706263 5 Sb s + 4 -0.432233 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.282916 -15.687502 -5.595414 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.282384 -15.687066 -5.595318 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.283449 -15.687939 -5.595510 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.352 -0.095 6.978 + 2 2 24 26 b3g -0.352 -0.095 6.978 + 3 2 24 27 b2g -0.352 -0.095 6.979 + 4 1 27 28 b2g -0.181 0.081 7.137 + 5 1 26 28 b3g -0.181 0.081 7.138 + 6 1 25 28 b1g -0.181 0.081 7.138 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.11E+00 0.10+100 5.0 + 2 12 0 0.11E-01 0.27E-01 6.4 + 3 18 3 0.18E-03 0.11E-03 6.4 + 4 21 6 0.81E-05 0.79E-08 4.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6311.982969745915 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.249937264 a.u. 6.8011 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.00011 Y -0.00005 Z 0.40706 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02761 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05812 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22615 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06059 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20279 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20280 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92620 + ---------------------------------------------------------------------------- + Root 2 b3g 0.249955967 a.u. 6.8017 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.40729 Y -0.00011 Z 0.00011 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02764 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05811 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20279 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16562 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16556 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20281 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92620 + ---------------------------------------------------------------------------- + Root 3 b2g 0.249974666 a.u. 6.8022 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.00011 Y 0.40752 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02768 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05809 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20280 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20281 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06063 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22624 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92620 + ---------------------------------------------------------------------------- + Root 4 b2g 0.263012400 a.u. 7.1569 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y 1.04131 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19013 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99836 + ---------------------------------------------------------------------------- + Root 5 b3g 0.263030169 a.u. 7.1574 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X 1.04162 Y 0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19026 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99835 + ---------------------------------------------------------------------------- + Root 6 b1g 0.263047942 a.u. 7.1579 eV + = 3.7522 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z -1.04193 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19038 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99833 + + Target root = 1 + Target symmetry = none + Ground state energy = -6311.982969745915 + Excitation energy = 0.249937263940 + Excited state energy = -6311.733032481975 + + + Task times cpu: 39.3s wall: 39.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 416.6 + Time prior to 1st pass: 416.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.1889038648 -6.31D+03 1.51D-02 7.61D-01 419.0 + 7.71D-03 7.64D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6312.2013143524 -1.24D-02 7.33D-03 2.79D-03 421.4 + 5.40D-03 1.42D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6312.2025274354 -1.21D-03 2.74D-03 1.51D-03 423.8 + 2.00D-03 9.94D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6312.2035152544 -9.88D-04 1.69D-04 2.44D-06 426.2 + 1.13D-04 1.15D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6312.2035176934 -2.44D-06 9.21D-06 1.00D-08 428.6 + 9.90D-06 4.41D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6312.2035177031 -9.66D-09 9.21D-08 4.15D-11 431.0 + 7.34D-08 3.42D-11 + + + Total DFT energy = -6312.203517703052 + One electron energy = -8690.915170025899 + Coulomb energy = 2541.769447275067 + Exchange-Corr. energy = -163.057794952220 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000696465 + + Total iterative time = 14.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.921642D+01 Symmetry=ag + MO Center= -1.2D-27, 1.6D-27, -4.2D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958800 5 Sb dyy 22 -0.701924 5 Sb dxx + 27 -0.256875 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.031094D+00 Symmetry=ag + MO Center= 3.1D-11, 3.1D-11, 3.1D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193809 5 Sb s 3 0.695475 5 Sb s + 2 -0.265396 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.621785D+00 Symmetry=b1u + MO Center= -2.5D-21, -2.5D-21, -2.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170225 5 Sb pz 12 -0.694211 5 Sb pz + 9 -0.203471 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.621783D+00 Symmetry=b3u + MO Center= -2.9D-11, -2.5D-21, -2.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170225 5 Sb px 10 -0.694211 5 Sb px + 7 -0.203471 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.621782D+00 Symmetry=b2u + MO Center= -2.5D-21, -2.9D-11, -2.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170225 5 Sb py 11 -0.694211 5 Sb py + 8 -0.203471 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.261219D+00 Symmetry=ag + MO Center= -2.2D-25, -8.3D-26, 3.1D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023974 5 Sb dzz 28 -0.749429 5 Sb dxx + 27 -0.378216 5 Sb dzz 22 0.276810 5 Sb dxx + 31 -0.274543 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.261219D+00 Symmetry=b2g + MO Center= -8.0D-22, 1.4D-32, -8.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.836051 5 Sb dxz 24 -0.678167 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.261218D+00 Symmetry=b3g + MO Center= 1.4D-32, -8.0D-22, -8.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.836051 5 Sb dyz 26 -0.678167 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.261216D+00 Symmetry=b1g + MO Center= -8.0D-22, -8.0D-22, 1.4D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836052 5 Sb dxy 23 -0.678167 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.261216D+00 Symmetry=ag + MO Center= 2.0D-25, -2.7D-25, 7.2D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023875 5 Sb dyy 28 -0.749700 5 Sb dxx + 25 -0.378180 5 Sb dyy 22 0.276910 5 Sb dxx + 33 -0.274176 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.337901D-01 Symmetry=ag + MO Center= -8.1D-10, -8.1D-10, -8.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.661659 5 Sb s 4 0.511589 5 Sb s + 6 0.422042 5 Sb s 3 0.236762 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.805379D-01 Symmetry=b1u + MO Center= -2.1D-19, -2.1D-19, 8.1D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.859163 5 Sb pz 15 -0.435060 5 Sb pz + 21 -0.284401 5 Sb pz 12 0.197052 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.805212D-01 Symmetry=b3u + MO Center= 8.1D-10, -2.1D-19, -2.1D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.859227 5 Sb px 13 -0.435081 5 Sb px + 19 -0.284331 5 Sb px 10 0.197061 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.805045D-01 Symmetry=b2u + MO Center= -2.1D-19, 8.1D-10, -2.1D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.859291 5 Sb py 14 -0.435103 5 Sb py + 20 -0.284261 5 Sb py 11 0.197071 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.485145D-02 Symmetry=ag + MO Center= -2.4D-09, -2.4D-09, -3.7D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.941459 5 Sb s 5 -1.911211 5 Sb s + 34 -1.208460 5 Sb dxx 37 -1.208594 5 Sb dyy + 39 -1.208326 5 Sb dzz 28 -0.481358 5 Sb dxx + 31 -0.481314 5 Sb dyy 33 -0.481402 5 Sb dzz + 4 -0.412035 5 Sb s 3 -0.346077 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.182669D-01 Symmetry=b1u + MO Center= 3.0D-19, 3.0D-19, 3.7D-09, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340715 5 Sb pz 18 1.218718 5 Sb pz + 15 -0.415401 5 Sb pz 12 0.180436 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.183135D-01 Symmetry=b3u + MO Center= 2.4D-09, 2.0D-19, 2.0D-19, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340729 5 Sb px 16 1.218673 5 Sb px + 13 -0.415378 5 Sb px 10 0.180426 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.183601D-01 Symmetry=b2u + MO Center= 2.0D-19, 2.4D-09, 2.0D-19, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340744 5 Sb py 17 1.218628 5 Sb py + 14 -0.415355 5 Sb py 11 0.180415 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.093925D-01 Symmetry=ag + MO Center= 2.4D-26, 3.0D-26, -8.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007252 5 Sb dzz 34 -0.737135 5 Sb dxx + 33 -0.330952 5 Sb dzz 37 -0.269644 5 Sb dyy + 28 0.242404 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.093948D-01 Symmetry=b2g + MO Center= -9.1D-34, -5.2D-35, -8.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805897 5 Sb dxz 30 -0.593573 5 Sb dxz + 24 0.200364 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.094065D-01 Symmetry=b3g + MO Center= -2.3D-36, -8.3D-34, 6.9D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805897 5 Sb dyz 32 -0.593572 5 Sb dyz + 26 0.200363 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.094183D-01 Symmetry=b1g + MO Center= 5.3D-34, -5.8D-34, 2.6D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805897 5 Sb dxy 29 -0.593571 5 Sb dxy + 23 0.200363 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.094206D-01 Symmetry=ag + MO Center= 4.8D-26, 1.1D-25, -1.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006965 5 Sb dyy 34 -0.737373 5 Sb dxx + 31 -0.331091 5 Sb dyy 39 -0.270063 5 Sb dzz + 28 0.242246 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.147695D-01 Symmetry=ag + MO Center= 1.0D-24, 3.0D-25, -1.3D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.837861 5 Sb s 34 -2.612989 5 Sb dxx + 37 -2.613004 5 Sb dyy 39 -2.612975 5 Sb dzz + 28 -1.020667 5 Sb dxx 31 -1.020662 5 Sb dyy + 33 -1.020672 5 Sb dzz 5 0.716894 5 Sb s + 4 -0.461844 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.921430D+01 Symmetry=ag + MO Center= -1.2D-27, 1.5D-27, -4.3D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958819 5 Sb dyy 22 -0.701938 5 Sb dxx + 27 -0.256881 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.026105D+00 Symmetry=ag + MO Center= 2.3D-11, 2.3D-11, 2.3D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.187099 5 Sb s 3 0.694952 5 Sb s + 2 -0.265389 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.616388D+00 Symmetry=b1u + MO Center= -2.2D-21, -2.2D-21, -2.1D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171431 5 Sb pz 12 -0.694706 5 Sb pz + 9 -0.203601 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.616386D+00 Symmetry=b3u + MO Center= -2.1D-11, -2.2D-21, -2.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171431 5 Sb px 10 -0.694706 5 Sb px + 7 -0.203601 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.616384D+00 Symmetry=b2u + MO Center= -2.2D-21, -2.1D-11, -2.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171431 5 Sb py 11 -0.694706 5 Sb py + 8 -0.203601 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.250033D+00 Symmetry=ag + MO Center= -2.0D-25, -7.4D-26, 2.7D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027427 5 Sb dzz 28 -0.752003 5 Sb dxx + 27 -0.379335 5 Sb dzz 22 0.277646 5 Sb dxx + 31 -0.275424 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.250033D+00 Symmetry=b2g + MO Center= -8.7D-22, 1.5D-32, -8.7D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842266 5 Sb dxz 24 -0.680180 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.250031D+00 Symmetry=b3g + MO Center= 1.5D-32, -8.7D-22, -8.7D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842267 5 Sb dyz 26 -0.680180 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.250029D+00 Symmetry=b1g + MO Center= -8.7D-22, -8.7D-22, 1.5D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842267 5 Sb dxy 23 -0.680180 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.250029D+00 Symmetry=ag + MO Center= 1.8D-25, -2.5D-25, 6.7D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027355 5 Sb dyy 28 -0.752201 5 Sb dxx + 25 -0.379308 5 Sb dyy 22 0.277719 5 Sb dxx + 33 -0.275154 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.460119D-01 Symmetry=ag + MO Center= -4.7D-10, -4.7D-10, -4.7D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636426 5 Sb s 4 0.573444 5 Sb s + 6 0.567603 5 Sb s 3 0.241319 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.086647D-02 Symmetry=b1u + MO Center= -9.6D-20, -9.6D-20, 4.6D-10, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.774856 5 Sb pz 15 -0.404043 5 Sb pz + 21 -0.374335 5 Sb pz 12 0.183231 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.084608D-02 Symmetry=b3u + MO Center= 4.6D-10, -9.6D-20, -9.6D-20, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.774934 5 Sb px 13 -0.404070 5 Sb px + 19 -0.374254 5 Sb px 10 0.183243 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.082568D-02 Symmetry=b2u + MO Center= -9.6D-20, 4.6D-10, -9.6D-20, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.775013 5 Sb py 14 -0.404097 5 Sb py + 20 -0.374173 5 Sb py 11 0.183255 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.270991D-01 Symmetry=ag + MO Center= -7.5D-10, -7.5D-10, -8.0D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.076109 5 Sb s 5 -1.872322 5 Sb s + 34 -1.272906 5 Sb dxx 37 -1.272988 5 Sb dyy + 39 -1.272824 5 Sb dzz 28 -0.534017 5 Sb dxx + 31 -0.533991 5 Sb dyy 33 -0.534042 5 Sb dzz + 4 -0.479336 5 Sb s 3 -0.350864 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.640124D-01 Symmetry=b1u + MO Center= 2.9D-20, 2.9D-20, 8.2D-10, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.318434 5 Sb pz 18 1.273977 5 Sb pz + 15 -0.442452 5 Sb pz 12 0.192498 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.640573D-01 Symmetry=b3u + MO Center= 7.7D-10, 2.7D-20, 2.7D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.318457 5 Sb px 16 1.273929 5 Sb px + 13 -0.442427 5 Sb px 10 0.192487 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.641022D-01 Symmetry=b2u + MO Center= 2.7D-20, 7.6D-10, 2.7D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.318481 5 Sb py 17 1.273882 5 Sb py + 14 -0.442402 5 Sb py 11 0.192475 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.097227D-01 Symmetry=ag + MO Center= -3.3D-26, -2.3D-26, 6.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007428 5 Sb dzz 34 -0.737308 5 Sb dxx + 33 -0.320055 5 Sb dzz 37 -0.269766 5 Sb dyy + 28 0.234388 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.097252D-01 Symmetry=b2g + MO Center= -2.0D-34, 1.3D-35, 1.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806272 5 Sb dxz 30 -0.573997 5 Sb dxz + 24 0.193111 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.097378D-01 Symmetry=b3g + MO Center= 1.2D-35, -2.4D-34, -1.9D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806272 5 Sb dyz 32 -0.573996 5 Sb dyz + 26 0.193110 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.097505D-01 Symmetry=b1g + MO Center= -1.3D-34, 1.4D-34, -9.1D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806272 5 Sb dxy 29 -0.573995 5 Sb dxy + 23 0.193110 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.097529D-01 Symmetry=ag + MO Center= -5.5D-28, 6.7D-26, -4.8D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007206 5 Sb dyy 34 -0.737506 5 Sb dxx + 31 -0.320155 5 Sb dyy 39 -0.270053 5 Sb dzz + 28 0.234278 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.819652D-01 Symmetry=ag + MO Center= -2.4D-24, -2.4D-25, 1.3D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.710880 5 Sb s 34 -2.580199 5 Sb dxx + 37 -2.580216 5 Sb dyy 39 -2.580182 5 Sb dzz + 28 -0.990052 5 Sb dxx 31 -0.990046 5 Sb dyy + 33 -0.990057 5 Sb dzz 5 0.721170 5 Sb s + 4 -0.431555 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.998 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.270626 -15.669304 -5.601323 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.270093 -15.668869 -5.601224 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.271160 -15.669739 -5.601421 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.346 -0.091 6.943 + 2 2 24 26 b3g -0.346 -0.091 6.943 + 3 2 24 27 b2g -0.346 -0.091 6.944 + 4 1 27 28 b2g -0.181 0.085 7.221 + 5 1 26 28 b3g -0.181 0.085 7.221 + 6 1 25 28 b1g -0.181 0.085 7.222 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 5.0 + 2 12 0 0.13E-01 0.20E-01 6.4 + 3 18 3 0.20E-03 0.10E-03 6.4 + 4 21 6 0.89E-05 0.10E-07 4.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6312.203517703052 a.u. + = 3.7513 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.245733755 a.u. 6.6868 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.00008 Y -0.00004 Z 0.42241 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02923 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05712 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22520 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06034 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20194 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20195 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92713 + ---------------------------------------------------------------------------- + Root 2 b3g 0.245752722 a.u. 6.6873 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X 0.42256 Y -0.00008 Z 0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02925 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05711 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20194 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16492 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16486 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20196 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92713 + ---------------------------------------------------------------------------- + Root 3 b2g 0.245771686 a.u. 6.6878 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.00008 Y -0.42270 Z -0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02928 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05709 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.20195 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.20196 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06037 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22529 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92712 + ---------------------------------------------------------------------------- + Root 4 b2g 0.264618969 a.u. 7.2007 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.04070 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19106 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99856 + ---------------------------------------------------------------------------- + Root 5 b3g 0.264636468 a.u. 7.2011 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X -1.04098 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19118 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99855 + ---------------------------------------------------------------------------- + Root 6 b1g 0.264653971 a.u. 7.2016 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -1.04126 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19130 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99854 + + Target root = 1 + Target symmetry = none + Ground state energy = -6312.203517703052 + Excitation energy = 0.245733755222 + Excited state energy = -6311.957783947831 + + + Task times cpu: 39.2s wall: 39.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 455.9 + Time prior to 1st pass: 455.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.2752317173 -6.31D+03 1.51D-02 7.27D-01 458.3 + 7.73D-03 7.30D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6312.2872588200 -1.20D-02 7.45D-03 2.79D-03 460.7 + 5.61D-03 1.46D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6312.2884303930 -1.17D-03 2.85D-03 1.59D-03 463.1 + 2.05D-03 1.04D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6312.2894926185 -1.06D-03 1.74D-04 2.44D-06 465.5 + 9.74D-05 1.22D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6312.2894951024 -2.48D-06 9.41D-06 1.08D-08 467.9 + 1.40D-05 5.36D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6312.2894951134 -1.09D-08 2.28D-07 4.52D-11 470.3 + 1.81D-07 3.71D-11 + + + Total DFT energy = -6312.289495113365 + One electron energy = -8690.876487801899 + Coulomb energy = 2541.730774933014 + Exchange-Corr. energy = -163.143782244479 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000697065 + + Total iterative time = 14.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.921669D+01 Symmetry=ag + MO Center= -1.2D-27, 1.6D-27, -4.2D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958810 5 Sb dyy 22 -0.701933 5 Sb dxx + 27 -0.256878 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.032466D+00 Symmetry=ag + MO Center= 3.2D-11, 3.2D-11, 3.2D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193242 5 Sb s 3 0.695345 5 Sb s + 2 -0.265362 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.622823D+00 Symmetry=b1u + MO Center= -2.6D-21, -2.6D-21, -3.0D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170269 5 Sb pz 12 -0.694189 5 Sb pz + 9 -0.203460 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.622822D+00 Symmetry=b3u + MO Center= -3.0D-11, -2.6D-21, -2.6D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170270 5 Sb px 10 -0.694189 5 Sb px + 7 -0.203460 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.622820D+00 Symmetry=b2u + MO Center= -2.6D-21, -3.0D-11, -2.6D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170270 5 Sb py 11 -0.694189 5 Sb py + 8 -0.203460 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.261884D+00 Symmetry=ag + MO Center= -2.4D-25, -8.9D-26, 3.3D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024014 5 Sb dzz 28 -0.749452 5 Sb dxx + 27 -0.378204 5 Sb dzz 22 0.276799 5 Sb dxx + 31 -0.274560 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.261884D+00 Symmetry=b2g + MO Center= -8.3D-22, 1.5D-32, -8.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.836119 5 Sb dxz 24 -0.678143 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.261883D+00 Symmetry=b3g + MO Center= 1.5D-32, -8.3D-22, -8.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.836120 5 Sb dyz 26 -0.678144 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.261881D+00 Symmetry=b1g + MO Center= -8.3D-22, -8.3D-22, 1.5D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.836120 5 Sb dxy 23 -0.678144 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.261881D+00 Symmetry=ag + MO Center= 2.0D-25, -2.7D-25, 7.4D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023911 5 Sb dyy 28 -0.749733 5 Sb dxx + 25 -0.378167 5 Sb dyy 22 0.276903 5 Sb dxx + 33 -0.274180 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.338891D-01 Symmetry=ag + MO Center= -9.2D-10, -9.2D-10, -9.3D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.662713 5 Sb s 4 0.510274 5 Sb s + 6 0.418554 5 Sb s 3 0.236677 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-1.807219D-01 Symmetry=b1u + MO Center= -2.5D-19, -2.5D-19, 9.2D-10, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.858347 5 Sb pz 15 -0.434715 5 Sb pz + 21 -0.285298 5 Sb pz 12 0.196881 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-1.807052D-01 Symmetry=b3u + MO Center= 9.2D-10, -2.5D-19, -2.5D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.858411 5 Sb px 13 -0.434737 5 Sb px + 19 -0.285228 5 Sb px 10 0.196890 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-1.806885D-01 Symmetry=b2u + MO Center= -2.5D-19, 9.2D-10, -2.5D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.858475 5 Sb py 14 -0.434758 5 Sb py + 20 -0.285158 5 Sb py 11 0.196900 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.486354D-02 Symmetry=ag + MO Center= -3.1D-09, -3.1D-09, -4.5D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.957498 5 Sb s 5 -1.907274 5 Sb s + 34 -1.215795 5 Sb dxx 37 -1.215929 5 Sb dyy + 39 -1.215661 5 Sb dzz 28 -0.486219 5 Sb dxx + 31 -0.486176 5 Sb dyy 33 -0.486263 5 Sb dzz + 4 -0.417055 5 Sb s 3 -0.346233 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.160664D-01 Symmetry=b1u + MO Center= 3.9D-19, 3.9D-19, 4.5D-09, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.340524 5 Sb pz 18 1.219293 5 Sb pz + 15 -0.415640 5 Sb pz 12 0.180528 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.161126D-01 Symmetry=b3u + MO Center= 3.1D-09, 2.7D-19, 2.7D-19, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.340539 5 Sb px 16 1.219248 5 Sb px + 13 -0.415617 5 Sb px 10 0.180518 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.161587D-01 Symmetry=b2u + MO Center= 2.7D-19, 3.1D-09, 2.7D-19, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.340554 5 Sb py 17 1.219203 5 Sb py + 14 -0.415594 5 Sb py 11 0.180507 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.091719D-01 Symmetry=ag + MO Center= 1.6D-25, 1.8D-26, -1.6D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007256 5 Sb dzz 34 -0.737136 5 Sb dxx + 33 -0.330835 5 Sb dzz 37 -0.269643 5 Sb dyy + 28 0.242320 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.091742D-01 Symmetry=b2g + MO Center= -2.3D-34, -2.7D-36, 6.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805902 5 Sb dxz 30 -0.593365 5 Sb dxz + 24 0.200274 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.091860D-01 Symmetry=b3g + MO Center= 5.6D-35, -4.9D-34, -1.7D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805902 5 Sb dyz 32 -0.593364 5 Sb dyz + 26 0.200273 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.091978D-01 Symmetry=b1g + MO Center= -1.8D-33, 5.9D-34, -5.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805902 5 Sb dxy 29 -0.593363 5 Sb dxy + 23 0.200273 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.092001D-01 Symmetry=ag + MO Center= 9.6D-26, 4.1D-26, -1.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006966 5 Sb dyy 34 -0.737377 5 Sb dxx + 31 -0.330977 5 Sb dyy 39 -0.270066 5 Sb dzz + 28 0.242160 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.133024D-01 Symmetry=ag + MO Center= -4.7D-24, 1.1D-24, -1.0D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.827022 5 Sb s 34 -2.610747 5 Sb dxx + 37 -2.610762 5 Sb dyy 39 -2.610732 5 Sb dzz + 28 -1.021606 5 Sb dxx 31 -1.021601 5 Sb dyy + 33 -1.021611 5 Sb dzz 5 0.723706 5 Sb s + 4 -0.464390 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.921458D+01 Symmetry=ag + MO Center= -1.2D-27, 1.5D-27, -4.3D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958830 5 Sb dyy 22 -0.701947 5 Sb dxx + 27 -0.256883 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.027605D+00 Symmetry=ag + MO Center= 2.4D-11, 2.4D-11, 2.4D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186145 5 Sb s 3 0.694784 5 Sb s + 2 -0.265346 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.617587D+00 Symmetry=b1u + MO Center= -2.3D-21, -2.3D-21, -2.2D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171484 5 Sb pz 12 -0.694687 5 Sb pz + 9 -0.203591 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.617585D+00 Symmetry=b3u + MO Center= -2.2D-11, -2.3D-21, -2.3D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171484 5 Sb px 10 -0.694687 5 Sb px + 7 -0.203591 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.617583D+00 Symmetry=b2u + MO Center= -2.3D-21, -2.2D-11, -2.3D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171484 5 Sb py 11 -0.694687 5 Sb py + 8 -0.203591 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.250834D+00 Symmetry=ag + MO Center= -2.1D-25, -7.6D-26, 2.9D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027537 5 Sb dzz 28 -0.752079 5 Sb dxx + 27 -0.379345 5 Sb dzz 22 0.277652 5 Sb dxx + 31 -0.275458 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.250834D+00 Symmetry=b2g + MO Center= -9.2D-22, 1.6D-32, -9.2D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842461 5 Sb dxz 24 -0.680199 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.250832D+00 Symmetry=b3g + MO Center= 1.6D-32, -9.2D-22, -9.2D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842461 5 Sb dyz 26 -0.680199 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.250830D+00 Symmetry=b1g + MO Center= -9.2D-22, -9.2D-22, 1.6D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842462 5 Sb dxy 23 -0.680199 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.250829D+00 Symmetry=ag + MO Center= 2.0D-25, -2.7D-25, 7.2D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027462 5 Sb dyy 28 -0.752285 5 Sb dxx + 25 -0.379318 5 Sb dyy 22 0.277728 5 Sb dxx + 33 -0.275177 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.449117D-01 Symmetry=ag + MO Center= -6.1D-10, -6.1D-10, -6.1D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.625091 5 Sb s 6 0.591221 5 Sb s + 4 0.575696 5 Sb s 3 0.239909 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.153654D-02 Symmetry=b1u + MO Center= -1.4D-19, -1.4D-19, 5.9D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.761623 5 Sb pz 15 -0.399358 5 Sb pz + 21 -0.387967 5 Sb pz 12 0.181170 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.151607D-02 Symmetry=b3u + MO Center= 5.9D-10, -1.4D-19, -1.4D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.761703 5 Sb px 13 -0.399385 5 Sb px + 19 -0.387885 5 Sb px 10 0.181182 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.149560D-02 Symmetry=b2u + MO Center= -1.4D-19, 5.9D-10, -1.4D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.761782 5 Sb py 14 -0.399413 5 Sb py + 20 -0.387804 5 Sb py 11 0.181194 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.220523D-01 Symmetry=ag + MO Center= -1.3D-09, -1.3D-09, -1.3D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.062487 5 Sb s 5 -1.880028 5 Sb s + 34 -1.267451 5 Sb dxx 37 -1.267529 5 Sb dyy + 39 -1.267374 5 Sb dzz 28 -0.528355 5 Sb dxx + 31 -0.528331 5 Sb dyy 33 -0.528379 5 Sb dzz + 4 -0.473983 5 Sb s 3 -0.351467 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.636543D-01 Symmetry=b1u + MO Center= 4.7D-20, 4.7D-20, 1.4D-09, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.314488 5 Sb pz 18 1.281932 5 Sb pz + 15 -0.446551 5 Sb pz 12 0.194338 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.636989D-01 Symmetry=b3u + MO Center= 1.3D-09, 4.5D-20, 4.5D-20, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.314512 5 Sb px 16 1.281884 5 Sb px + 13 -0.446526 5 Sb px 10 0.194327 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.637435D-01 Symmetry=b2u + MO Center= 4.5D-20, 1.3D-09, 4.5D-20, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.314536 5 Sb py 17 1.281837 5 Sb py + 14 -0.446501 5 Sb py 11 0.194315 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.091065D-01 Symmetry=ag + MO Center= 5.2D-26, -7.8D-27, 6.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007426 5 Sb dzz 34 -0.737317 5 Sb dxx + 33 -0.319712 5 Sb dzz 37 -0.269777 5 Sb dyy + 28 0.234130 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.091089D-01 Symmetry=b2g + MO Center= 8.8D-36, -2.7D-35, -2.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806280 5 Sb dxz 30 -0.573376 5 Sb dxz + 24 0.192869 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.091213D-01 Symmetry=b3g + MO Center= -2.8D-35, -1.3D-36, -3.6D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806280 5 Sb dyz 32 -0.573374 5 Sb dyz + 26 0.192868 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.091336D-01 Symmetry=b1g + MO Center= -3.7D-34, -1.4D-34, -2.9D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806280 5 Sb dxy 29 -0.573373 5 Sb dxy + 23 0.192868 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.091360D-01 Symmetry=ag + MO Center= 8.7D-26, -2.2D-25, -8.4D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007218 5 Sb dyy 34 -0.737504 5 Sb dxx + 31 -0.319804 5 Sb dyy 39 -0.270045 5 Sb dzz + 28 0.234028 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.833969D-01 Symmetry=ag + MO Center= 1.0D-23, 7.2D-24, 6.8D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.718350 5 Sb s 34 -2.582168 5 Sb dxx + 37 -2.582184 5 Sb dyy 39 -2.582152 5 Sb dzz + 28 -0.991226 5 Sb dxx 31 -0.991220 5 Sb dyy + 33 -0.991231 5 Sb dzz 5 0.718769 5 Sb s + 4 -0.433031 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.997 0.997 0.997 1.000 0.997 0.997 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7514 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.294983 -15.679597 -5.615386 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.294449 -15.679162 -5.615288 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.295517 -15.680033 -5.615484 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.345 -0.092 6.895 + 2 2 24 26 b3g -0.345 -0.092 6.895 + 3 2 24 27 b2g -0.345 -0.091 6.896 + 4 1 27 28 b2g -0.181 0.085 7.226 + 5 1 26 28 b3g -0.181 0.085 7.226 + 6 1 25 28 b1g -0.181 0.085 7.227 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 5.0 + 2 12 0 0.15E-01 0.20E-01 6.4 + 3 18 3 0.21E-03 0.13E-03 6.4 + 4 21 6 0.97E-05 0.11E-07 4.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6312.289495113365 a.u. + = 3.7514 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.245706934 a.u. 6.6860 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X -0.00009 Y -0.00004 Z 0.41430 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02812 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05694 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22515 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06033 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20190 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20191 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92667 + ---------------------------------------------------------------------------- + Root 2 b3g 0.245726295 a.u. 6.6866 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X -0.41441 Y 0.00009 Z -0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02813 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05693 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.20190 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16489 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16483 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.20192 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92667 + ---------------------------------------------------------------------------- + Root 3 b2g 0.245745653 a.u. 6.6871 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X -0.00009 Y -0.41452 Z -0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02815 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05692 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.20190 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.20191 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06036 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22524 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92666 + ---------------------------------------------------------------------------- + Root 4 b2g 0.265532010 a.u. 7.2255 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 1.04934 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19492 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99812 + ---------------------------------------------------------------------------- + Root 5 b3g 0.265549599 a.u. 7.2260 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X -1.04961 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19503 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99811 + ---------------------------------------------------------------------------- + Root 6 b1g 0.265567191 a.u. 7.2265 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z -1.04988 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19515 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99810 + + Target root = 1 + Target symmetry = none + Ground state energy = -6312.289495113365 + Excitation energy = 0.245706933782 + Excited state energy = -6312.043788179582 + + + Task times cpu: 39.2s wall: 39.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + LC-wPBE(h)Exchange Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.30 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 493.9 + Time prior to 1st pass: 493.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774726 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6312.0093264091 -6.31D+03 1.08D-02 8.50D-01 495.7 + 7.10D-03 8.51D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6312.0268022633 -1.75D-02 1.75D-03 1.09D-03 497.5 + 1.44D-03 3.31D-04 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6312.0272666438 -4.64D-04 5.97D-04 3.74D-05 499.4 + 5.53D-04 2.87D-05 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6312.0273018069 -3.52D-05 1.50D-04 3.78D-06 501.2 + 2.48D-04 2.30D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6312.0273054805 -3.67D-06 4.09D-05 6.91D-08 503.1 + 8.98D-05 1.41D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6312.0273057253 -2.45D-07 5.28D-06 1.29D-09 504.9 + 1.36D-05 3.22D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6312.0273057298 -4.51D-09 8.70D-07 5.95D-11 506.8 + 7.46D-07 2.78D-11 + + + Total DFT energy = -6312.027305729789 + One electron energy = -8691.034717378008 + Coulomb energy = 2541.890187470824 + Exchange-Corr. energy = -162.882775822604 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000681887 + + Total iterative time = 12.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.938409D+01 Symmetry=ag + MO Center= 1.9D-30, -1.3D-30, 7.0D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958788 5 Sb dyy 22 -0.701908 5 Sb dxx + 27 -0.256880 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.199156D+00 Symmetry=ag + MO Center= 2.9D-11, 2.9D-11, 2.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193148 5 Sb s 3 0.695657 5 Sb s + 2 -0.265401 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.790277D+00 Symmetry=b1u + MO Center= -1.2D-21, -1.2D-21, -2.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.169558 5 Sb pz 12 -0.694029 5 Sb pz + 9 -0.203436 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.790275D+00 Symmetry=b3u + MO Center= -2.9D-11, -1.2D-21, -1.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.169558 5 Sb px 10 -0.694029 5 Sb px + 7 -0.203436 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.790274D+00 Symmetry=b2u + MO Center= -1.2D-21, -2.9D-11, -1.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.169558 5 Sb py 11 -0.694029 5 Sb py + 8 -0.203436 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.417890D+00 Symmetry=ag + MO Center= -1.2D-26, -2.1D-27, 1.8D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.023393 5 Sb dzz 28 -0.749059 5 Sb dxx + 27 -0.378049 5 Sb dzz 22 0.276708 5 Sb dxx + 31 -0.274333 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.417890D+00 Symmetry=b2g + MO Center= -3.3D-23, 3.9D-34, -3.3D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.835037 5 Sb dxz 24 -0.677877 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.417888D+00 Symmetry=b3g + MO Center= 3.9D-34, -3.3D-23, -3.3D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.835038 5 Sb dyz 26 -0.677877 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.417887D+00 Symmetry=b1g + MO Center= -3.3D-23, -3.3D-23, 3.9D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.835038 5 Sb dxy 23 -0.677877 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.417887D+00 Symmetry=ag + MO Center= 7.3D-27, -8.7D-27, 2.7D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.023325 5 Sb dyy 28 -0.749243 5 Sb dxx + 25 -0.378024 5 Sb dyy 22 0.276776 5 Sb dxx + 33 -0.274083 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.965373D-01 Symmetry=ag + MO Center= -5.3D-10, -5.3D-10, -5.4D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.606634 5 Sb s 6 0.528998 5 Sb s + 4 0.495886 5 Sb s 3 0.226649 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.977237D-01 Symmetry=b1u + MO Center= -7.3D-20, -7.3D-20, 5.4D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.879736 5 Sb pz 15 -0.443377 5 Sb pz + 21 -0.261591 5 Sb pz 12 0.200878 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.977092D-01 Symmetry=b3u + MO Center= 5.4D-10, -7.3D-20, -7.3D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.879793 5 Sb px 13 -0.443396 5 Sb px + 19 -0.261528 5 Sb px 10 0.200886 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.976948D-01 Symmetry=b2u + MO Center= -7.3D-20, 5.4D-10, -7.3D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.879850 5 Sb py 14 -0.443415 5 Sb py + 20 -0.261464 5 Sb py 11 0.200895 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.754869D-01 Symmetry=ag + MO Center= -4.2D-25, 3.0D-25, 4.6D-25, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.069885 5 Sb s 5 -1.902118 5 Sb s + 34 -1.273649 5 Sb dxx 37 -1.273764 5 Sb dyy + 39 -1.273533 5 Sb dzz 28 -0.516349 5 Sb dxx + 31 -0.516310 5 Sb dyy 33 -0.516387 5 Sb dzz + 4 -0.457060 5 Sb s 3 -0.353575 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.086473D-01 Symmetry=b1u + MO Center= 4.9D-21, 4.9D-21, -6.0D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.345351 5 Sb pz 18 1.203953 5 Sb pz + 15 -0.408415 5 Sb pz 12 0.177338 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.086928D-01 Symmetry=b3u + MO Center= -6.1D-12, 4.9D-21, 4.9D-21, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.345364 5 Sb px 16 1.203911 5 Sb px + 13 -0.408394 5 Sb px 10 0.177329 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.087383D-01 Symmetry=b2u + MO Center= 4.9D-21, -6.1D-12, 4.9D-21, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.345376 5 Sb py 17 1.203870 5 Sb py + 14 -0.408373 5 Sb py 11 0.177319 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.195495D-01 Symmetry=ag + MO Center= -3.3D-26, -3.6D-26, -2.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007195 5 Sb dzz 34 -0.737113 5 Sb dxx + 33 -0.332698 5 Sb dzz 37 -0.269650 5 Sb dyy + 28 0.243673 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.195518D-01 Symmetry=b2g + MO Center= 2.1D-35, 5.8D-37, -3.5D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805818 5 Sb dxz 30 -0.596695 5 Sb dxz + 24 0.201551 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.195635D-01 Symmetry=b3g + MO Center= -1.1D-36, -2.1D-35, 1.5D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805818 5 Sb dyz 32 -0.596695 5 Sb dyz + 26 0.201551 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.195752D-01 Symmetry=b1g + MO Center= 2.8D-35, -2.5D-35, -1.1D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805818 5 Sb dxy 29 -0.596694 5 Sb dxy + 23 0.201551 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.195775D-01 Symmetry=ag + MO Center= -1.7D-27, 1.7D-26, -1.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.006933 5 Sb dyy 34 -0.737331 5 Sb dxx + 31 -0.332828 5 Sb dyy 39 -0.270034 5 Sb dzz + 28 0.243526 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.379597D-01 Symmetry=ag + MO Center= -6.4D-26, -3.8D-25, 1.7D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.741867 5 Sb s 34 -2.594722 5 Sb dxx + 37 -2.594736 5 Sb dyy 39 -2.594709 5 Sb dzz + 28 -1.038623 5 Sb dxx 31 -1.038618 5 Sb dyy + 33 -1.038627 5 Sb dzz 5 0.789982 5 Sb s + 4 -0.500049 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.938198D+01 Symmetry=ag + MO Center= -5.5D-28, 7.5D-28, -1.8D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958807 5 Sb dyy 22 -0.701922 5 Sb dxx + 27 -0.256884 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.194230D+00 Symmetry=ag + MO Center= -1.7D-27, -1.7D-27, -1.6D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186777 5 Sb s 3 0.695204 5 Sb s + 2 -0.265424 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.784925D+00 Symmetry=b1u + MO Center= -5.6D-22, -5.6D-22, 1.7D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170478 5 Sb pz 12 -0.694400 5 Sb pz + 9 -0.203532 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.784923D+00 Symmetry=b3u + MO Center= 1.7D-12, -5.6D-22, -5.6D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170478 5 Sb px 10 -0.694400 5 Sb px + 7 -0.203533 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.784921D+00 Symmetry=b2u + MO Center= -5.6D-22, 1.7D-12, -5.6D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170478 5 Sb py 11 -0.694400 5 Sb py + 8 -0.203533 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.406100D+00 Symmetry=ag + MO Center= -8.2D-26, -3.0D-26, 1.1D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027728 5 Sb dzz 28 -0.752262 5 Sb dxx + 27 -0.379469 5 Sb dzz 22 0.277758 5 Sb dxx + 31 -0.275467 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.406100D+00 Symmetry=b2g + MO Center= -4.5D-22, 1.2D-33, -4.5D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842827 5 Sb dxz 24 -0.680429 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.406098D+00 Symmetry=b3g + MO Center= 1.2D-33, -4.5D-22, -4.5D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842827 5 Sb dyz 26 -0.680429 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.406096D+00 Symmetry=b1g + MO Center= -4.5D-22, -4.5D-22, 1.2D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842827 5 Sb dxy 23 -0.680429 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.406096D+00 Symmetry=ag + MO Center= 7.7D-26, -1.0D-25, 2.8D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027678 5 Sb dyy 28 -0.752400 5 Sb dxx + 25 -0.379451 5 Sb dyy 22 0.277810 5 Sb dxx + 33 -0.275278 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.626134D-01 Symmetry=ag + MO Center= -1.2D-10, -1.2D-10, -1.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.635268 5 Sb s 4 0.581023 5 Sb s + 6 0.560902 5 Sb s 3 0.242361 5 Sb s + + Vector 25 Occ=0.000000D+00 E= 8.883627D-03 Symmetry=b1u + MO Center= -1.2D-20, -1.2D-20, 1.1D-10, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.638549 5 Sb pz 21 -0.509058 5 Sb pz + 15 -0.357611 5 Sb pz 12 0.163258 5 Sb pz + + Vector 26 Occ=0.000000D+00 E= 8.907633D-03 Symmetry=b3u + MO Center= 1.1D-10, -1.3D-20, -1.3D-20, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.638648 5 Sb px 19 -0.508964 5 Sb px + 13 -0.357646 5 Sb px 10 0.163273 5 Sb px + + Vector 27 Occ=0.000000D+00 E= 8.931636D-03 Symmetry=b2u + MO Center= -1.3D-20, 1.1D-10, -1.3D-20, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.638747 5 Sb py 20 -0.508870 5 Sb py + 14 -0.357681 5 Sb py 11 0.163289 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.083836D-01 Symmetry=ag + MO Center= 1.8D-10, 1.8D-10, 1.8D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.259394 5 Sb s 5 -1.841437 5 Sb s + 34 -1.356702 5 Sb dxx 37 -1.356766 5 Sb dyy + 39 -1.356638 5 Sb dzz 28 -0.572762 5 Sb dxx + 31 -0.572743 5 Sb dyy 33 -0.572782 5 Sb dzz + 4 -0.505746 5 Sb s 3 -0.350804 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.495594D-01 Symmetry=b1u + MO Center= -3.8D-22, -3.8D-22, -1.6D-10, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.347475 5 Sb pz 21 1.272501 5 Sb pz + 15 -0.483064 5 Sb pz 12 0.211118 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.496004D-01 Symmetry=b3u + MO Center= -1.6D-10, -3.7D-22, -3.7D-22, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.347428 5 Sb px 19 1.272538 5 Sb px + 13 -0.483037 5 Sb px 10 0.211106 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.496414D-01 Symmetry=b2u + MO Center= -3.7D-22, -1.6D-10, -3.7D-22, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.347381 5 Sb py 20 1.272576 5 Sb py + 14 -0.483011 5 Sb py 11 0.211094 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.300807D-01 Symmetry=ag + MO Center= 1.4D-26, 5.1D-28, 9.1D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007429 5 Sb dzz 34 -0.737328 5 Sb dxx + 33 -0.319053 5 Sb dzz 37 -0.269788 5 Sb dyy + 28 0.233645 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.300831D-01 Symmetry=b2g + MO Center= -2.9D-35, 6.3D-36, -3.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806296 5 Sb dxz 30 -0.572192 5 Sb dxz + 24 0.192463 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.300954D-01 Symmetry=b3g + MO Center= 6.7D-36, -3.4D-35, -5.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806296 5 Sb dyz 32 -0.572191 5 Sb dyz + 26 0.192462 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.301076D-01 Symmetry=b1g + MO Center= -5.0D-35, -4.1D-35, -4.3D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806296 5 Sb dxy 29 -0.572190 5 Sb dxy + 23 0.192462 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.301100D-01 Symmetry=ag + MO Center= -1.2D-26, 4.8D-27, -2.7D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007232 5 Sb dyy 34 -0.737506 5 Sb dxx + 31 -0.319143 5 Sb dyy 39 -0.270039 5 Sb dzz + 28 0.233547 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.932124D-01 Symmetry=ag + MO Center= 3.3D-25, -8.8D-25, 2.1D-25, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.573552 5 Sb s 34 -2.554520 5 Sb dxx + 37 -2.554537 5 Sb dyy 39 -2.554502 5 Sb dzz + 28 -1.016226 5 Sb dxx 31 -1.016220 5 Sb dyy + 33 -1.016232 5 Sb dzz 5 0.816262 5 Sb s + 4 -0.492258 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.982 0.982 0.982 0.999 0.982 0.982 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.982 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7527 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -21.085486 -15.488916 -5.596570 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -21.085001 -15.488525 -5.596476 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.085971 -15.489307 -5.596664 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + LC-wPBE(h)Exchange Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26213591 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.463 0.009 12.830 + 2 2 24 26 b3g -0.463 0.009 12.831 + 3 2 24 27 b2g -0.463 0.009 12.831 + 4 1 27 28 b2g -0.298 0.175 12.876 + 5 1 26 28 b3g -0.298 0.175 12.876 + 6 1 25 28 b1g -0.298 0.175 12.877 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.98E-01 0.10+100 6.8 + 2 12 0 0.35E-01 0.35E-01 8.6 + 3 18 0 0.76E-02 0.20E-02 8.6 + 4 24 3 0.86E-03 0.26E-04 8.6 + 5 27 6 0.59E-04 0.22E-06 6.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6312.027305729789 a.u. + = 3.7527 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.237464493 a.u. 6.4617 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00016 Y 0.00008 Z -0.54181 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04647 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.21818 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05846 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19564 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19564 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92368 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.12226 + ---------------------------------------------------------------------------- + Root 2 b3g 0.237482275 a.u. 6.4622 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.54186 Y -0.00016 Z 0.00016 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04649 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.19563 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.15976 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.15971 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.19564 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92367 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.12225 + ---------------------------------------------------------------------------- + Root 3 b2g 0.237500052 a.u. 6.4627 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00016 Y 0.54192 Z 0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04650 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19563 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19564 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05848 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.21823 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92366 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.12223 + ---------------------------------------------------------------------------- + Root 4 b2g 0.280553468 a.u. 7.6343 eV + = 3.7608 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.97025 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17607 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05029 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99614 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.05190 + ---------------------------------------------------------------------------- + Root 5 b3g 0.280569086 a.u. 7.6347 eV + = 3.7608 + ---------------------------------------------------------------------------- + Transition Moments X 0.97052 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17618 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05031 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99614 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.05176 + ---------------------------------------------------------------------------- + Root 6 b1g 0.280584708 a.u. 7.6351 eV + = 3.7608 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z -0.97078 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17629 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05033 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99615 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.05161 + + Target root = 1 + Target symmetry = none + Ground state energy = -6312.027305729789 + Excitation energy = 0.237464493288 + Excited state energy = -6311.789841236500 + + + Task times cpu: 53.2s wall: 53.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 548.2 + Time prior to 1st pass: 548.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5171140596 -6.32D+03 1.18D-02 1.79D-02 550.2 + 3.85D-03 6.93D-03 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6317.5344988401 -1.74D-02 2.78D-03 1.83D-03 552.2 + 1.40D-03 5.90D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6317.5356651868 -1.17D-03 1.58D-03 1.50D-04 554.2 + 9.53D-04 4.93D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6317.5358658287 -2.01D-04 2.24D-04 1.97D-06 556.2 + 3.44D-04 4.82D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6317.5358725443 -6.72D-06 3.04D-05 6.08D-08 558.2 + 7.66D-05 1.77D-07 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6317.5358727367 -1.92D-07 1.70D-06 7.55D-10 560.2 + 1.29D-06 4.13D-11 + + + Total DFT energy = -6317.535872736707 + One electron energy = -8693.484926819681 + Coulomb energy = 2544.460056825845 + Exchange-Corr. energy = -168.511002742870 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000657196 + + Total iterative time = 12.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091412D+01 Symmetry=ag + MO Center= -1.3D-30, 4.8D-30, -1.3D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960310 5 Sb dyy 22 -0.703019 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.149701D+00 Symmetry=ag + MO Center= 7.1D-11, 7.1D-11, 7.2D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191298 5 Sb s 3 0.701201 5 Sb s + 2 -0.260043 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.532296D+00 Symmetry=b1u + MO Center= -1.3D-20, -1.3D-20, -7.1D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171410 5 Sb pz 12 -0.690335 5 Sb pz + 9 -0.201747 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.532295D+00 Symmetry=b3u + MO Center= -6.9D-11, -1.2D-20, -1.2D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171410 5 Sb px 10 -0.690335 5 Sb px + 7 -0.201747 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.532294D+00 Symmetry=b2u + MO Center= -1.2D-20, -6.9D-11, -1.2D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171410 5 Sb py 11 -0.690335 5 Sb py + 8 -0.201747 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.763478D+00 Symmetry=ag + MO Center= -3.7D-26, -8.8D-27, 3.2D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027003 5 Sb dzz 28 -0.751812 5 Sb dxx + 27 -0.375654 5 Sb dzz 22 0.274995 5 Sb dxx + 31 -0.275191 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.763478D+00 Symmetry=b2g + MO Center= -1.1D-21, 5.7D-32, -1.2D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841568 5 Sb dxz 24 -0.673603 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.763476D+00 Symmetry=b3g + MO Center= 5.7D-32, -1.1D-21, -1.2D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841569 5 Sb dyz 26 -0.673603 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.763475D+00 Symmetry=b1g + MO Center= -1.2D-21, -1.2D-21, 5.6D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841569 5 Sb dxy 23 -0.673603 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.763475D+00 Symmetry=ag + MO Center= 2.8D-26, -3.7D-26, 7.8D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026999 5 Sb dyy 28 -0.751823 5 Sb dxx + 25 -0.375652 5 Sb dyy 22 0.274999 5 Sb dxx + 33 -0.275177 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.331793D-01 Symmetry=ag + MO Center= 1.2D-09, 1.2D-09, 1.2D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670654 5 Sb s 6 0.439612 5 Sb s + 4 0.432067 5 Sb s 3 0.225881 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.652607D-01 Symmetry=b1u + MO Center= 5.0D-19, 5.0D-19, -1.2D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.915385 5 Sb pz 15 -0.452813 5 Sb pz + 21 -0.221203 5 Sb pz 12 0.203070 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.652479D-01 Symmetry=b3u + MO Center= -1.2D-09, 4.9D-19, 4.9D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915432 5 Sb px 13 -0.452828 5 Sb px + 19 -0.221149 5 Sb px 10 0.203077 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.652350D-01 Symmetry=b2u + MO Center= 4.9D-19, -1.2D-09, 4.9D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.915479 5 Sb py 14 -0.452843 5 Sb py + 20 -0.221095 5 Sb py 11 0.203084 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.698994D-01 Symmetry=ag + MO Center= 1.5D-10, 1.5D-10, 1.0D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.186470 5 Sb s 5 -1.894765 5 Sb s + 34 -1.320059 5 Sb dxx 37 -1.320167 5 Sb dyy + 39 -1.319951 5 Sb dzz 28 -0.513314 5 Sb dxx + 31 -0.513279 5 Sb dyy 33 -0.513349 5 Sb dzz + 4 -0.412448 5 Sb s 3 -0.344611 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.056529D-01 Symmetry=b1u + MO Center= -5.4D-20, -5.4D-20, -8.4D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352579 5 Sb pz 18 1.177084 5 Sb pz + 15 -0.392988 5 Sb pz 12 0.168858 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.056990D-01 Symmetry=b3u + MO Center= -1.3D-10, -5.4D-20, -5.4D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352588 5 Sb px 16 1.177047 5 Sb px + 13 -0.392969 5 Sb px 10 0.168850 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.057450D-01 Symmetry=b2u + MO Center= -5.4D-20, -1.3D-10, -5.4D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352597 5 Sb py 17 1.177011 5 Sb py + 14 -0.392951 5 Sb py 11 0.168842 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.258958D-01 Symmetry=ag + MO Center= -5.1D-27, 3.6D-26, -3.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007426 5 Sb dzz 34 -0.737287 5 Sb dxx + 33 -0.321515 5 Sb dzz 37 -0.269720 5 Sb dyy + 28 0.235480 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.258981D-01 Symmetry=b2g + MO Center= 1.1D-34, 2.4D-39, 2.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806239 5 Sb dxz 30 -0.576637 5 Sb dxz + 24 0.192388 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.259098D-01 Symmetry=b3g + MO Center= 7.7D-38, -3.3D-34, -7.4D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806239 5 Sb dyz 32 -0.576636 5 Sb dyz + 26 0.192388 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.259215D-01 Symmetry=b1g + MO Center= 2.3D-34, 2.2D-34, 7.7D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806239 5 Sb dxy 29 -0.576635 5 Sb dxy + 23 0.192388 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.259238D-01 Symmetry=ag + MO Center= 1.9D-25, -1.9D-25, -1.8D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007171 5 Sb dyy 34 -0.737501 5 Sb dxx + 31 -0.321639 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.235341 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.904784D-01 Symmetry=ag + MO Center= 3.3D-25, 1.1D-24, 9.6D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.694826 5 Sb s 34 -2.604399 5 Sb dxx + 37 -2.604412 5 Sb dyy 39 -2.604386 5 Sb dzz + 28 -1.132384 5 Sb dxx 31 -1.132380 5 Sb dyy + 33 -1.132388 5 Sb dzz 5 0.920984 5 Sb s + 4 -0.674989 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091067D+01 Symmetry=ag + MO Center= -1.8D-28, 1.5D-28, -2.2D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960324 5 Sb dyy 22 -0.703033 5 Sb dxx + 27 -0.257290 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.134047D+00 Symmetry=ag + MO Center= 4.3D-11, 4.3D-11, 4.4D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176563 5 Sb s 3 0.699822 5 Sb s + 2 -0.259699 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.514232D+00 Symmetry=b1u + MO Center= -8.0D-21, -8.0D-21, -4.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171196 5 Sb pz 12 -0.690352 5 Sb pz + 9 -0.201775 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.514230D+00 Symmetry=b3u + MO Center= -4.4D-11, -7.8D-21, -7.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171196 5 Sb px 10 -0.690353 5 Sb px + 7 -0.201775 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.514229D+00 Symmetry=b2u + MO Center= -7.8D-21, -4.4D-11, -7.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171196 5 Sb py 11 -0.690353 5 Sb py + 8 -0.201775 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750902D+00 Symmetry=ag + MO Center= 8.8D-27, 6.0D-27, -1.3D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031119 5 Sb dzz 28 -0.754818 5 Sb dxx + 27 -0.376999 5 Sb dzz 22 0.275977 5 Sb dxx + 31 -0.276301 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.750902D+00 Symmetry=b2g + MO Center= 5.5D-22, -2.8D-32, 5.5D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848945 5 Sb dxz 24 -0.676014 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750900D+00 Symmetry=b3g + MO Center= -2.8D-32, 5.5D-22, 5.5D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848945 5 Sb dyz 26 -0.676014 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.750899D+00 Symmetry=b1g + MO Center= 5.4D-22, 5.4D-22, -2.8D-32, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848945 5 Sb dxy 23 -0.676014 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750898D+00 Symmetry=ag + MO Center= -4.4D-27, 2.8D-27, -1.9D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031112 5 Sb dyy 28 -0.754839 5 Sb dxx + 25 -0.376996 5 Sb dyy 22 0.275985 5 Sb dxx + 33 -0.276272 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.328284D-01 Symmetry=ag + MO Center= -2.8D-27, 2.4D-27, -6.6D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.619305 5 Sb s 6 0.531724 5 Sb s + 4 0.487227 5 Sb s 3 0.225622 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.480332D-02 Symmetry=b1u + MO Center= -3.5D-22, -3.5D-22, 1.9D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.590571 5 Sb pz 18 0.549753 5 Sb pz + 15 -0.324606 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.477654D-02 Symmetry=b3u + MO Center= 1.6D-13, -3.2D-22, -3.2D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.590485 5 Sb px 16 0.549850 5 Sb px + 13 -0.324641 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.474976D-02 Symmetry=b2u + MO Center= -3.2D-22, 1.6D-13, -3.2D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.590399 5 Sb py 17 0.549946 5 Sb py + 14 -0.324675 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.698400D-01 Symmetry=ag + MO Center= 3.8D-09, 3.8D-09, -3.5D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.346336 5 Sb s 5 -1.876322 5 Sb s + 34 -1.396835 5 Sb dxx 37 -1.396895 5 Sb dyy + 39 -1.396774 5 Sb dzz 28 -0.545532 5 Sb dxx + 31 -0.545514 5 Sb dyy 33 -0.545550 5 Sb dzz + 4 -0.437814 5 Sb s 3 -0.347138 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.407460D-01 Symmetry=b1u + MO Center= -5.5D-20, -5.5D-20, 3.5D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.386085 5 Sb pz 21 1.236782 5 Sb pz + 15 -0.504582 5 Sb pz 12 0.219309 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.407851D-01 Symmetry=b3u + MO Center= -3.8D-09, 5.6D-20, 5.9D-20, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.386047 5 Sb px 19 1.236823 5 Sb px + 13 -0.504559 5 Sb px 10 0.219299 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.408242D-01 Symmetry=b2u + MO Center= 5.6D-20, -3.8D-09, 5.8D-20, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.386009 5 Sb py 20 1.236865 5 Sb py + 14 -0.504537 5 Sb py 11 0.219288 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.986467D-01 Symmetry=ag + MO Center= 2.7D-26, -6.0D-27, 3.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007506 5 Sb dzz 34 -0.737403 5 Sb dxx + 33 -0.308092 5 Sb dzz 37 -0.269819 5 Sb dyy + 28 0.225616 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.986490D-01 Symmetry=b2g + MO Center= 3.4D-34, 1.9D-36, -5.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806452 5 Sb dxz 30 -0.552532 5 Sb dxz + 24 0.183489 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.986607D-01 Symmetry=b3g + MO Center= 1.9D-36, 3.0D-34, 2.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806452 5 Sb dyz 32 -0.552531 5 Sb dyz + 26 0.183489 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.986724D-01 Symmetry=b1g + MO Center= -3.1D-35, -6.0D-35, 1.8D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806452 5 Sb dxy 29 -0.552530 5 Sb dxy + 23 0.183489 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.986747D-01 Symmetry=ag + MO Center= -2.9D-26, -1.1D-26, 9.3D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007329 5 Sb dyy 34 -0.737559 5 Sb dxx + 31 -0.308176 5 Sb dyy 39 -0.270055 5 Sb dzz + 28 0.225523 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.993299D-01 Symmetry=ag + MO Center= -8.2D-24, -4.6D-24, 1.1D-23, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.549577 5 Sb s 34 -2.573188 5 Sb dxx + 37 -2.573203 5 Sb dyy 39 -2.573174 5 Sb dzz + 28 -1.141944 5 Sb dxx 31 -1.141939 5 Sb dyy + 33 -1.141948 5 Sb dzz 5 0.993730 5 Sb s + 4 -0.709400 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.960 0.960 0.960 0.999 0.960 0.960 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.960 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.606725 -14.943221 -5.663504 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.606314 -14.942909 -5.663405 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.607136 -14.943534 -5.663602 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.533 -0.035 13.552 + 2 2 24 26 b3g -0.533 -0.035 13.553 + 3 2 24 27 b2g -0.533 -0.035 13.553 + 4 1 27 28 b2g -0.365 0.170 14.562 + 5 1 26 28 b3g -0.365 0.170 14.562 + 6 1 25 28 b1g -0.365 0.170 14.562 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 7.1 + 2 12 0 0.36E-01 0.37E-01 7.7 + 3 18 0 0.53E-02 0.11E-02 7.5 + 4 24 0 0.41E-03 0.99E-05 7.5 + 5 30 6 0.35E-04 0.38E-07 7.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6317.535872736707 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.229737660 a.u. 6.2515 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.66743 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06823 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.19414 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05202 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.17408 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.17409 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92527 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.20078 + ---------------------------------------------------------------------------- + Root 2 b3g 0.229755144 a.u. 6.2520 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.66741 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06823 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.17408 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14216 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14212 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.17409 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92526 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.20076 + ---------------------------------------------------------------------------- + Root 3 b2g 0.229772625 a.u. 6.2524 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.66739 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06823 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.17408 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.17408 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05203 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.19419 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92526 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.20074 + ---------------------------------------------------------------------------- + Root 4 b2g 0.314448869 a.u. 8.5566 eV + = 3.7622 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.95102 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18960 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.07627 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99412 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06468 + ---------------------------------------------------------------------------- + Root 5 b3g 0.314463426 a.u. 8.5570 eV + = 3.7622 + ---------------------------------------------------------------------------- + Transition Moments X 0.95126 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18970 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.07629 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99412 + Occ. 26 alpha b3u --- Virt. 37 alpha ag -0.06467 + ---------------------------------------------------------------------------- + Root 6 b1g 0.314477985 a.u. 8.5574 eV + = 3.7622 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.95149 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18981 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07631 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99412 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06467 + + Target root = 1 + Target symmetry = none + Ground state energy = -6317.535872736707 + Excitation energy = 0.229737660422 + Excited state energy = -6317.306135076284 + + + Task times cpu: 51.7s wall: 51.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 599.9 + Time prior to 1st pass: 599.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.5985778979 -6.32D+03 1.21D-02 1.90D-02 601.9 + 4.07D-03 7.41D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6318.6170432066 -1.85D-02 2.88D-03 1.95D-03 603.9 + 1.38D-03 6.17D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6318.6182767514 -1.23D-03 1.64D-03 1.62D-04 605.9 + 9.40D-04 5.05D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6318.6184897467 -2.13D-04 2.33D-04 2.13D-06 608.0 + 3.48D-04 5.08D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6318.6184968745 -7.13D-06 3.14D-05 6.46D-08 610.1 + 7.92D-05 1.92D-07 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6318.6184970826 -2.08D-07 1.70D-06 7.80D-10 612.1 + 1.40D-06 4.64D-11 + + + Total DFT energy = -6318.618497082563 + One electron energy = -8693.657294224344 + Coulomb energy = 2544.637537206332 + Exchange-Corr. energy = -169.598740064552 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000654929 + + Total iterative time = 12.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.093266D+01 Symmetry=ag + MO Center= -1.8D-31, -2.6D-31, -1.5D-33, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960313 5 Sb dyy 22 -0.703021 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.167824D+00 Symmetry=ag + MO Center= 8.7D-13, 8.7D-13, 8.7D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191572 5 Sb s 3 0.701214 5 Sb s + 2 -0.260051 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.550383D+00 Symmetry=b1u + MO Center= -1.9D-24, -1.9D-24, -8.6D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171426 5 Sb pz 12 -0.690336 5 Sb pz + 9 -0.201746 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.550382D+00 Symmetry=b3u + MO Center= -8.6D-13, -2.0D-24, -2.0D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171426 5 Sb px 10 -0.690336 5 Sb px + 7 -0.201746 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.550381D+00 Symmetry=b2u + MO Center= -2.0D-24, -8.6D-13, -2.0D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171426 5 Sb py 11 -0.690336 5 Sb py + 8 -0.201746 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.781441D+00 Symmetry=ag + MO Center= -1.7D-28, -1.8D-29, 2.7D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027004 5 Sb dzz 28 -0.751812 5 Sb dxx + 27 -0.375648 5 Sb dzz 22 0.274991 5 Sb dxx + 31 -0.275192 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.781441D+00 Symmetry=b2g + MO Center= -1.1D-25, 7.7D-38, -1.2D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841570 5 Sb dxz 24 -0.673593 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.781440D+00 Symmetry=b3g + MO Center= 7.7D-38, -1.1D-25, -1.2D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841570 5 Sb dyz 26 -0.673593 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.781439D+00 Symmetry=b1g + MO Center= -1.2D-25, -1.2D-25, 7.3D-38, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841570 5 Sb dxy 23 -0.673593 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.781439D+00 Symmetry=ag + MO Center= 1.2D-28, -2.1D-28, 7.2D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027000 5 Sb dyy 28 -0.751823 5 Sb dxx + 25 -0.375647 5 Sb dyy 22 0.274995 5 Sb dxx + 33 -0.275177 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.513713D-01 Symmetry=ag + MO Center= 1.1D-11, 1.1D-11, 1.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.673114 5 Sb s 4 0.432433 5 Sb s + 6 0.433403 5 Sb s 3 0.226289 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.830097D-01 Symmetry=b1u + MO Center= 6.4D-23, 6.4D-23, -1.1D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.919216 5 Sb pz 15 -0.454066 5 Sb pz + 21 -0.216794 5 Sb pz 12 0.203604 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.829969D-01 Symmetry=b3u + MO Center= -1.1D-11, 6.5D-23, 6.4D-23, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.919262 5 Sb px 13 -0.454081 5 Sb px + 19 -0.216741 5 Sb px 10 0.203610 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.829841D-01 Symmetry=b2u + MO Center= 6.5D-23, -1.1D-11, 6.4D-23, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.919308 5 Sb py 14 -0.454096 5 Sb py + 20 -0.216688 5 Sb py 11 0.203616 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.545745D-01 Symmetry=ag + MO Center= 1.7D-10, 1.7D-10, 6.3D-11, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.176847 5 Sb s 5 -1.896123 5 Sb s + 34 -1.315314 5 Sb dxx 37 -1.315424 5 Sb dyy + 39 -1.315204 5 Sb dzz 28 -0.510675 5 Sb dxx + 31 -0.510640 5 Sb dyy 33 -0.510711 5 Sb dzz + 4 -0.409414 5 Sb s 3 -0.344246 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.908561D-01 Symmetry=b1u + MO Center= -1.3D-22, -1.3D-22, -6.3D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.353293 5 Sb pz 18 1.174095 5 Sb pz + 15 -0.391493 5 Sb pz 12 0.168185 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.909024D-01 Symmetry=b3u + MO Center= -1.7D-10, -3.3D-22, -3.3D-22, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.353301 5 Sb px 16 1.174059 5 Sb px + 13 -0.391475 5 Sb px 10 0.168176 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.909486D-01 Symmetry=b2u + MO Center= -3.3D-22, -1.7D-10, -3.3D-22, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.353310 5 Sb py 17 1.174023 5 Sb py + 14 -0.391457 5 Sb py 11 0.168168 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.084339D-01 Symmetry=ag + MO Center= 2.9D-27, 4.0D-27, -1.7D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007427 5 Sb dzz 34 -0.737286 5 Sb dxx + 33 -0.321512 5 Sb dzz 37 -0.269718 5 Sb dyy + 28 0.235479 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.084362D-01 Symmetry=b2g + MO Center= -1.6D-37, 1.0D-39, -1.5D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806239 5 Sb dxz 30 -0.576633 5 Sb dxz + 24 0.192385 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.084479D-01 Symmetry=b3g + MO Center= -3.3D-38, 9.8D-38, -1.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806239 5 Sb dyz 32 -0.576632 5 Sb dyz + 26 0.192385 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.084596D-01 Symmetry=b1g + MO Center= -9.4D-37, -1.1D-37, 3.4D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806239 5 Sb dxy 29 -0.576632 5 Sb dxy + 23 0.192384 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.084620D-01 Symmetry=ag + MO Center= -3.9D-27, -7.9D-28, 1.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007170 5 Sb dyy 34 -0.737501 5 Sb dxx + 31 -0.321637 5 Sb dyy 39 -0.270091 5 Sb dzz + 28 0.235339 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.738149D-01 Symmetry=ag + MO Center= -2.8D-25, -3.4D-26, -5.2D-26, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.702810 5 Sb s 34 -2.606139 5 Sb dxx + 37 -2.606153 5 Sb dyy 39 -2.606126 5 Sb dzz + 28 -1.131841 5 Sb dxx 31 -1.131837 5 Sb dyy + 33 -1.131846 5 Sb dzz 5 0.916544 5 Sb s + 4 -0.673252 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.092920D+01 Symmetry=ag + MO Center= 1.4D-28, -7.3D-29, 3.5D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960326 5 Sb dyy 22 -0.703035 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.152112D+00 Symmetry=ag + MO Center= 6.1D-13, 6.1D-13, 5.9D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176781 5 Sb s 3 0.699835 5 Sb s + 2 -0.259708 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.532222D+00 Symmetry=b1u + MO Center= -1.0D-23, -1.0D-23, -3.9D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171229 5 Sb pz 12 -0.690361 5 Sb pz + 9 -0.201776 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.532220D+00 Symmetry=b3u + MO Center= -4.0D-13, -1.0D-23, -1.1D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171229 5 Sb px 10 -0.690361 5 Sb px + 7 -0.201776 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.532219D+00 Symmetry=b2u + MO Center= -1.0D-23, -4.0D-13, -1.1D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171229 5 Sb py 11 -0.690361 5 Sb py + 8 -0.201776 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.768695D+00 Symmetry=ag + MO Center= -1.5D-28, -5.4D-29, 1.3D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031169 5 Sb dzz 28 -0.754854 5 Sb dxx + 27 -0.377010 5 Sb dzz 22 0.275985 5 Sb dxx + 31 -0.276315 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.768695D+00 Symmetry=b2g + MO Center= -8.0D-24, 7.6D-36, -7.8D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.849034 5 Sb dxz 24 -0.676033 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.768693D+00 Symmetry=b3g + MO Center= 7.6D-36, -8.0D-24, -7.8D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.849034 5 Sb dyz 26 -0.676033 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.768692D+00 Symmetry=b1g + MO Center= -7.7D-24, -7.7D-24, 7.8D-36, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.849035 5 Sb dxy 23 -0.676033 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.768692D+00 Symmetry=ag + MO Center= -1.3D-28, 1.0D-28, -3.8D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031161 5 Sb dyy 28 -0.754876 5 Sb dxx + 25 -0.377007 5 Sb dyy 22 0.275993 5 Sb dxx + 33 -0.276285 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.491134D-01 Symmetry=ag + MO Center= -1.8D-10, -1.8D-10, -2.1D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.622673 5 Sb s 6 0.524290 5 Sb s + 4 0.488706 5 Sb s 3 0.226315 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-4.938655D-02 Symmetry=b1u + MO Center= -1.3D-19, -1.3D-19, 1.9D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.581768 5 Sb pz 18 0.559588 5 Sb pz + 15 -0.328137 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-4.935999D-02 Symmetry=b3u + MO Center= 1.5D-10, -1.0D-19, -1.0D-19, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.581682 5 Sb px 16 0.559683 5 Sb px + 13 -0.328172 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-4.933344D-02 Symmetry=b2u + MO Center= -1.0D-19, 1.5D-10, -1.0D-19, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.581597 5 Sb py 17 0.559779 5 Sb py + 14 -0.328206 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.565454D-01 Symmetry=ag + MO Center= 5.2D-09, 5.2D-09, -4.1D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.335150 5 Sb s 5 -1.877689 5 Sb s + 34 -1.391171 5 Sb dxx 37 -1.391232 5 Sb dyy + 39 -1.391110 5 Sb dzz 28 -0.542675 5 Sb dxx + 31 -0.542656 5 Sb dyy 33 -0.542693 5 Sb dzz + 4 -0.434603 5 Sb s 3 -0.346704 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.273010D-01 Symmetry=b1u + MO Center= -6.4D-20, -6.4D-20, 4.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.382144 5 Sb pz 21 1.240947 5 Sb pz + 15 -0.502216 5 Sb pz 12 0.218226 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.273405D-01 Symmetry=b3u + MO Center= -5.2D-09, 7.4D-20, 7.7D-20, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.382106 5 Sb px 19 1.240987 5 Sb px + 13 -0.502194 5 Sb px 10 0.218215 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.273799D-01 Symmetry=b2u + MO Center= 7.4D-20, -5.2D-09, 7.7D-20, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.382067 5 Sb py 20 1.241028 5 Sb py + 14 -0.502171 5 Sb py 11 0.218205 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.832265D-01 Symmetry=ag + MO Center= 2.3D-26, 1.7D-26, -2.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007508 5 Sb dzz 34 -0.737402 5 Sb dxx + 33 -0.307925 5 Sb dzz 37 -0.269818 5 Sb dyy + 28 0.225494 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.832288D-01 Symmetry=b2g + MO Center= 1.5D-34, -2.8D-36, -2.3D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806452 5 Sb dxz 30 -0.552233 5 Sb dxz + 24 0.183378 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.832405D-01 Symmetry=b3g + MO Center= -2.8D-36, 1.1D-34, -1.7D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806452 5 Sb dyz 32 -0.552232 5 Sb dyz + 26 0.183377 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.832523D-01 Symmetry=b1g + MO Center= -1.1D-33, -2.1D-33, -2.5D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806452 5 Sb dxy 29 -0.552231 5 Sb dxy + 23 0.183377 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.832546D-01 Symmetry=ag + MO Center= 1.9D-26, -3.8D-26, 1.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007328 5 Sb dyy 34 -0.737560 5 Sb dxx + 31 -0.308010 5 Sb dyy 39 -0.270056 5 Sb dzz + 28 0.225401 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.843707D-01 Symmetry=ag + MO Center= 2.6D-24, 6.2D-24, -1.4D-23, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.559342 5 Sb s 34 -2.575312 5 Sb dxx + 37 -2.575326 5 Sb dyy 39 -2.575298 5 Sb dzz + 28 -1.140707 5 Sb dxx 31 -1.140702 5 Sb dyy + 33 -1.140711 5 Sb dzz 5 0.987430 5 Sb s + 4 -0.706398 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.961 0.961 0.961 0.999 0.961 0.961 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.961 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.547754 -14.890807 -5.656947 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.547349 -14.890500 -5.656848 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.548159 -14.891115 -5.657045 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.549 -0.049 13.598 + 2 2 24 26 b3g -0.549 -0.049 13.599 + 3 2 24 27 b2g -0.549 -0.049 13.600 + 4 1 27 28 b2g -0.383 0.155 14.628 + 5 1 26 28 b3g -0.383 0.155 14.628 + 6 1 25 28 b1g -0.383 0.155 14.628 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 7.5 + 2 12 0 0.36E-01 0.37E-01 7.9 + 3 18 0 0.53E-02 0.11E-02 7.7 + 4 24 0 0.40E-03 0.97E-05 7.5 + 5 30 6 0.35E-04 0.35E-07 7.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6318.618497082563 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.229598397 a.u. 6.2477 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.66167 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06701 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.19499 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05225 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.17484 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.17485 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92523 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.19891 + ---------------------------------------------------------------------------- + Root 2 b3g 0.229615768 a.u. 6.2482 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.66165 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06701 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.17484 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.14278 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.14274 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.17485 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92523 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.19889 + ---------------------------------------------------------------------------- + Root 3 b2g 0.229633137 a.u. 6.2486 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.66163 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06702 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.17484 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.17484 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05226 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.19504 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92523 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.19887 + ---------------------------------------------------------------------------- + Root 4 b2g 0.316280390 a.u. 8.6064 eV + = 3.7621 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.95033 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19043 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.07646 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99412 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06496 + ---------------------------------------------------------------------------- + Root 5 b3g 0.316294837 a.u. 8.6068 eV + = 3.7621 + ---------------------------------------------------------------------------- + Transition Moments X 0.95057 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19053 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.07648 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99412 + Occ. 26 alpha b3u --- Virt. 37 alpha ag -0.06495 + ---------------------------------------------------------------------------- + Root 6 b1g 0.316309287 a.u. 8.6072 eV + = 3.7621 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.95081 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19064 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.07650 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99412 + Occ. 25 alpha b1u --- Virt. 37 alpha ag -0.06495 + + Target root = 1 + Target symmetry = none + Ground state energy = -6318.618497082563 + Excitation energy = 0.229598396629 + Excited state energy = -6318.388898685934 + + + Task times cpu: 53.0s wall: 53.1s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN II Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 653.0 + Time prior to 1st pass: 653.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5197243623 -6.32D+03 1.19D-02 1.82D-02 655.2 + 3.79D-03 7.08D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6317.5373964433 -1.77D-02 2.83D-03 1.88D-03 657.3 + 1.45D-03 5.98D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6317.5386001408 -1.20D-03 1.60D-03 1.53D-04 659.4 + 9.62D-04 5.08D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6317.5388048891 -2.05D-04 2.21D-04 1.96D-06 661.5 + 3.30D-04 4.66D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6317.5388113229 -6.43D-06 2.92D-05 5.90D-08 663.6 + 7.18D-05 1.65D-07 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6317.5388114999 -1.77D-07 1.67D-06 7.27D-10 665.8 + 1.28D-06 3.92D-11 + + + Total DFT energy = -6317.538811499895 + One electron energy = -8693.507042366724 + Coulomb energy = 2544.482950138934 + Exchange-Corr. energy = -168.514719272105 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000656498 + + Total iterative time = 12.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091364D+01 Symmetry=ag + MO Center= -5.8D-29, 5.3D-29, 4.7D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960310 5 Sb dyy 22 -0.703019 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.149347D+00 Symmetry=ag + MO Center= 8.3D-11, 8.3D-11, 7.7D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191328 5 Sb s 3 0.701198 5 Sb s + 2 -0.260039 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531973D+00 Symmetry=b1u + MO Center= -1.4D-20, -1.4D-20, -7.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171380 5 Sb pz 12 -0.690322 5 Sb pz + 9 -0.201744 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531973D+00 Symmetry=b3u + MO Center= -8.1D-11, -1.5D-20, -1.5D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171380 5 Sb px 10 -0.690323 5 Sb px + 7 -0.201744 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531972D+00 Symmetry=b2u + MO Center= -1.5D-20, -8.1D-11, -1.5D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171380 5 Sb py 11 -0.690323 5 Sb py + 8 -0.201744 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.763306D+00 Symmetry=ag + MO Center= -1.7D-26, -5.7D-27, 2.1D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026942 5 Sb dzz 28 -0.751767 5 Sb dxx + 27 -0.375635 5 Sb dzz 22 0.274981 5 Sb dxx + 31 -0.275175 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.763306D+00 Symmetry=b2g + MO Center= -1.0D-21, 5.5D-32, -1.1D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841459 5 Sb dxz 24 -0.673569 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.763305D+00 Symmetry=b3g + MO Center= 5.5D-32, -1.0D-21, -1.1D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841459 5 Sb dyz 26 -0.673569 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.763304D+00 Symmetry=b1g + MO Center= -1.1D-21, -1.1D-21, 5.2D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841460 5 Sb dxy 23 -0.673569 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.763304D+00 Symmetry=ag + MO Center= 1.8D-26, -2.3D-26, 3.7D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026939 5 Sb dyy 28 -0.751778 5 Sb dxx + 25 -0.375633 5 Sb dyy 22 0.274985 5 Sb dxx + 33 -0.275161 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.345327D-01 Symmetry=ag + MO Center= 1.1D-09, 1.1D-09, 1.0D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671791 5 Sb s 6 0.437407 5 Sb s + 4 0.431030 5 Sb s 3 0.225912 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.665492D-01 Symmetry=b1u + MO Center= 3.0D-19, 3.0D-19, -1.0D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916551 5 Sb pz 15 -0.453253 5 Sb pz + 21 -0.219862 5 Sb pz 12 0.203268 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.665363D-01 Symmetry=b3u + MO Center= -1.1D-09, 3.3D-19, 3.3D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.916598 5 Sb px 13 -0.453269 5 Sb px + 19 -0.219808 5 Sb px 10 0.203275 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.665235D-01 Symmetry=b2u + MO Center= 3.3D-19, -1.1D-09, 3.3D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916645 5 Sb py 14 -0.453284 5 Sb py + 20 -0.219754 5 Sb py 11 0.203281 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.694786D-01 Symmetry=ag + MO Center= 1.5D-10, 1.5D-10, 9.2D-11, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184948 5 Sb s 5 -1.895179 5 Sb s + 34 -1.319241 5 Sb dxx 37 -1.319350 5 Sb dyy + 39 -1.319132 5 Sb dzz 28 -0.512548 5 Sb dxx + 31 -0.512513 5 Sb dyy 33 -0.512582 5 Sb dzz + 4 -0.411258 5 Sb s 3 -0.344474 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.051618D-01 Symmetry=b1u + MO Center= -2.5D-20, -2.5D-20, -8.1D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352798 5 Sb pz 18 1.176176 5 Sb pz + 15 -0.392569 5 Sb pz 12 0.168675 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.052079D-01 Symmetry=b3u + MO Center= -1.4D-10, -2.6D-20, -2.6D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352806 5 Sb px 16 1.176140 5 Sb px + 13 -0.392551 5 Sb px 10 0.168667 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.052540D-01 Symmetry=b2u + MO Center= -2.6D-20, -1.4D-10, -2.6D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352815 5 Sb py 17 1.176103 5 Sb py + 14 -0.392533 5 Sb py 11 0.168659 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.247240D-01 Symmetry=ag + MO Center= 8.2D-26, 7.1D-26, -9.8D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007424 5 Sb dzz 34 -0.737284 5 Sb dxx + 33 -0.321709 5 Sb dzz 37 -0.269718 5 Sb dyy + 28 0.235623 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.247263D-01 Symmetry=b2g + MO Center= -8.8D-38, 5.8D-38, -2.9D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806233 5 Sb dxz 30 -0.576985 5 Sb dxz + 24 0.192516 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.247380D-01 Symmetry=b3g + MO Center= -5.9D-38, -2.8D-36, 1.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806233 5 Sb dyz 32 -0.576984 5 Sb dyz + 26 0.192516 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.247497D-01 Symmetry=b1g + MO Center= -5.4D-35, 3.8D-36, 1.7D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806233 5 Sb dxy 29 -0.576984 5 Sb dxy + 23 0.192516 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.247521D-01 Symmetry=ag + MO Center= -3.5D-28, 1.6D-25, -1.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007168 5 Sb dyy 34 -0.737499 5 Sb dxx + 31 -0.321834 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.235483 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.897425D-01 Symmetry=ag + MO Center= 4.1D-26, 1.8D-25, 1.8D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696357 5 Sb s 34 -2.604845 5 Sb dxx + 37 -2.604858 5 Sb dyy 39 -2.604831 5 Sb dzz + 28 -1.132877 5 Sb dxx 31 -1.132873 5 Sb dyy + 33 -1.132882 5 Sb dzz 5 0.920931 5 Sb s + 4 -0.675645 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091017D+01 Symmetry=ag + MO Center= 1.1D-34, -1.4D-34, 3.6D-35, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960324 5 Sb dyy 22 -0.703033 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.133541D+00 Symmetry=ag + MO Center= 5.9D-11, 5.9D-11, 5.4D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176469 5 Sb s 3 0.699822 5 Sb s + 2 -0.259700 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513720D+00 Symmetry=b1u + MO Center= -9.7D-21, -9.7D-21, -5.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171229 5 Sb pz 12 -0.690367 5 Sb pz + 9 -0.201779 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513718D+00 Symmetry=b3u + MO Center= -6.0D-11, -1.1D-20, -1.1D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171229 5 Sb px 10 -0.690367 5 Sb px + 7 -0.201779 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.513716D+00 Symmetry=b2u + MO Center= -1.1D-20, -6.0D-11, -1.1D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171229 5 Sb py 11 -0.690367 5 Sb py + 8 -0.201779 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750228D+00 Symmetry=ag + MO Center= 3.5D-27, 1.5D-27, -1.2D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031173 5 Sb dzz 28 -0.754857 5 Sb dxx + 27 -0.377017 5 Sb dzz 22 0.275990 5 Sb dxx + 31 -0.276316 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.750228D+00 Symmetry=b2g + MO Center= 4.2D-22, -2.0D-32, 3.9D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.849042 5 Sb dxz 24 -0.676045 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750226D+00 Symmetry=b3g + MO Center= -2.0D-32, 4.2D-22, 3.9D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.849042 5 Sb dyz 26 -0.676045 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.750225D+00 Symmetry=b1g + MO Center= 3.9D-22, 3.9D-22, -2.1D-32, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.849042 5 Sb dxy 23 -0.676046 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750225D+00 Symmetry=ag + MO Center= -5.8D-27, -2.0D-28, -1.6D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031166 5 Sb dyy 28 -0.754879 5 Sb dxx + 25 -0.377014 5 Sb dyy 22 0.275998 5 Sb dxx + 33 -0.276286 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.308070D-01 Symmetry=ag + MO Center= -1.7D-12, -1.7D-12, -7.9D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615614 5 Sb s 6 0.538525 5 Sb s + 4 0.488428 5 Sb s 3 0.225241 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.388119D-02 Symmetry=b1u + MO Center= -2.6D-22, -2.6D-22, 8.8D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.595928 5 Sb pz 18 0.543737 5 Sb pz + 15 -0.322371 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.385429D-02 Symmetry=b3u + MO Center= 1.7D-12, -2.2D-22, -2.2D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.595842 5 Sb px 16 0.543834 5 Sb px + 13 -0.322406 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.382739D-02 Symmetry=b2u + MO Center= -2.2D-22, 1.7D-12, -2.2D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.595756 5 Sb py 17 0.543932 5 Sb py + 14 -0.322441 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.695864D-01 Symmetry=ag + MO Center= 4.8D-09, 4.8D-09, -3.3D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.349803 5 Sb s 5 -1.876138 5 Sb s + 34 -1.398839 5 Sb dxx 37 -1.398899 5 Sb dyy + 39 -1.398780 5 Sb dzz 28 -0.546774 5 Sb dxx + 31 -0.546756 5 Sb dyy 33 -0.546792 5 Sb dzz + 4 -0.439816 5 Sb s 3 -0.347509 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.415678D-01 Symmetry=b1u + MO Center= -6.7D-20, -6.7D-20, 3.3D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.388456 5 Sb pz 21 1.234210 5 Sb pz + 15 -0.505936 5 Sb pz 12 0.219918 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.416068D-01 Symmetry=b3u + MO Center= -4.8D-09, 9.1D-20, 9.6D-20, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.388418 5 Sb px 19 1.234251 5 Sb px + 13 -0.505913 5 Sb px 10 0.219908 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.416459D-01 Symmetry=b2u + MO Center= 9.1D-20, -4.8D-09, 9.6D-20, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.388380 5 Sb py 20 1.234293 5 Sb py + 14 -0.505891 5 Sb py 11 0.219898 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.000065D-01 Symmetry=ag + MO Center= 1.1D-26, 5.1D-27, -2.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007506 5 Sb dzz 34 -0.737404 5 Sb dxx + 33 -0.307911 5 Sb dzz 37 -0.269820 5 Sb dyy + 28 0.225483 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.000088D-01 Symmetry=b2g + MO Center= -1.4D-34, 1.7D-36, 1.5D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806452 5 Sb dxz 30 -0.552207 5 Sb dxz + 24 0.183371 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.000204D-01 Symmetry=b3g + MO Center= 2.5D-36, 1.8D-34, -1.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806452 5 Sb dyz 32 -0.552206 5 Sb dyz + 26 0.183371 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.000321D-01 Symmetry=b1g + MO Center= -4.2D-34, 1.5D-33, 2.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806452 5 Sb dxy 29 -0.552205 5 Sb dxy + 23 0.183370 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.000344D-01 Symmetry=ag + MO Center= 1.5D-26, -4.5D-26, 8.0D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007330 5 Sb dyy 34 -0.737559 5 Sb dxx + 31 -0.307995 5 Sb dyy 39 -0.270053 5 Sb dzz + 28 0.225392 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.001695D-01 Symmetry=ag + MO Center= 4.0D-23, 1.9D-23, -1.4D-23, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.545973 5 Sb s 34 -2.572305 5 Sb dxx + 37 -2.572319 5 Sb dyy 39 -2.572291 5 Sb dzz + 28 -1.141889 5 Sb dxx 31 -1.141885 5 Sb dyy + 33 -1.141894 5 Sb dzz 5 0.995406 5 Sb s + 4 -0.709650 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.959 0.959 0.959 0.999 0.959 0.959 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.959 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.595700 -14.928068 -5.667632 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.595291 -14.927757 -5.667533 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.596110 -14.928379 -5.667730 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN II Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.531 -0.034 13.522 + 2 2 24 26 b3g -0.531 -0.034 13.523 + 3 2 24 27 b2g -0.531 -0.034 13.524 + 4 1 27 28 b2g -0.367 0.169 14.585 + 5 1 26 28 b3g -0.367 0.169 14.586 + 6 1 25 28 b1g -0.367 0.169 14.586 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 7.5 + 2 12 0 0.36E-01 0.37E-01 8.0 + 3 18 0 0.53E-02 0.11E-02 8.0 + 4 24 0 0.40E-03 0.98E-05 8.0 + 5 30 6 0.35E-04 0.37E-07 8.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6317.538811499895 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.231058946 a.u. 6.2874 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.67483 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07015 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.19403 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05199 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.17398 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.17399 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92422 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.20490 + ---------------------------------------------------------------------------- + Root 2 b3g 0.231076509 a.u. 6.2879 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.67481 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07015 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.17398 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14208 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14203 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.17399 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92421 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.20488 + ---------------------------------------------------------------------------- + Root 3 b2g 0.231094069 a.u. 6.2884 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.67479 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07015 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.17398 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.17398 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05200 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.19407 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92421 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.20486 + ---------------------------------------------------------------------------- + Root 4 b2g 0.315331719 a.u. 8.5806 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.94671 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18841 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.07602 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99397 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06485 + ---------------------------------------------------------------------------- + Root 5 b3g 0.315346208 a.u. 8.5810 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.94695 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18852 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.07604 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99398 + Occ. 26 alpha b3u --- Virt. 37 alpha ag -0.06485 + ---------------------------------------------------------------------------- + Root 6 b1g 0.315360700 a.u. 8.5814 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.94719 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18862 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07606 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99398 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06485 + + Target root = 1 + Target symmetry = none + Ground state energy = -6317.538811499895 + Excitation energy = 0.231058946192 + Excited state energy = -6317.307752553704 + + + Task times cpu: 54.7s wall: 54.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN III Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 707.7 + Time prior to 1st pass: 707.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5198574164 -6.32D+03 1.19D-02 1.82D-02 709.9 + 3.79D-03 7.09D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6317.5375414801 -1.77D-02 2.83D-03 1.88D-03 712.0 + 1.45D-03 5.98D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6317.5387467053 -1.21D-03 1.60D-03 1.53D-04 714.1 + 9.61D-04 5.08D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6317.5389515317 -2.05D-04 2.21D-04 1.95D-06 716.3 + 3.28D-04 4.65D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6317.5389579396 -6.41D-06 2.91D-05 5.88D-08 718.4 + 7.14D-05 1.65D-07 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6317.5389581155 -1.76D-07 1.66D-06 7.25D-10 720.5 + 1.28D-06 3.91D-11 + + + Total DFT energy = -6317.538958115517 + One electron energy = -8693.507800860598 + Coulomb energy = 2544.483737547994 + Exchange-Corr. energy = -168.514894802914 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000656471 + + Total iterative time = 12.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091362D+01 Symmetry=ag + MO Center= -6.4D-29, 1.0D-29, -2.5D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960310 5 Sb dyy 22 -0.703019 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.149335D+00 Symmetry=ag + MO Center= -1.2D-28, -7.8D-29, -1.1D-28, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191328 5 Sb s 3 0.701198 5 Sb s + 2 -0.260039 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531962D+00 Symmetry=b1u + MO Center= -3.9D-24, -3.9D-24, 1.4D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171379 5 Sb pz 12 -0.690322 5 Sb pz + 9 -0.201744 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531961D+00 Symmetry=b3u + MO Center= 1.4D-13, -3.9D-24, -3.9D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171379 5 Sb px 10 -0.690322 5 Sb px + 7 -0.201744 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531961D+00 Symmetry=b2u + MO Center= -3.9D-24, 1.4D-13, -3.9D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171379 5 Sb py 11 -0.690322 5 Sb py + 8 -0.201744 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.763302D+00 Symmetry=ag + MO Center= -1.4D-28, -3.3D-29, 1.8D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026940 5 Sb dzz 28 -0.751765 5 Sb dxx + 27 -0.375634 5 Sb dzz 22 0.274981 5 Sb dxx + 31 -0.275174 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.763302D+00 Symmetry=b2g + MO Center= -3.5D-24, 6.8D-37, -3.4D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841454 5 Sb dxz 24 -0.673567 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.763300D+00 Symmetry=b3g + MO Center= 6.8D-37, -3.5D-24, -3.4D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841455 5 Sb dyz 26 -0.673567 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.763299D+00 Symmetry=b1g + MO Center= -3.4D-24, -3.4D-24, 6.9D-37, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841455 5 Sb dxy 23 -0.673567 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.763299D+00 Symmetry=ag + MO Center= 1.1D-28, -1.7D-28, 3.3D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026936 5 Sb dyy 28 -0.751776 5 Sb dxx + 25 -0.375633 5 Sb dyy 22 0.274984 5 Sb dxx + 33 -0.275160 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.345959D-01 Symmetry=ag + MO Center= 1.1D-11, 1.1D-11, 1.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671832 5 Sb s 6 0.437317 5 Sb s + 4 0.430984 5 Sb s 3 0.225912 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.666117D-01 Symmetry=b1u + MO Center= 4.0D-23, 4.0D-23, -1.1D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916596 5 Sb pz 15 -0.453270 5 Sb pz + 21 -0.219811 5 Sb pz 12 0.203276 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.665988D-01 Symmetry=b3u + MO Center= -1.1D-11, 4.0D-23, 4.0D-23, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.916643 5 Sb px 13 -0.453286 5 Sb px + 19 -0.219757 5 Sb px 10 0.203282 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.665860D-01 Symmetry=b2u + MO Center= 4.0D-23, -1.1D-11, 4.0D-23, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916689 5 Sb py 14 -0.453301 5 Sb py + 20 -0.219703 5 Sb py 11 0.203289 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.694525D-01 Symmetry=ag + MO Center= 1.9D-26, 9.0D-27, 1.5D-26, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184882 5 Sb s 5 -1.895200 5 Sb s + 34 -1.319206 5 Sb dxx 37 -1.319315 5 Sb dyy + 39 -1.319097 5 Sb dzz 28 -0.512513 5 Sb dxx + 31 -0.512478 5 Sb dyy 33 -0.512548 5 Sb dzz + 4 -0.411206 5 Sb s 3 -0.344469 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.051345D-01 Symmetry=b1u + MO Center= -3.6D-24, -3.6D-24, 1.4D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352806 5 Sb pz 18 1.176142 5 Sb pz + 15 -0.392553 5 Sb pz 12 0.168668 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.051806D-01 Symmetry=b3u + MO Center= 1.3D-13, -3.5D-24, -3.5D-24, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352815 5 Sb px 16 1.176105 5 Sb px + 13 -0.392535 5 Sb px 10 0.168660 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.052267D-01 Symmetry=b2u + MO Center= -3.5D-24, 1.3D-13, -3.5D-24, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352823 5 Sb py 17 1.176069 5 Sb py + 14 -0.392517 5 Sb py 11 0.168652 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.246646D-01 Symmetry=ag + MO Center= 1.0D-27, 4.7D-29, 1.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007424 5 Sb dzz 34 -0.737284 5 Sb dxx + 33 -0.321717 5 Sb dzz 37 -0.269718 5 Sb dyy + 28 0.235629 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.246669D-01 Symmetry=b2g + MO Center= 2.7D-38, 6.7D-40, 1.8D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806233 5 Sb dxz 30 -0.577000 5 Sb dxz + 24 0.192522 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.246786D-01 Symmetry=b3g + MO Center= -6.5D-40, 1.9D-38, 1.6D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806233 5 Sb dyz 32 -0.577000 5 Sb dyz + 26 0.192522 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.246903D-01 Symmetry=b1g + MO Center= 1.8D-38, 1.1D-38, -2.7D-41, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806233 5 Sb dxy 29 -0.576999 5 Sb dxy + 23 0.192522 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.246926D-01 Symmetry=ag + MO Center= 2.2D-27, -4.7D-27, 6.8D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007167 5 Sb dyy 34 -0.737499 5 Sb dxx + 31 -0.321842 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.235489 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.897041D-01 Symmetry=ag + MO Center= -5.3D-27, 1.7D-27, -7.4D-27, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696424 5 Sb s 34 -2.604864 5 Sb dxx + 37 -2.604877 5 Sb dyy 39 -2.604851 5 Sb dzz + 28 -1.132901 5 Sb dxx 31 -1.132896 5 Sb dyy + 33 -1.132905 5 Sb dzz 5 0.920933 5 Sb s + 4 -0.675677 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091015D+01 Symmetry=ag + MO Center= 1.4D-32, -1.5D-32, 2.3D-19, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960324 5 Sb dyy 22 -0.703033 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.133525D+00 Symmetry=ag + MO Center= 4.9D-11, 4.9D-11, 4.8D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176465 5 Sb s 3 0.699822 5 Sb s + 2 -0.259701 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513703D+00 Symmetry=b1u + MO Center= -8.7D-21, -8.7D-21, -4.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171230 5 Sb pz 12 -0.690368 5 Sb pz + 9 -0.201779 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513701D+00 Symmetry=b3u + MO Center= -4.9D-11, -8.7D-21, -8.7D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171230 5 Sb px 10 -0.690368 5 Sb px + 7 -0.201779 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.513700D+00 Symmetry=b2u + MO Center= -8.7D-21, -4.9D-11, -8.7D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171231 5 Sb py 11 -0.690368 5 Sb py + 8 -0.201779 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750204D+00 Symmetry=ag + MO Center= 1.4D-26, 2.3D-27, -5.1D-18, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031175 5 Sb dzz 28 -0.754859 5 Sb dxx + 27 -0.377018 5 Sb dzz 22 0.275991 5 Sb dxx + 31 -0.276317 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.750204D+00 Symmetry=b2g + MO Center= -1.0D-17, -2.1D-32, 4.0D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.849046 5 Sb dxz 24 -0.676047 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750202D+00 Symmetry=b3g + MO Center= -2.1D-32, -1.0D-17, 4.0D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.849047 5 Sb dyz 26 -0.676047 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.750201D+00 Symmetry=b1g + MO Center= 4.0D-22, 4.0D-22, 6.6D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.849047 5 Sb dxy 23 -0.676047 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750200D+00 Symmetry=ag + MO Center= -2.8D-27, 9.2D-27, -3.7D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031168 5 Sb dyy 28 -0.754881 5 Sb dxx + 25 -0.377015 5 Sb dyy 22 0.275999 5 Sb dxx + 33 -0.276287 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.307162D-01 Symmetry=ag + MO Center= -1.3D-27, 3.2D-27, 1.5D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615445 5 Sb s 6 0.538885 5 Sb s + 4 0.488481 5 Sb s 3 0.225223 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.383573D-02 Symmetry=b1u + MO Center= -2.6D-22, -2.6D-22, 1.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.596135 5 Sb pz 18 0.543505 5 Sb pz + 15 -0.322284 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.380883D-02 Symmetry=b3u + MO Center= -1.3D-11, -9.7D-12, -1.0D-11, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.596048 5 Sb px 16 0.543602 5 Sb px + 13 -0.322319 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.378193D-02 Symmetry=b2u + MO Center= -9.4D-20, 1.2D-13, -6.6D-20, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.595962 5 Sb py 17 0.543699 5 Sb py + 14 -0.322355 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.695564D-01 Symmetry=ag + MO Center= 7.4D-12, 1.7D-23, 5.0D-19, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.350028 5 Sb s 5 -1.876114 5 Sb s + 34 -1.398964 5 Sb dxx 37 -1.399023 5 Sb dyy + 39 -1.398904 5 Sb dzz 28 -0.546851 5 Sb dxx + 31 -0.546834 5 Sb dyy 33 -0.546869 5 Sb dzz + 4 -0.439930 5 Sb s 3 -0.347527 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.416271D-01 Symmetry=b1u + MO Center= -1.1D-23, -1.1D-23, 2.9D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.388547 5 Sb pz 21 1.234110 5 Sb pz + 15 -0.505988 5 Sb pz 12 0.219941 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.416661D-01 Symmetry=b3u + MO Center= 3.3D-13, -1.2D-23, -1.2D-23, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.388509 5 Sb px 19 1.234152 5 Sb px + 13 -0.505965 5 Sb px 10 0.219931 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.417051D-01 Symmetry=b2u + MO Center= -1.2D-23, 3.3D-13, -1.2D-23, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.388471 5 Sb py 20 1.234193 5 Sb py + 14 -0.505942 5 Sb py 11 0.219921 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.000713D-01 Symmetry=ag + MO Center= 2.9D-12, 1.0D-28, 4.7D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007506 5 Sb dzz 34 -0.737404 5 Sb dxx + 33 -0.307903 5 Sb dzz 37 -0.269820 5 Sb dyy + 28 0.225477 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.000736D-01 Symmetry=b2g + MO Center= 8.2D-19, -1.7D-32, 1.0D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806453 5 Sb dxz 30 -0.552192 5 Sb dxz + 24 0.183365 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.000852D-01 Symmetry=b3g + MO Center= 6.3D-24, 8.2D-19, -4.4D-29, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806453 5 Sb dyz 32 -0.552191 5 Sb dyz + 26 0.183365 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.000968D-01 Symmetry=b1g + MO Center= 9.3D-24, 9.7D-12, -2.9D-29, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806453 5 Sb dxy 29 -0.552190 5 Sb dxy + 23 0.183365 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.000991D-01 Symmetry=ag + MO Center= 2.9D-12, -6.0D-28, 3.5D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007330 5 Sb dyy 34 -0.737559 5 Sb dxx + 31 -0.307986 5 Sb dyy 39 -0.270053 5 Sb dzz + 28 0.225385 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.002023D-01 Symmetry=ag + MO Center= -2.1D-14, 7.5D-27, 2.2D-20, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.545744 5 Sb s 34 -2.572249 5 Sb dxx + 37 -2.572263 5 Sb dyy 39 -2.572235 5 Sb dzz + 28 -1.141883 5 Sb dxx 31 -1.141879 5 Sb dyy + 33 -1.141887 5 Sb dzz 5 0.995503 5 Sb s + 4 -0.709664 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.959 0.959 0.959 0.999 0.959 0.959 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.959 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.595327 -14.927504 -5.667823 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.594918 -14.927193 -5.667724 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.595737 -14.927815 -5.667921 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN III Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.531 -0.034 13.521 + 2 2 24 26 b3g -0.531 -0.034 13.522 + 3 2 24 27 b2g -0.531 -0.034 13.522 + 4 1 27 28 b2g -0.367 0.169 14.586 + 5 1 26 28 b3g -0.367 0.169 14.587 + 6 1 25 28 b1g -0.367 0.169 14.587 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 7.6 + 2 12 0 0.36E-01 0.37E-01 7.9 + 3 18 0 0.53E-02 0.11E-02 7.9 + 4 24 0 0.40E-03 0.98E-05 7.8 + 5 30 6 0.35E-04 0.37E-07 7.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6317.538958115517 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.231143506 a.u. 6.2897 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.67522 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07026 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.19403 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05199 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.17398 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.17399 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92415 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.20514 + ---------------------------------------------------------------------------- + Root 2 b3g 0.231161070 a.u. 6.2902 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X -0.67521 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07026 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.17398 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.14208 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.14203 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.17399 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92415 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.20512 + ---------------------------------------------------------------------------- + Root 3 b2g 0.231178632 a.u. 6.2907 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.67519 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07026 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.17398 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.17398 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05200 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.19407 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92415 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.20510 + ---------------------------------------------------------------------------- + Root 4 b2g 0.315372709 a.u. 8.5817 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.94649 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18835 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.07600 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99397 + Occ. 27 alpha b2u --- Virt. 37 alpha ag -0.06486 + ---------------------------------------------------------------------------- + Root 5 b3g 0.315387195 a.u. 8.5821 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.94673 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18846 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.07602 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99397 + Occ. 26 alpha b3u --- Virt. 37 alpha ag -0.06486 + ---------------------------------------------------------------------------- + Root 6 b1g 0.315401683 a.u. 8.5825 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.94697 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18856 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07604 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99397 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06485 + + Target root = 1 + Target symmetry = none + Ground state energy = -6317.538958115517 + Excitation energy = 0.231143506204 + Excited state energy = -6317.307814609312 + + + Task times cpu: 54.2s wall: 54.3s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN IV Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 761.9 + Time prior to 1st pass: 761.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5206699777 -6.32D+03 1.19D-02 1.82D-02 763.9 + 3.75D-03 7.13D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6317.5384114908 -1.77D-02 2.84D-03 1.89D-03 765.9 + 1.46D-03 6.00D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6317.5396242545 -1.21D-03 1.60D-03 1.53D-04 767.9 + 9.53D-04 5.08D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6317.5398288441 -2.05D-04 2.18D-04 1.92D-06 769.9 + 3.15D-04 4.50D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6317.5398350062 -6.16D-06 2.84D-05 5.70D-08 771.9 + 6.77D-05 1.57D-07 + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6317.5398351720 -1.66D-07 1.65D-06 7.08D-10 773.9 + 1.25D-06 3.79D-11 + + + Total DFT energy = -6317.539835172006 + One electron energy = -8693.510138116770 + Coulomb energy = 2544.486185105691 + Exchange-Corr. energy = -168.515882160927 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000656357 + + Total iterative time = 12.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091357D+01 Symmetry=ag + MO Center= -2.5D-29, 2.8D-29, -2.1D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960310 5 Sb dyy 22 -0.703019 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.149297D+00 Symmetry=ag + MO Center= 1.6D-29, 1.5D-29, 3.1D-30, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191329 5 Sb s 3 0.701197 5 Sb s + 2 -0.260038 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531932D+00 Symmetry=b1u + MO Center= -4.2D-24, -4.2D-24, 1.5D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171372 5 Sb pz 12 -0.690319 5 Sb pz + 9 -0.201743 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531932D+00 Symmetry=b3u + MO Center= 1.5D-13, -4.1D-24, -4.1D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171372 5 Sb px 10 -0.690319 5 Sb px + 7 -0.201743 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531931D+00 Symmetry=b2u + MO Center= -4.1D-24, 1.5D-13, -4.1D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171372 5 Sb py 11 -0.690319 5 Sb py + 8 -0.201743 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.763305D+00 Symmetry=ag + MO Center= -7.7D-29, -2.2D-29, 2.1D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026926 5 Sb dzz 28 -0.751755 5 Sb dxx + 27 -0.375630 5 Sb dzz 22 0.274978 5 Sb dxx + 31 -0.275170 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.763305D+00 Symmetry=b2g + MO Center= -3.7D-24, 7.8D-37, -3.7D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841430 5 Sb dxz 24 -0.673559 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.763304D+00 Symmetry=b3g + MO Center= 7.8D-37, -3.7D-24, -3.7D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841430 5 Sb dyz 26 -0.673559 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.763303D+00 Symmetry=b1g + MO Center= -3.7D-24, -3.7D-24, 7.8D-37, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841430 5 Sb dxy 23 -0.673559 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.763303D+00 Symmetry=ag + MO Center= 1.5D-28, -2.4D-28, 6.2D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026922 5 Sb dyy 28 -0.751766 5 Sb dxx + 25 -0.375628 5 Sb dyy 22 0.274981 5 Sb dxx + 33 -0.275157 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.349476D-01 Symmetry=ag + MO Center= 1.1D-11, 1.1D-11, 1.1D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671984 5 Sb s 6 0.436905 5 Sb s + 4 0.430754 5 Sb s 3 0.225905 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.669699D-01 Symmetry=b1u + MO Center= 4.1D-23, 4.1D-23, -1.1D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916786 5 Sb pz 15 -0.453345 5 Sb pz + 21 -0.219592 5 Sb pz 12 0.203310 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.669571D-01 Symmetry=b3u + MO Center= -1.2D-11, 4.2D-23, 4.2D-23, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.916833 5 Sb px 13 -0.453361 5 Sb px + 19 -0.219538 5 Sb px 10 0.203316 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.669443D-01 Symmetry=b2u + MO Center= 4.2D-23, -1.2D-11, 4.2D-23, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916880 5 Sb py 14 -0.453376 5 Sb py + 20 -0.219484 5 Sb py 11 0.203323 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.692669D-01 Symmetry=ag + MO Center= 1.5D-10, 1.5D-10, 9.8D-11, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184537 5 Sb s 5 -1.895331 5 Sb s + 34 -1.319029 5 Sb dxx 37 -1.319138 5 Sb dyy + 39 -1.318920 5 Sb dzz 28 -0.512327 5 Sb dxx + 31 -0.512292 5 Sb dyy 33 -0.512362 5 Sb dzz + 4 -0.410930 5 Sb s 3 -0.344445 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.049607D-01 Symmetry=b1u + MO Center= -1.4D-22, -1.4D-22, -9.8D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352841 5 Sb pz 18 1.175993 5 Sb pz + 15 -0.392486 5 Sb pz 12 0.168639 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.050068D-01 Symmetry=b3u + MO Center= -1.5D-10, -2.2D-22, -2.2D-22, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352850 5 Sb px 16 1.175957 5 Sb px + 13 -0.392468 5 Sb px 10 0.168631 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.050529D-01 Symmetry=b2u + MO Center= -2.2D-22, -1.5D-10, -2.2D-22, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352859 5 Sb py 17 1.175920 5 Sb py + 14 -0.392450 5 Sb py 11 0.168623 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.243108D-01 Symmetry=ag + MO Center= -7.0D-27, 2.2D-27, -2.7D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007423 5 Sb dzz 34 -0.737284 5 Sb dxx + 33 -0.321761 5 Sb dzz 37 -0.269718 5 Sb dyy + 28 0.235661 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.243131D-01 Symmetry=b2g + MO Center= -4.8D-37, 1.3D-38, -7.6D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806232 5 Sb dxz 30 -0.577079 5 Sb dxz + 24 0.192551 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.243248D-01 Symmetry=b3g + MO Center= -1.2D-38, -4.9D-37, -8.7D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806232 5 Sb dyz 32 -0.577078 5 Sb dyz + 26 0.192551 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.243366D-01 Symmetry=b1g + MO Center= -1.1D-36, -6.3D-37, 1.2D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806232 5 Sb dxy 29 -0.577077 5 Sb dxy + 23 0.192550 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.243389D-01 Symmetry=ag + MO Center= 6.1D-27, -5.4D-27, 7.3D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007167 5 Sb dyy 34 -0.737498 5 Sb dxx + 31 -0.321886 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.235521 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.894683D-01 Symmetry=ag + MO Center= 3.2D-25, 2.4D-25, 9.2D-26, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696767 5 Sb s 34 -2.604965 5 Sb dxx + 37 -2.604978 5 Sb dyy 39 -2.604952 5 Sb dzz + 28 -1.133030 5 Sb dxx 31 -1.133026 5 Sb dyy + 33 -1.133035 5 Sb dzz 5 0.920962 5 Sb s + 4 -0.675847 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091010D+01 Symmetry=ag + MO Center= 4.8D-29, -1.9D-29, 2.1D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960324 5 Sb dyy 22 -0.703033 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.133476D+00 Symmetry=ag + MO Center= 5.2D-11, 5.2D-11, 5.1D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176448 5 Sb s 3 0.699822 5 Sb s + 2 -0.259701 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513651D+00 Symmetry=b1u + MO Center= -9.2D-21, -9.2D-21, -5.1D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171239 5 Sb pz 12 -0.690372 5 Sb pz + 9 -0.201780 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513650D+00 Symmetry=b3u + MO Center= -5.2D-11, -9.4D-21, -9.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171239 5 Sb px 10 -0.690372 5 Sb px + 7 -0.201780 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.513648D+00 Symmetry=b2u + MO Center= -9.4D-21, -5.2D-11, -9.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171239 5 Sb py 11 -0.690372 5 Sb py + 8 -0.201780 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750113D+00 Symmetry=ag + MO Center= 1.1D-26, 3.0D-27, -2.0D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031190 5 Sb dzz 28 -0.754870 5 Sb dxx + 27 -0.377022 5 Sb dzz 22 0.275995 5 Sb dxx + 31 -0.276320 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.750113D+00 Symmetry=b2g + MO Center= 3.7D-22, -1.9D-32, 3.6D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.849072 5 Sb dxz 24 -0.676056 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750111D+00 Symmetry=b3g + MO Center= -1.9D-32, 3.7D-22, 3.6D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.849072 5 Sb dyz 26 -0.676056 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.750110D+00 Symmetry=b1g + MO Center= 3.6D-22, 3.6D-22, -1.9D-32, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.849073 5 Sb dxy 23 -0.676056 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750109D+00 Symmetry=ag + MO Center= -9.8D-28, -5.5D-28, 1.3D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031183 5 Sb dyy 28 -0.754891 5 Sb dxx + 25 -0.377020 5 Sb dyy 22 0.276003 5 Sb dxx + 33 -0.276291 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.302405D-01 Symmetry=ag + MO Center= -1.3D-27, 1.5D-27, 1.2D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.614446 5 Sb s 6 0.541612 5 Sb s + 4 0.488651 5 Sb s 3 0.225095 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.385050D-02 Symmetry=b1u + MO Center= -2.2D-22, -2.2D-22, 1.2D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.599408 5 Sb pz 18 -0.539817 5 Sb pz + 15 0.320929 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.382350D-02 Symmetry=b3u + MO Center= 9.1D-14, -1.9D-22, -1.9D-22, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.599322 5 Sb px 16 -0.539915 5 Sb px + 13 0.320965 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.379650D-02 Symmetry=b2u + MO Center= -1.9D-22, 9.1D-14, -1.9D-22, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.599235 5 Sb py 17 -0.540013 5 Sb py + 14 0.321000 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.690194D-01 Symmetry=ag + MO Center= 4.4D-09, 4.4D-09, -3.5D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.353452 5 Sb s 5 -1.875428 5 Sb s + 34 -1.400702 5 Sb dxx 37 -1.400761 5 Sb dyy + 39 -1.400642 5 Sb dzz 28 -0.547973 5 Sb dxx + 31 -0.547955 5 Sb dyy 33 -0.547990 5 Sb dzz + 4 -0.441337 5 Sb s 3 -0.347674 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.410305D-01 Symmetry=b1u + MO Center= -7.9D-20, -7.9D-20, 3.5D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.389985 5 Sb pz 21 1.232523 5 Sb pz + 15 -0.506829 5 Sb pz 12 0.220323 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.410695D-01 Symmetry=b3u + MO Center= -4.4D-09, 9.6D-20, 1.0D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.389947 5 Sb px 19 1.232565 5 Sb px + 13 -0.506806 5 Sb px 10 0.220312 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.411085D-01 Symmetry=b2u + MO Center= 9.6D-20, -4.4D-09, 1.0D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.389909 5 Sb py 20 1.232608 5 Sb py + 14 -0.506784 5 Sb py 11 0.220302 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.004294D-01 Symmetry=ag + MO Center= -5.5D-26, -1.5D-26, -2.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007506 5 Sb dzz 34 -0.737404 5 Sb dxx + 33 -0.307855 5 Sb dzz 37 -0.269821 5 Sb dyy + 28 0.225441 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.004317D-01 Symmetry=b2g + MO Center= 1.0D-34, 1.4D-40, 1.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806453 5 Sb dxz 30 -0.552105 5 Sb dxz + 24 0.183334 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.004433D-01 Symmetry=b3g + MO Center= -6.7D-41, 9.0D-34, -8.7D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806453 5 Sb dyz 32 -0.552104 5 Sb dyz + 26 0.183333 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.004549D-01 Symmetry=b1g + MO Center= -3.5D-34, 4.0D-34, -1.7D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806453 5 Sb dxy 29 -0.552103 5 Sb dxy + 23 0.183333 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.004572D-01 Symmetry=ag + MO Center= -1.7D-26, -7.5D-26, 1.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007331 5 Sb dyy 34 -0.737558 5 Sb dxx + 31 -0.307937 5 Sb dyy 39 -0.270053 5 Sb dzz + 28 0.225350 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.001492D-01 Symmetry=ag + MO Center= 1.1D-23, 2.7D-24, -8.0D-24, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.542617 5 Sb s 34 -2.571516 5 Sb dxx + 37 -2.571530 5 Sb dyy 39 -2.571502 5 Sb dzz + 28 -1.141911 5 Sb dxx 31 -1.141906 5 Sb dyy + 33 -1.141915 5 Sb dzz 5 0.996922 5 Sb s + 4 -0.710074 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.958 0.958 0.958 0.999 0.958 0.958 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.958 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.594213 -14.925162 -5.669051 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.593804 -14.924851 -5.668952 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.594622 -14.925473 -5.669149 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN IV Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.530 -0.034 13.507 + 2 2 24 26 b3g -0.530 -0.034 13.508 + 3 2 24 27 b2g -0.530 -0.034 13.509 + 4 1 27 28 b2g -0.367 0.169 14.591 + 5 1 26 28 b3g -0.367 0.169 14.591 + 6 1 25 28 b1g -0.367 0.169 14.592 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 7.1 + 2 12 0 0.36E-01 0.38E-01 7.6 + 3 18 0 0.53E-02 0.11E-02 7.6 + 4 24 0 0.40E-03 0.95E-05 7.6 + 5 30 6 0.34E-04 0.35E-07 7.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6317.539835172006 a.u. + = 3.7513 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.231740820 a.u. 6.3060 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.67819 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07106 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.19400 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05198 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.17395 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.17396 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92340 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.20810 + ---------------------------------------------------------------------------- + Root 2 b3g 0.231758395 a.u. 6.3065 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.67817 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07106 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.17395 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.14205 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.14201 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.17396 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92339 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.20809 + ---------------------------------------------------------------------------- + Root 3 b2g 0.231775968 a.u. 6.3069 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.67815 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07106 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.17395 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.17395 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05199 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.19404 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92339 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.20807 + ---------------------------------------------------------------------------- + Root 4 b2g 0.315604020 a.u. 8.5880 eV + = 3.7618 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.94513 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18795 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.07582 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99391 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06491 + ---------------------------------------------------------------------------- + Root 5 b3g 0.315618483 a.u. 8.5884 eV + = 3.7618 + ---------------------------------------------------------------------------- + Transition Moments X -0.94537 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18805 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.07584 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99391 + Occ. 26 alpha b3u --- Virt. 37 alpha ag 0.06491 + ---------------------------------------------------------------------------- + Root 6 b1g 0.315632948 a.u. 8.5888 eV + = 3.7618 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.94561 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18815 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.07586 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99391 + Occ. 25 alpha b1u --- Virt. 37 alpha ag -0.06490 + + Target root = 1 + Target symmetry = none + Ground state energy = -6317.539835172006 + Excitation energy = 0.231740820207 + Excited state energy = -6317.308094351799 + + + Task times cpu: 51.7s wall: 51.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 813.7 + Time prior to 1st pass: 813.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.5200057871 -6.32D+03 1.19D-02 1.82D-02 815.9 + 3.78D-03 7.10D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6317.5377056056 -1.77D-02 2.83D-03 1.88D-03 817.9 + 1.45D-03 5.99D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6317.5389130106 -1.21D-03 1.60D-03 1.53D-04 819.9 + 9.61D-04 5.09D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6317.5391180022 -2.05D-04 2.20D-04 1.95D-06 821.9 + 3.26D-04 4.63D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6317.5391243751 -6.37D-06 2.90D-05 5.86D-08 824.0 + 7.07D-05 1.63D-07 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6317.5391245492 -1.74D-07 1.66D-06 7.23D-10 826.2 + 1.27D-06 3.88D-11 + + + Total DFT energy = -6317.539124549246 + One electron energy = -8693.508784181702 + Coulomb energy = 2544.484758099809 + Exchange-Corr. energy = -168.515098467352 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000656434 + + Total iterative time = 12.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091360D+01 Symmetry=ag + MO Center= -2.2D-30, 3.4D-30, -9.9D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960310 5 Sb dyy 22 -0.703019 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.149318D+00 Symmetry=ag + MO Center= 7.0D-13, 7.0D-13, 7.2D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191329 5 Sb s 3 0.701198 5 Sb s + 2 -0.260039 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531947D+00 Symmetry=b1u + MO Center= -1.6D-24, -1.6D-24, -7.0D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171377 5 Sb pz 12 -0.690321 5 Sb pz + 9 -0.201743 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531947D+00 Symmetry=b3u + MO Center= -6.8D-13, -1.6D-24, -1.6D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171377 5 Sb px 10 -0.690321 5 Sb px + 7 -0.201743 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531946D+00 Symmetry=b2u + MO Center= -1.6D-24, -6.8D-13, -1.6D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171377 5 Sb py 11 -0.690321 5 Sb py + 8 -0.201743 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.763295D+00 Symmetry=ag + MO Center= -4.3D-29, 1.1D-29, 8.9D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026937 5 Sb dzz 28 -0.751763 5 Sb dxx + 27 -0.375633 5 Sb dzz 22 0.274980 5 Sb dxx + 31 -0.275173 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.763295D+00 Symmetry=b2g + MO Center= -4.0D-25, 2.1D-37, -4.1D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841449 5 Sb dxz 24 -0.673565 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.763294D+00 Symmetry=b3g + MO Center= 2.1D-37, -4.0D-25, -4.1D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841449 5 Sb dyz 26 -0.673565 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.763292D+00 Symmetry=b1g + MO Center= -4.1D-25, -4.1D-25, 2.1D-37, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841449 5 Sb dxy 23 -0.673565 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.763292D+00 Symmetry=ag + MO Center= -1.7D-29, 5.4D-29, -4.4D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026933 5 Sb dyy 28 -0.751774 5 Sb dxx + 25 -0.375632 5 Sb dyy 22 0.274984 5 Sb dxx + 33 -0.275160 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.346694D-01 Symmetry=ag + MO Center= 1.1D-09, 1.1D-09, 1.1D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671891 5 Sb s 6 0.437199 5 Sb s + 4 0.430929 5 Sb s 3 0.225914 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.666820D-01 Symmetry=b1u + MO Center= 4.9D-19, 4.9D-19, -1.1D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916657 5 Sb pz 15 -0.453294 5 Sb pz + 21 -0.219740 5 Sb pz 12 0.203286 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.666692D-01 Symmetry=b3u + MO Center= -1.1D-09, 4.8D-19, 4.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.916704 5 Sb px 13 -0.453309 5 Sb px + 19 -0.219686 5 Sb px 10 0.203293 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.666563D-01 Symmetry=b2u + MO Center= 4.8D-19, -1.1D-09, 4.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916751 5 Sb py 14 -0.453324 5 Sb py + 20 -0.219632 5 Sb py 11 0.203299 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.694285D-01 Symmetry=ag + MO Center= 1.5D-10, 1.5D-10, 9.5D-11, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.184802 5 Sb s 5 -1.895222 5 Sb s + 34 -1.319163 5 Sb dxx 37 -1.319272 5 Sb dyy + 39 -1.319054 5 Sb dzz 28 -0.512473 5 Sb dxx + 31 -0.512438 5 Sb dyy 33 -0.512507 5 Sb dzz + 4 -0.411143 5 Sb s 3 -0.344462 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.051076D-01 Symmetry=b1u + MO Center= -5.3D-20, -5.3D-20, -7.9D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352817 5 Sb pz 18 1.176094 5 Sb pz + 15 -0.392531 5 Sb pz 12 0.168658 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.051537D-01 Symmetry=b3u + MO Center= -1.3D-10, -5.1D-20, -5.2D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352826 5 Sb px 16 1.176057 5 Sb px + 13 -0.392513 5 Sb px 10 0.168650 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.051997D-01 Symmetry=b2u + MO Center= -5.1D-20, -1.3D-10, -5.2D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352835 5 Sb py 17 1.176021 5 Sb py + 14 -0.392495 5 Sb py 11 0.168642 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.246001D-01 Symmetry=ag + MO Center= 1.6D-25, -2.1D-26, -6.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007424 5 Sb dzz 34 -0.737284 5 Sb dxx + 33 -0.321728 5 Sb dzz 37 -0.269718 5 Sb dyy + 28 0.235637 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.246024D-01 Symmetry=b2g + MO Center= 8.6D-35, 8.5D-38, 2.6D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806233 5 Sb dxz 30 -0.577019 5 Sb dxz + 24 0.192529 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.246141D-01 Symmetry=b3g + MO Center= -8.8D-38, 3.0D-35, -2.8D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806233 5 Sb dyz 32 -0.577018 5 Sb dyz + 26 0.192529 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.246258D-01 Symmetry=b1g + MO Center= -1.4D-34, -1.8D-34, 3.2D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806233 5 Sb dxy 29 -0.577017 5 Sb dxy + 23 0.192528 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.246281D-01 Symmetry=ag + MO Center= 8.3D-26, -2.4D-25, -4.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007167 5 Sb dyy 34 -0.737499 5 Sb dxx + 31 -0.321852 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.235497 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.896633D-01 Symmetry=ag + MO Center= 1.0D-24, 1.2D-24, 1.7D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696504 5 Sb s 34 -2.604887 5 Sb dxx + 37 -2.604901 5 Sb dyy 39 -2.604874 5 Sb dzz + 28 -1.132926 5 Sb dxx 31 -1.132922 5 Sb dyy + 33 -1.132931 5 Sb dzz 5 0.920931 5 Sb s + 4 -0.675710 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091013D+01 Symmetry=ag + MO Center= -6.3D-31, 9.7D-31, -3.5D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960324 5 Sb dyy 22 -0.703033 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.133503D+00 Symmetry=ag + MO Center= 4.7D-13, 4.7D-13, 4.8D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176461 5 Sb s 3 0.699822 5 Sb s + 2 -0.259701 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513681D+00 Symmetry=b1u + MO Center= -1.3D-24, -1.3D-24, -4.7D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171232 5 Sb pz 12 -0.690369 5 Sb pz + 9 -0.201779 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513679D+00 Symmetry=b3u + MO Center= -4.6D-13, -1.2D-24, -1.2D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171232 5 Sb px 10 -0.690369 5 Sb px + 7 -0.201779 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.513678D+00 Symmetry=b2u + MO Center= -1.2D-24, -4.6D-13, -1.2D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171232 5 Sb py 11 -0.690369 5 Sb py + 8 -0.201779 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750173D+00 Symmetry=ag + MO Center= -3.1D-29, -1.1D-29, -1.1D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031178 5 Sb dzz 28 -0.754862 5 Sb dxx + 27 -0.377019 5 Sb dzz 22 0.275992 5 Sb dxx + 31 -0.276317 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.750173D+00 Symmetry=b2g + MO Center= -3.5D-25, 1.8D-37, -3.5D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.849052 5 Sb dxz 24 -0.676049 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750171D+00 Symmetry=b3g + MO Center= 1.8D-37, -3.5D-25, -3.5D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.849052 5 Sb dyz 26 -0.676049 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.750170D+00 Symmetry=b1g + MO Center= -3.5D-25, -3.5D-25, 1.8D-37, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.849052 5 Sb dxy 23 -0.676049 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750170D+00 Symmetry=ag + MO Center= 1.9D-29, -4.3D-29, 1.2D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031171 5 Sb dyy 28 -0.754883 5 Sb dxx + 25 -0.377016 5 Sb dyy 22 0.276000 5 Sb dxx + 33 -0.276287 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.306108D-01 Symmetry=ag + MO Center= -2.5D-29, -3.5D-29, -1.6D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615210 5 Sb s 6 0.539498 5 Sb s + 4 0.488501 5 Sb s 3 0.225190 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.388743D-02 Symmetry=b1u + MO Center= -9.7D-12, -9.7D-12, -3.5D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.597264 5 Sb pz 18 -0.542234 5 Sb pz + 15 0.321819 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.386049D-02 Symmetry=b3u + MO Center= -8.0D-16, -4.5D-20, -6.6D-20, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.597178 5 Sb px 16 -0.542331 5 Sb px + 13 0.321854 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.383356D-02 Symmetry=b2u + MO Center= -2.2D-20, -8.0D-16, -3.3D-20, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.597091 5 Sb py 17 -0.542428 5 Sb py + 14 0.321889 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.694117D-01 Symmetry=ag + MO Center= 4.2D-11, 4.2D-11, -8.9D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.351103 5 Sb s 5 -1.875877 5 Sb s + 34 -1.399501 5 Sb dxx 37 -1.399560 5 Sb dyy + 39 -1.399442 5 Sb dzz 28 -0.547205 5 Sb dxx + 31 -0.547187 5 Sb dyy 33 -0.547222 5 Sb dzz + 4 -0.440362 5 Sb s 3 -0.347566 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.413100D-01 Symmetry=b1u + MO Center= -6.3D-24, -6.3D-24, 3.5D-11, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.389044 5 Sb pz 21 1.233564 5 Sb pz + 15 -0.506280 5 Sb pz 12 0.220074 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.413490D-01 Symmetry=b3u + MO Center= -4.2D-11, 6.8D-24, 6.1D-23, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.389006 5 Sb px 19 1.233606 5 Sb px + 13 -0.506257 5 Sb px 10 0.220064 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.413880D-01 Symmetry=b2u + MO Center= 6.8D-24, -4.2D-11, 6.1D-23, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.388968 5 Sb py 20 1.233647 5 Sb py + 14 -0.506234 5 Sb py 11 0.220053 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.001426D-01 Symmetry=ag + MO Center= -3.5D-28, -1.1D-28, 7.9D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007506 5 Sb dzz 34 -0.737404 5 Sb dxx + 33 -0.307893 5 Sb dzz 37 -0.269820 5 Sb dyy + 28 0.225469 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.001449D-01 Symmetry=b2g + MO Center= 9.7D-12, -1.3D-33, -1.1D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806453 5 Sb dxz 30 -0.552174 5 Sb dxz + 24 0.183359 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.001566D-01 Symmetry=b3g + MO Center= 4.5D-42, 9.7D-12, -1.1D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806453 5 Sb dyz 32 -0.552173 5 Sb dyz + 26 0.183359 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.001682D-01 Symmetry=b1g + MO Center= 1.2D-35, 1.4D-35, -7.0D-23, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806453 5 Sb dxy 29 -0.552172 5 Sb dxy + 23 0.183358 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.001705D-01 Symmetry=ag + MO Center= 2.2D-29, -3.5D-29, 5.7D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007330 5 Sb dyy 34 -0.737559 5 Sb dxx + 31 -0.307976 5 Sb dyy 39 -0.270053 5 Sb dzz + 28 0.225378 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.001501D-01 Symmetry=ag + MO Center= 7.8D-26, 1.7D-25, -8.2D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.544805 5 Sb s 34 -2.572032 5 Sb dxx + 37 -2.572046 5 Sb dyy 39 -2.572018 5 Sb dzz + 28 -1.141916 5 Sb dxx 31 -1.141912 5 Sb dyy + 33 -1.141921 5 Sb dzz 5 0.995967 5 Sb s + 4 -0.709826 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.958 0.958 0.958 0.999 0.958 0.958 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.958 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7513 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.594836 -14.926706 -5.668130 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.594426 -14.926395 -5.668032 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.595245 -14.927017 -5.668228 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + VWN V Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.531 -0.034 13.517 + 2 2 24 26 b3g -0.531 -0.034 13.517 + 3 2 24 27 b2g -0.531 -0.034 13.518 + 4 1 27 28 b2g -0.367 0.169 14.588 + 5 1 26 28 b3g -0.367 0.169 14.588 + 6 1 25 28 b1g -0.367 0.169 14.588 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 7.5 + 2 12 0 0.36E-01 0.37E-01 7.6 + 3 18 0 0.53E-02 0.11E-02 7.9 + 4 24 0 0.40E-03 0.97E-05 7.9 + 5 30 6 0.35E-04 0.36E-07 7.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6317.539124549246 a.u. + = 3.7513 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.231224460 a.u. 6.2919 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.67579 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07040 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.19401 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05198 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.17397 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.17397 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92397 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.20593 + ---------------------------------------------------------------------------- + Root 2 b3g 0.231242033 a.u. 6.2924 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.67577 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07040 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.17396 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14206 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14202 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.17397 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92396 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.20591 + ---------------------------------------------------------------------------- + Root 3 b2g 0.231259603 a.u. 6.2929 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.67575 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07040 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.17396 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.17397 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05200 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.19406 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92396 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.20589 + ---------------------------------------------------------------------------- + Root 4 b2g 0.315426255 a.u. 8.5832 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.94624 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18828 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.07598 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99396 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06487 + ---------------------------------------------------------------------------- + Root 5 b3g 0.315440736 a.u. 8.5836 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.94648 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18839 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.07600 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99396 + Occ. 26 alpha b3u --- Virt. 37 alpha ag -0.06487 + ---------------------------------------------------------------------------- + Root 6 b1g 0.315455219 a.u. 8.5840 eV + = 3.7620 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.94672 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18849 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07601 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99396 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06487 + + Target root = 1 + Target symmetry = none + Ground state energy = -6317.539124549246 + Excitation energy = 0.231224460101 + Excited state energy = -6317.307900089144 + + + Task times cpu: 53.4s wall: 53.4s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 867.0 + Time prior to 1st pass: 867.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.4985686628 -6.32D+03 1.19D-02 1.81D-02 869.0 + 3.79D-03 7.03D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6317.5161809125 -1.76D-02 2.83D-03 1.87D-03 871.0 + 1.45D-03 5.96D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6317.5173838667 -1.20D-03 1.60D-03 1.53D-04 873.1 + 9.71D-04 5.12D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6317.5175891599 -2.05D-04 2.23D-04 1.98D-06 875.1 + 3.37D-04 4.75D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6317.5175957334 -6.57D-06 2.96D-05 6.01D-08 877.2 + 7.33D-05 1.69D-07 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6317.5175959151 -1.82D-07 1.68D-06 7.38D-10 879.4 + 1.27D-06 3.89D-11 + + + Total DFT energy = -6317.517595915093 + One electron energy = -8693.495564892772 + Coulomb energy = 2544.471121140912 + Exchange-Corr. energy = -168.493152163233 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000656580 + + Total iterative time = 12.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091342D+01 Symmetry=ag + MO Center= -2.9D-29, 4.9D-29, -1.2D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960310 5 Sb dyy 22 -0.703019 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.149051D+00 Symmetry=ag + MO Center= 7.1D-13, 7.1D-13, 7.1D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191331 5 Sb s 3 0.701193 5 Sb s + 2 -0.260039 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531681D+00 Symmetry=b1u + MO Center= -5.1D-24, -5.1D-24, -5.6D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171377 5 Sb pz 12 -0.690320 5 Sb pz + 9 -0.201743 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531680D+00 Symmetry=b3u + MO Center= -5.6D-13, -5.1D-24, -5.1D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171378 5 Sb px 10 -0.690320 5 Sb px + 7 -0.201743 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531679D+00 Symmetry=b2u + MO Center= -5.1D-24, -5.6D-13, -5.1D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171378 5 Sb py 11 -0.690320 5 Sb py + 8 -0.201743 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.763029D+00 Symmetry=ag + MO Center= -5.4D-29, -4.4D-29, 2.4D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026939 5 Sb dzz 28 -0.751765 5 Sb dxx + 27 -0.375632 5 Sb dzz 22 0.274980 5 Sb dxx + 31 -0.275174 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.763029D+00 Symmetry=b2g + MO Center= -3.5D-24, 2.4D-36, -3.5D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841453 5 Sb dxz 24 -0.673564 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.763027D+00 Symmetry=b3g + MO Center= 2.4D-36, -3.5D-24, -3.5D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841453 5 Sb dyz 26 -0.673564 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.763026D+00 Symmetry=b1g + MO Center= -3.5D-24, -3.5D-24, 2.4D-36, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841453 5 Sb dxy 23 -0.673565 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.763026D+00 Symmetry=ag + MO Center= -5.7D-29, -1.4D-29, -1.6D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026935 5 Sb dyy 28 -0.751775 5 Sb dxx + 25 -0.375631 5 Sb dyy 22 0.274983 5 Sb dxx + 33 -0.275160 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.343399D-01 Symmetry=ag + MO Center= 1.1D-09, 1.1D-09, 1.1D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671682 5 Sb s 6 0.437616 5 Sb s + 4 0.430978 5 Sb s 3 0.225888 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.663822D-01 Symmetry=b1u + MO Center= 4.8D-19, 4.8D-19, -1.1D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916414 5 Sb pz 15 -0.453212 5 Sb pz + 21 -0.220020 5 Sb pz 12 0.203251 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.663693D-01 Symmetry=b3u + MO Center= -1.1D-09, 4.8D-19, 4.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.916461 5 Sb px 13 -0.453227 5 Sb px + 19 -0.219966 5 Sb px 10 0.203257 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.663565D-01 Symmetry=b2u + MO Center= 4.8D-19, -1.1D-09, 4.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916508 5 Sb py 14 -0.453242 5 Sb py + 20 -0.219912 5 Sb py 11 0.203264 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.695767D-01 Symmetry=ag + MO Center= 1.5D-08, 1.5D-08, 9.4D-09, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.185178 5 Sb s 5 -1.895185 5 Sb s + 34 -1.319358 5 Sb dxx 37 -1.319467 5 Sb dyy + 39 -1.319250 5 Sb dzz 28 -0.512586 5 Sb dxx + 31 -0.512551 5 Sb dyy 33 -0.512621 5 Sb dzz + 4 -0.411296 5 Sb s 3 -0.344485 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.052651D-01 Symmetry=b1u + MO Center= -1.3D-18, -1.3D-18, -9.3D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352772 5 Sb pz 18 1.176283 5 Sb pz + 15 -0.392624 5 Sb pz 12 0.168700 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.053111D-01 Symmetry=b3u + MO Center= -1.5D-08, -2.1D-18, -2.1D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352781 5 Sb px 16 1.176247 5 Sb px + 13 -0.392606 5 Sb px 10 0.168692 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.053572D-01 Symmetry=b2u + MO Center= -2.1D-18, -1.5D-08, -2.1D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352789 5 Sb py 17 1.176210 5 Sb py + 14 -0.392588 5 Sb py 11 0.168683 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.248733D-01 Symmetry=ag + MO Center= -1.1D-25, 6.4D-26, -1.9D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007424 5 Sb dzz 34 -0.737284 5 Sb dxx + 33 -0.321721 5 Sb dzz 37 -0.269718 5 Sb dyy + 28 0.235631 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.248756D-01 Symmetry=b2g + MO Center= -1.6D-33, -1.2D-36, -3.4D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806233 5 Sb dxz 30 -0.577006 5 Sb dxz + 24 0.192524 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.248873D-01 Symmetry=b3g + MO Center= 1.2D-36, -7.1D-34, -4.1D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806233 5 Sb dyz 32 -0.577005 5 Sb dyz + 26 0.192523 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.248990D-01 Symmetry=b1g + MO Center= -1.7D-33, -3.4D-33, 1.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806233 5 Sb dxy 29 -0.577005 5 Sb dxy + 23 0.192523 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.249013D-01 Symmetry=ag + MO Center= 5.0D-25, -8.5D-25, 2.4D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007167 5 Sb dyy 34 -0.737499 5 Sb dxx + 31 -0.321845 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.235492 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.898896D-01 Symmetry=ag + MO Center= 1.7D-23, 1.9D-24, -2.2D-23, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.696178 5 Sb s 34 -2.604814 5 Sb dxx + 37 -2.604828 5 Sb dyy 39 -2.604801 5 Sb dzz + 28 -1.132940 5 Sb dxx 31 -1.132936 5 Sb dyy + 33 -1.132945 5 Sb dzz 5 0.921103 5 Sb s + 4 -0.675767 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.090994D+01 Symmetry=ag + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960324 5 Sb dyy 22 -0.703034 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.133231D+00 Symmetry=ag + MO Center= 4.6D-11, 4.6D-11, 4.6D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176468 5 Sb s 3 0.699815 5 Sb s + 2 -0.259700 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513418D+00 Symmetry=b1u + MO Center= -8.2D-21, -8.2D-21, -4.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171224 5 Sb pz 12 -0.690364 5 Sb pz + 9 -0.201777 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513416D+00 Symmetry=b3u + MO Center= -4.7D-11, -8.3D-21, -8.3D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171224 5 Sb px 10 -0.690364 5 Sb px + 7 -0.201777 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.513415D+00 Symmetry=b2u + MO Center= -8.3D-21, -4.7D-11, -8.3D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171224 5 Sb py 11 -0.690364 5 Sb py + 8 -0.201777 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.749953D+00 Symmetry=ag + MO Center= -8.5D-27, 2.0D-28, 9.7D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031163 5 Sb dzz 28 -0.754850 5 Sb dxx + 27 -0.377012 5 Sb dzz 22 0.275987 5 Sb dxx + 31 -0.276313 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.749953D+00 Symmetry=b2g + MO Center= 4.0D-22, -2.0D-32, 3.8D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.849024 5 Sb dxz 24 -0.676037 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.749952D+00 Symmetry=b3g + MO Center= -2.0D-32, 4.0D-22, 3.8D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.849024 5 Sb dyz 26 -0.676037 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.749950D+00 Symmetry=b1g + MO Center= 3.8D-22, 3.8D-22, -2.0D-32, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.849024 5 Sb dxy 23 -0.676037 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.749950D+00 Symmetry=ag + MO Center= -8.4D-27, 1.3D-26, -4.6D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031155 5 Sb dyy 28 -0.754872 5 Sb dxx + 25 -0.377009 5 Sb dyy 22 0.275995 5 Sb dxx + 33 -0.276283 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.308574D-01 Symmetry=ag + MO Center= 6.4D-28, 2.0D-27, 2.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.615392 5 Sb s 6 0.538288 5 Sb s + 4 0.488257 5 Sb s 3 0.225186 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.403087D-02 Symmetry=b1u + MO Center= -2.4D-22, -2.4D-22, 1.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.596104 5 Sb pz 18 0.543539 5 Sb pz + 15 -0.322306 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.400395D-02 Symmetry=b3u + MO Center= 1.1D-13, -1.8D-22, -1.7D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.596018 5 Sb px 16 0.543636 5 Sb px + 13 -0.322341 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.397704D-02 Symmetry=b2u + MO Center= -1.8D-22, 1.1D-13, -1.7D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.595932 5 Sb py 17 0.543733 5 Sb py + 14 -0.322376 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.695954D-01 Symmetry=ag + MO Center= 4.4D-27, 1.9D-27, -5.4D-27, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.349593 5 Sb s 5 -1.876313 5 Sb s + 34 -1.398756 5 Sb dxx 37 -1.398816 5 Sb dyy + 39 -1.398697 5 Sb dzz 28 -0.546636 5 Sb dxx + 31 -0.546619 5 Sb dyy 33 -0.546654 5 Sb dzz + 4 -0.439649 5 Sb s 3 -0.347516 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.414366D-01 Symmetry=b1u + MO Center= -9.4D-24, -9.4D-24, 2.8D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.388534 5 Sb pz 21 1.234125 5 Sb pz + 15 -0.505989 5 Sb pz 12 0.219943 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.414756D-01 Symmetry=b3u + MO Center= 3.2D-13, -1.1D-23, -1.1D-23, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.388496 5 Sb px 19 1.234166 5 Sb px + 13 -0.505966 5 Sb px 10 0.219933 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.415146D-01 Symmetry=b2u + MO Center= -1.1D-23, 3.2D-13, -1.1D-23, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.388458 5 Sb py 20 1.234208 5 Sb py + 14 -0.505943 5 Sb py 11 0.219922 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.998192D-01 Symmetry=ag + MO Center= -3.1D-28, -6.7D-29, 3.4D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007506 5 Sb dzz 34 -0.737404 5 Sb dxx + 33 -0.307945 5 Sb dzz 37 -0.269820 5 Sb dyy + 28 0.225508 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.998215D-01 Symmetry=b2g + MO Center= 2.2D-37, -1.6D-39, 2.0D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806452 5 Sb dxz 30 -0.552268 5 Sb dxz + 24 0.183393 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.998331D-01 Symmetry=b3g + MO Center= -2.7D-40, 2.2D-37, 1.0D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806452 5 Sb dyz 32 -0.552267 5 Sb dyz + 26 0.183392 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.998448D-01 Symmetry=b1g + MO Center= 1.2D-37, 5.6D-38, -9.8D-42, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806452 5 Sb dxy 29 -0.552266 5 Sb dxy + 23 0.183392 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.998471D-01 Symmetry=ag + MO Center= 2.9D-29, -5.7D-29, 1.5D-29, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007330 5 Sb dyy 34 -0.737559 5 Sb dxx + 31 -0.308029 5 Sb dyy 39 -0.270054 5 Sb dzz + 28 0.225416 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.001050D-01 Symmetry=ag + MO Center= 9.7D-27, 1.2D-26, 3.0D-26, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.546252 5 Sb s 34 -2.572396 5 Sb dxx + 37 -2.572410 5 Sb dyy 39 -2.572382 5 Sb dzz + 28 -1.142092 5 Sb dxx 31 -1.142087 5 Sb dyy + 33 -1.142096 5 Sb dzz 5 0.995629 5 Sb s + 4 -0.709915 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.959 0.959 0.959 0.999 0.959 0.959 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.959 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.598227 -14.930039 -5.668188 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.597817 -14.929728 -5.668090 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.598637 -14.930350 -5.668287 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.531 -0.034 13.519 + 2 2 24 26 b3g -0.531 -0.034 13.520 + 3 2 24 27 b2g -0.531 -0.034 13.521 + 4 1 27 28 b2g -0.366 0.170 14.583 + 5 1 26 28 b3g -0.366 0.170 14.584 + 6 1 25 28 b1g -0.366 0.170 14.584 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 7.4 + 2 12 0 0.36E-01 0.37E-01 7.8 + 3 18 0 0.53E-02 0.11E-02 7.6 + 4 24 0 0.40E-03 0.99E-05 7.6 + 5 30 6 0.35E-04 0.37E-07 7.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6317.517595915093 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.230600460 a.u. 6.2750 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.67375 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06979 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.19404 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05199 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.17399 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.17400 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92442 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.20417 + ---------------------------------------------------------------------------- + Root 2 b3g 0.230618039 a.u. 6.2754 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X -0.67373 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06979 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.17399 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.14209 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.14204 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.17400 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92442 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.20416 + ---------------------------------------------------------------------------- + Root 3 b2g 0.230635615 a.u. 6.2759 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.67372 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06979 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.17399 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.17399 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05201 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.19409 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92441 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.20414 + ---------------------------------------------------------------------------- + Root 4 b2g 0.315231278 a.u. 8.5779 eV + = 3.7621 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.94737 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18862 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.07613 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99400 + Occ. 27 alpha b2u --- Virt. 37 alpha ag -0.06484 + ---------------------------------------------------------------------------- + Root 5 b3g 0.315245775 a.u. 8.5783 eV + = 3.7622 + ---------------------------------------------------------------------------- + Transition Moments X -0.94761 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18872 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.07615 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99400 + Occ. 26 alpha b3u --- Virt. 37 alpha ag 0.06484 + ---------------------------------------------------------------------------- + Root 6 b1g 0.315260274 a.u. 8.5787 eV + = 3.7622 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.94785 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18882 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.07617 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99400 + Occ. 25 alpha b1u --- Virt. 37 alpha ag -0.06483 + + Target root = 1 + Target symmetry = none + Ground state energy = -6317.517595915093 + Excitation energy = 0.230600459690 + Excited state energy = -6317.286995455403 + + + Task times cpu: 52.6s wall: 52.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 919.6 + Time prior to 1st pass: 919.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.3469067734 -6.32D+03 1.18D-02 1.76D-02 922.3 + 4.19D-03 5.83D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6316.3645946560 -1.77D-02 3.22D-03 1.89D-03 924.9 + 1.75D-03 7.69D-04 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6316.3636215281 9.73D-04 2.30D-03 2.57D-04 927.6 + 1.23D-03 4.33D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6316.3639263627 -3.05D-04 1.65D-04 9.35D-07 930.4 + 9.85D-05 2.37D-06 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6316.3639284919 -2.13D-06 1.76D-05 4.66D-08 933.1 + 1.06D-04 1.59D-07 + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6316.3639286874 -1.96D-07 7.91D-06 2.35D-09 936.0 + 3.12D-05 8.50D-09 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -6316.3639286986 -1.12D-08 5.50D-07 2.93D-11 938.7 + 3.38D-06 1.41D-10 + + + Total DFT energy = -6316.363928698647 + One electron energy = -8693.294011878832 + Coulomb energy = 2544.262601777026 + Exchange-Corr. energy = -167.332518596840 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000652488 + + Total iterative time = 19.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.090204D+01 Symmetry=ag + MO Center= -4.8D-30, 2.4D-29, 4.3D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960256 5 Sb dyy 22 -0.702978 5 Sb dxx + 27 -0.257278 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.130102D+00 Symmetry=ag + MO Center= 2.5D-28, 2.5D-28, 2.4D-28, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191031 5 Sb s 3 0.700730 5 Sb s + 2 -0.260321 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513613D+00 Symmetry=b1u + MO Center= -1.6D-23, -1.6D-23, -2.8D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171125 5 Sb pz 12 -0.690509 5 Sb pz + 9 -0.201856 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513612D+00 Symmetry=b3u + MO Center= -2.8D-13, -1.6D-23, -1.6D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171126 5 Sb px 10 -0.690509 5 Sb px + 7 -0.201856 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.513611D+00 Symmetry=b2u + MO Center= -1.6D-23, -2.8D-13, -1.6D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171126 5 Sb py 11 -0.690510 5 Sb py + 8 -0.201856 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.748255D+00 Symmetry=ag + MO Center= -8.4D-29, 7.5D-29, 1.1D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026650 5 Sb dzz 28 -0.751551 5 Sb dxx + 27 -0.375666 5 Sb dzz 22 0.275004 5 Sb dxx + 31 -0.275098 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.748255D+00 Symmetry=b2g + MO Center= -1.1D-23, -4.4D-36, -1.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840934 5 Sb dxz 24 -0.673625 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.748253D+00 Symmetry=b3g + MO Center= -4.4D-36, -1.1D-23, -1.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840934 5 Sb dyz 26 -0.673625 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.748252D+00 Symmetry=b1g + MO Center= -1.1D-23, -1.1D-23, -4.4D-36, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840934 5 Sb dxy 23 -0.673625 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.748252D+00 Symmetry=ag + MO Center= -3.1D-28, 5.7D-28, -1.4D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026645 5 Sb dyy 28 -0.751565 5 Sb dxx + 25 -0.375665 5 Sb dyy 22 0.275009 5 Sb dxx + 33 -0.275081 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.268808D-01 Symmetry=ag + MO Center= -5.8D-09, -5.8D-09, -5.8D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676342 5 Sb s 4 0.430751 5 Sb s + 6 0.417760 5 Sb s 3 0.226690 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.584480D-01 Symmetry=b1u + MO Center= -1.3D-18, -1.3D-18, 5.8D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.923776 5 Sb pz 15 -0.456068 5 Sb pz + 21 -0.211529 5 Sb pz 12 0.204621 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.584350D-01 Symmetry=b3u + MO Center= 5.9D-09, -1.2D-18, -1.3D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.923821 5 Sb px 13 -0.456083 5 Sb px + 19 -0.211476 5 Sb px 10 0.204627 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.584220D-01 Symmetry=b2u + MO Center= -1.2D-18, 5.9D-09, -1.3D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.923866 5 Sb py 14 -0.456098 5 Sb py + 20 -0.211424 5 Sb py 11 0.204634 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.841241D-01 Symmetry=ag + MO Center= -1.2D-24, -3.5D-27, 3.7D-24, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.178357 5 Sb s 5 -1.894740 5 Sb s + 34 -1.315695 5 Sb dxx 37 -1.315809 5 Sb dyy + 39 -1.315581 5 Sb dzz 28 -0.511169 5 Sb dxx + 31 -0.511132 5 Sb dyy 33 -0.511205 5 Sb dzz + 4 -0.409531 5 Sb s 3 -0.344029 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.171618D-01 Symmetry=b1u + MO Center= 9.1D-20, 9.1D-20, -5.9D-11, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.354126 5 Sb pz 18 1.170512 5 Sb pz + 15 -0.390027 5 Sb pz 12 0.167635 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.172082D-01 Symmetry=b3u + MO Center= -5.9D-11, 9.0D-20, 9.1D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.354134 5 Sb px 16 1.170476 5 Sb px + 13 -0.390010 5 Sb px 10 0.167627 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.172545D-01 Symmetry=b2u + MO Center= 9.0D-20, -5.9D-11, 9.1D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354142 5 Sb py 17 1.170440 5 Sb py + 14 -0.389992 5 Sb py 11 0.167619 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.331068D-01 Symmetry=ag + MO Center= 1.4D-24, 3.3D-25, -6.9D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007414 5 Sb dzz 34 -0.737270 5 Sb dxx + 33 -0.322633 5 Sb dzz 37 -0.269708 5 Sb dyy + 28 0.236303 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.331091D-01 Symmetry=b2g + MO Center= -1.1D-34, -9.2D-39, -5.7D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806207 5 Sb dxz 30 -0.578646 5 Sb dxz + 24 0.193190 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.331210D-01 Symmetry=b3g + MO Center= 5.0D-38, 2.3D-34, -1.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806207 5 Sb dyz 32 -0.578646 5 Sb dyz + 26 0.193190 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.331329D-01 Symmetry=b1g + MO Center= -6.0D-35, -4.0D-34, -3.9D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806207 5 Sb dxy 29 -0.578645 5 Sb dxy + 23 0.193189 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.331352D-01 Symmetry=ag + MO Center= 8.1D-26, -1.2D-24, -7.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007148 5 Sb dyy 34 -0.737492 5 Sb dxx + 31 -0.322762 5 Sb dyy 39 -0.270093 5 Sb dzz + 28 0.236159 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.002781D-01 Symmetry=ag + MO Center= 4.1D-24, 3.3D-25, 1.8D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.702188 5 Sb s 34 -2.605533 5 Sb dxx + 37 -2.605546 5 Sb dyy 39 -2.605519 5 Sb dzz + 28 -1.130707 5 Sb dxx 31 -1.130702 5 Sb dyy + 33 -1.130711 5 Sb dzz 5 0.916895 5 Sb s + 4 -0.670299 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.089841D+01 Symmetry=ag + MO Center= 2.1D-31, -1.9D-31, 1.8D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960270 5 Sb dyy 22 -0.702991 5 Sb dxx + 27 -0.257279 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.114027D+00 Symmetry=ag + MO Center= -6.0D-13, -6.0D-13, -6.0D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.175456 5 Sb s 3 0.699346 5 Sb s + 2 -0.259936 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.495408D+00 Symmetry=b1u + MO Center= -1.2D-24, -1.2D-24, 9.2D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170976 5 Sb pz 12 -0.690557 5 Sb pz + 9 -0.201892 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.495406D+00 Symmetry=b3u + MO Center= 9.2D-13, -1.2D-24, -1.2D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170976 5 Sb px 10 -0.690557 5 Sb px + 7 -0.201892 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.495405D+00 Symmetry=b2u + MO Center= -1.2D-24, 9.2D-13, -1.2D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170976 5 Sb py 11 -0.690557 5 Sb py + 8 -0.201892 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.735472D+00 Symmetry=ag + MO Center= -1.4D-28, -6.6D-30, 1.3D-17, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030994 5 Sb dzz 28 -0.754729 5 Sb dxx + 27 -0.377087 5 Sb dzz 22 0.276043 5 Sb dxx + 31 -0.276266 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.735472D+00 Symmetry=b2g + MO Center= 2.3D-17, 7.4D-37, 2.1D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848723 5 Sb dxz 24 -0.676173 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.735470D+00 Symmetry=b3g + MO Center= 7.4D-37, 2.3D-17, 2.1D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848723 5 Sb dyz 26 -0.676173 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.735469D+00 Symmetry=b1g + MO Center= 2.1D-24, 2.1D-24, 9.0D-30, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848723 5 Sb dxy 23 -0.676173 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.735468D+00 Symmetry=ag + MO Center= -3.3D-29, 1.8D-28, 9.6D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030988 5 Sb dyy 28 -0.754747 5 Sb dxx + 25 -0.377085 5 Sb dyy 22 0.276050 5 Sb dxx + 33 -0.276240 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.243838D-01 Symmetry=ag + MO Center= 3.3D-10, 3.3D-10, 3.3D-10, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.563707 5 Sb s 6 0.547655 5 Sb s + 4 0.511904 5 Sb s 3 0.221371 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.199089D-02 Symmetry=b1u + MO Center= -2.0D-20, -2.0D-20, -2.9D-10, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.581802 5 Sb pz 21 -0.561682 5 Sb pz + 15 -0.336503 5 Sb pz 12 0.152879 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.196656D-02 Symmetry=b3u + MO Center= -2.9D-10, -2.0D-20, -2.0D-20, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.581888 5 Sb px 19 -0.561604 5 Sb px + 13 -0.336534 5 Sb px 10 0.152893 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.194224D-02 Symmetry=b2u + MO Center= -2.0D-20, -2.9D-10, -2.0D-20, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.581974 5 Sb py 20 -0.561526 5 Sb py + 14 -0.336565 5 Sb py 11 0.152906 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.866980D-01 Symmetry=ag + MO Center= -4.6D-25, -8.3D-26, -9.2D-19, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.121156 5 Sb s 5 -1.945014 5 Sb s + 34 -1.295063 5 Sb dxx 37 -1.295129 5 Sb dyy + 39 -1.294997 5 Sb dzz 28 -0.475435 5 Sb dxx + 31 -0.475415 5 Sb dyy 33 -0.475455 5 Sb dzz + 4 -0.369970 5 Sb s 3 -0.347764 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.747901D-01 Symmetry=b1u + MO Center= -8.6D-23, -8.6D-23, -4.2D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.372942 5 Sb pz 21 1.250167 5 Sb pz + 15 -0.497220 5 Sb pz 12 0.216085 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.748296D-01 Symmetry=b3u + MO Center= -4.2D-11, -8.5D-23, -8.5D-23, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.372905 5 Sb px 19 1.250202 5 Sb px + 13 -0.497199 5 Sb px 10 0.216075 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.748690D-01 Symmetry=b2u + MO Center= -8.4D-23, -4.2D-11, -8.4D-23, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.372869 5 Sb py 20 1.250238 5 Sb py + 14 -0.497177 5 Sb py 11 0.216066 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.909184D-01 Symmetry=ag + MO Center= 4.5D-26, -4.6D-27, -2.7D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007491 5 Sb dzz 34 -0.737418 5 Sb dxx + 33 -0.308506 5 Sb dzz 37 -0.269826 5 Sb dyy + 28 0.225907 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.909205D-01 Symmetry=b2g + MO Center= -5.2D-19, -4.1D-37, 1.6D-29, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806450 5 Sb dxz 30 -0.553261 5 Sb dxz + 24 0.183822 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.909305D-01 Symmetry=b3g + MO Center= -4.2D-37, -5.2D-19, 1.6D-29, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806450 5 Sb dyz 32 -0.553260 5 Sb dyz + 26 0.183821 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.909404D-01 Symmetry=b1g + MO Center= -7.5D-36, -6.9D-36, 1.2D-29, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806450 5 Sb dxy 29 -0.553259 5 Sb dxy + 23 0.183821 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.909425D-01 Symmetry=ag + MO Center= 5.5D-26, 4.7D-27, -2.0D-20, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007342 5 Sb dyy 34 -0.737542 5 Sb dxx + 31 -0.308575 5 Sb dyy 39 -0.270047 5 Sb dzz + 28 0.225828 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.116612D-01 Symmetry=ag + MO Center= -4.6D-26, -7.3D-26, 1.7D-21, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.738916 5 Sb s 34 -2.619809 5 Sb dxx + 37 -2.619816 5 Sb dyy 39 -2.619801 5 Sb dzz + 28 -1.158213 5 Sb dxx 31 -1.158210 5 Sb dyy + 33 -1.158215 5 Sb dzz 5 0.932159 5 Sb s + 4 -0.714176 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.964 0.964 0.964 0.999 0.964 0.964 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.964 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7522 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.564857 -14.833628 -5.731229 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.564463 -14.833326 -5.731137 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.565250 -14.833930 -5.731320 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.524 -0.032 13.399 + 2 2 24 26 b3g -0.524 -0.032 13.399 + 3 2 24 27 b2g -0.524 -0.032 13.400 + 4 1 27 28 b2g -0.358 0.184 14.763 + 5 1 26 28 b3g -0.358 0.184 14.764 + 6 1 25 28 b1g -0.358 0.184 14.764 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.92E-01 0.10+100 10.1 + 2 12 0 0.39E-01 0.31E-01 11.0 + 3 18 0 0.78E-02 0.16E-02 11.0 + 4 24 0 0.73E-03 0.25E-04 11.0 + 5 30 6 0.83E-04 0.18E-06 11.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6316.363928698647 a.u. + = 3.7522 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.245450478 a.u. 6.6791 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X 0.00015 Y 0.00008 Z -0.65516 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07024 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.20124 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05392 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.18045 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.18046 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93169 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.14532 + ---------------------------------------------------------------------------- + Root 2 b3g 0.245468867 a.u. 6.6796 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X -0.65514 Y 0.00015 Z -0.00015 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07024 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.18044 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.14736 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.14731 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.18046 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93168 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.14531 + ---------------------------------------------------------------------------- + Root 3 b2g 0.245487253 a.u. 6.6801 eV + = 3.7556 + ---------------------------------------------------------------------------- + Transition Moments X -0.00015 Y -0.65513 Z -0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07024 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.18044 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.18045 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05394 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.20129 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.93168 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.14531 + ---------------------------------------------------------------------------- + Root 4 b2g 0.320175920 a.u. 8.7124 eV + = 3.7621 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y 0.95391 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19423 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.07863 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99395 + Occ. 27 alpha b2u --- Virt. 37 alpha ag -0.06642 + ---------------------------------------------------------------------------- + Root 5 b3g 0.320190322 a.u. 8.7128 eV + = 3.7621 + ---------------------------------------------------------------------------- + Transition Moments X 0.95416 Y 0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19434 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.07864 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99395 + Occ. 26 alpha b3u --- Virt. 37 alpha ag -0.06641 + ---------------------------------------------------------------------------- + Root 6 b1g 0.320204727 a.u. 8.7132 eV + = 3.7621 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00001 Z -0.95441 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19445 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07866 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99395 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06641 + + Target root = 1 + Target symmetry = none + Ground state energy = -6316.363928698647 + Excitation energy = 0.245450478138 + Excited state energy = -6316.118478220509 + + + Task times cpu: 75.5s wall: 75.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 995.1 + Time prior to 1st pass: 995.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.2881595485 -6.32D+03 1.19D-02 1.79D-02 997.8 + 4.56D-03 6.17D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6316.3060967073 -1.79D-02 3.29D-03 1.90D-03 1000.5 + 1.84D-03 8.09D-04 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6316.3045187413 1.58D-03 2.42D-03 2.95D-04 1003.2 + 1.63D-03 5.62D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6316.3048724871 -3.54D-04 2.24D-04 1.87D-06 1005.9 + 1.94D-04 2.92D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6316.3048749427 -2.46D-06 1.96D-05 4.62D-08 1008.6 + 5.79D-05 7.28D-08 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6316.3048750404 -9.77D-08 7.98D-06 2.75D-09 1011.4 + 2.30D-05 6.15D-09 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 7 -6316.3048750490 -8.59D-09 8.46D-07 8.51D-11 1014.2 + 5.54D-06 3.68D-10 + + + Total DFT energy = -6316.304875048962 + One electron energy = -8693.302909864111 + Coulomb energy = 2544.271696506975 + Exchange-Corr. energy = -167.273661691826 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000651304 + + Total iterative time = 19.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.090258D+01 Symmetry=ag + MO Center= -1.2D-28, 2.7D-28, -2.3D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960249 5 Sb dyy 22 -0.702972 5 Sb dxx + 27 -0.257276 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.128793D+00 Symmetry=ag + MO Center= 8.9D-11, 8.9D-11, 8.8D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191295 5 Sb s 3 0.700668 5 Sb s + 2 -0.260378 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.512417D+00 Symmetry=b1u + MO Center= 2.0D-20, 2.0D-20, -8.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171099 5 Sb pz 12 -0.690544 5 Sb pz + 9 -0.201874 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.512416D+00 Symmetry=b3u + MO Center= -8.6D-11, 2.0D-20, 2.0D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171099 5 Sb px 10 -0.690544 5 Sb px + 7 -0.201874 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.512416D+00 Symmetry=b2u + MO Center= 2.0D-20, -8.6D-11, 2.0D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171099 5 Sb py 11 -0.690544 5 Sb py + 8 -0.201874 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.747518D+00 Symmetry=ag + MO Center= -1.2D-25, -4.5D-26, 1.7D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026625 5 Sb dzz 28 -0.751532 5 Sb dxx + 27 -0.375675 5 Sb dzz 22 0.275010 5 Sb dxx + 31 -0.275092 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.747518D+00 Symmetry=b2g + MO Center= 4.0D-21, 2.7D-31, 4.0D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840888 5 Sb dxz 24 -0.673641 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.747517D+00 Symmetry=b3g + MO Center= 2.7D-31, 4.0D-21, 4.0D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840888 5 Sb dyz 26 -0.673641 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.747516D+00 Symmetry=b1g + MO Center= 4.0D-21, 4.0D-21, 2.7D-31, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840888 5 Sb dxy 23 -0.673641 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.747515D+00 Symmetry=ag + MO Center= 1.2D-25, -1.6D-25, 4.3D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026619 5 Sb dyy 28 -0.751547 5 Sb dxx + 25 -0.375673 5 Sb dyy 22 0.275015 5 Sb dxx + 33 -0.275073 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.268417D-01 Symmetry=ag + MO Center= -6.1D-09, -6.1D-09, -6.1D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677921 5 Sb s 4 0.431314 5 Sb s + 6 0.413355 5 Sb s 3 0.227013 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.580965D-01 Symmetry=b1u + MO Center= -4.2D-19, -4.2D-19, 6.1D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.925911 5 Sb pz 15 -0.456821 5 Sb pz + 21 -0.209057 5 Sb pz 12 0.204963 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.580835D-01 Symmetry=b3u + MO Center= 6.1D-09, -4.2D-19, -4.2D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.925956 5 Sb px 13 -0.456835 5 Sb px + 19 -0.209005 5 Sb px 10 0.204970 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.580705D-01 Symmetry=b2u + MO Center= -4.2D-19, 6.1D-09, -4.2D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.926000 5 Sb py 14 -0.456850 5 Sb py + 20 -0.208953 5 Sb py 11 0.204976 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.860093D-01 Symmetry=ag + MO Center= -5.0D-10, -5.0D-10, -4.9D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.174995 5 Sb s 5 -1.894640 5 Sb s + 34 -1.313982 5 Sb dxx 37 -1.314097 5 Sb dyy + 39 -1.313867 5 Sb dzz 28 -0.510597 5 Sb dxx + 31 -0.510561 5 Sb dyy 33 -0.510634 5 Sb dzz + 4 -0.408986 5 Sb s 3 -0.343869 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.185084D-01 Symmetry=b1u + MO Center= 3.1D-20, 3.1D-20, 4.3D-10, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.354510 5 Sb pz 18 1.168824 5 Sb pz + 15 -0.389221 5 Sb pz 12 0.167287 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.185549D-01 Symmetry=b3u + MO Center= 4.4D-10, 3.1D-20, 3.1D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.354518 5 Sb px 16 1.168789 5 Sb px + 13 -0.389203 5 Sb px 10 0.167279 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.186014D-01 Symmetry=b2u + MO Center= 3.1D-20, 4.4D-10, 3.1D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354526 5 Sb py 17 1.168753 5 Sb py + 14 -0.389185 5 Sb py 11 0.167271 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.336902D-01 Symmetry=ag + MO Center= 9.5D-26, -1.5D-25, 1.2D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007414 5 Sb dzz 34 -0.737268 5 Sb dxx + 33 -0.322713 5 Sb dzz 37 -0.269706 5 Sb dyy + 28 0.236363 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.336926D-01 Symmetry=b2g + MO Center= 6.0D-35, 1.1D-39, 1.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806204 5 Sb dxz 30 -0.578790 5 Sb dxz + 24 0.193252 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.337044D-01 Symmetry=b3g + MO Center= -7.8D-42, 6.1D-35, 2.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806204 5 Sb dyz 32 -0.578790 5 Sb dyz + 26 0.193252 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.337163D-01 Symmetry=b1g + MO Center= 7.7D-35, -1.9D-35, -3.9D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806204 5 Sb dxy 29 -0.578789 5 Sb dxy + 23 0.193251 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.337187D-01 Symmetry=ag + MO Center= 1.8D-25, -2.7D-25, 4.8D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007146 5 Sb dyy 34 -0.737492 5 Sb dxx + 31 -0.322843 5 Sb dyy 39 -0.270094 5 Sb dzz + 28 0.236217 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.010498D-01 Symmetry=ag + MO Center= 1.8D-24, 4.0D-24, -1.4D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.704964 5 Sb s 34 -2.606004 5 Sb dxx + 37 -2.606018 5 Sb dyy 39 -2.605991 5 Sb dzz + 28 -1.129912 5 Sb dxx 31 -1.129907 5 Sb dyy + 33 -1.129916 5 Sb dzz 5 0.914666 5 Sb s + 4 -0.668578 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.089892D+01 Symmetry=ag + MO Center= 4.4D-29, 2.4D-29, 2.2D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960263 5 Sb dyy 22 -0.702985 5 Sb dxx + 27 -0.257277 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.112605D+00 Symmetry=ag + MO Center= -8.6D-13, -8.6D-13, -8.7D-13, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.175638 5 Sb s 3 0.699285 5 Sb s + 2 -0.259985 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.494159D+00 Symmetry=b1u + MO Center= -2.6D-23, -2.6D-23, 9.4D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170940 5 Sb pz 12 -0.690588 5 Sb pz + 9 -0.201909 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.494157D+00 Symmetry=b3u + MO Center= 9.4D-13, -2.6D-23, -2.6D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170940 5 Sb px 10 -0.690588 5 Sb px + 7 -0.201909 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.494155D+00 Symmetry=b2u + MO Center= -2.6D-23, 9.4D-13, -2.6D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170940 5 Sb py 11 -0.690588 5 Sb py + 8 -0.201909 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.734769D+00 Symmetry=ag + MO Center= -1.7D-28, 4.7D-29, -9.7D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030959 5 Sb dzz 28 -0.754703 5 Sb dxx + 27 -0.377093 5 Sb dzz 22 0.276047 5 Sb dxx + 31 -0.276256 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.734769D+00 Symmetry=b2g + MO Center= -1.4D-23, -1.4D-35, -1.3D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848659 5 Sb dxz 24 -0.676183 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.734767D+00 Symmetry=b3g + MO Center= -1.4D-35, -1.4D-23, -1.3D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848659 5 Sb dyz 26 -0.676183 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.734766D+00 Symmetry=b1g + MO Center= -1.3D-23, -1.3D-23, -1.6D-35, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848659 5 Sb dxy 23 -0.676183 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.734765D+00 Symmetry=ag + MO Center= -2.9D-28, 5.4D-28, -1.5D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030953 5 Sb dyy 28 -0.754721 5 Sb dxx + 25 -0.377091 5 Sb dyy 22 0.276054 5 Sb dxx + 33 -0.276231 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.253996D-01 Symmetry=ag + MO Center= 7.7D-28, 8.0D-28, 7.7D-28, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.555458 5 Sb s 6 0.544453 5 Sb s + 4 0.516585 5 Sb s 3 0.220893 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.311164D-02 Symmetry=b1u + MO Center= -4.0D-23, -4.0D-23, -1.2D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.592765 5 Sb pz 21 -0.551665 5 Sb pz + 15 -0.340514 5 Sb pz 12 0.154639 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.308790D-02 Symmetry=b3u + MO Center= -1.2D-13, -4.4D-23, -4.3D-23, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.592848 5 Sb px 19 -0.551588 5 Sb px + 13 -0.340544 5 Sb px 10 0.154652 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.306416D-02 Symmetry=b2u + MO Center= -4.4D-23, -1.2D-13, -4.4D-23, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.592932 5 Sb py 20 -0.551512 5 Sb py + 14 -0.340574 5 Sb py 11 0.154665 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.893816D-01 Symmetry=ag + MO Center= 1.9D-09, 1.9D-09, 2.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.069031 5 Sb s 5 -1.959107 5 Sb s + 34 -1.271321 5 Sb dxx 37 -1.271389 5 Sb dyy + 39 -1.271253 5 Sb dzz 28 -0.459589 5 Sb dxx + 31 -0.459569 5 Sb dyy 33 -0.459609 5 Sb dzz + 4 -0.354152 5 Sb s 3 -0.347502 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.804542D-01 Symmetry=b1u + MO Center= 7.4D-22, 7.4D-22, -2.1D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.368245 5 Sb pz 21 1.254620 5 Sb pz + 15 -0.494562 5 Sb pz 12 0.214897 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.804938D-01 Symmetry=b3u + MO Center= -1.9D-09, 6.8D-22, 6.8D-22, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.368208 5 Sb px 19 1.254653 5 Sb px + 13 -0.494541 5 Sb px 10 0.214887 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.805334D-01 Symmetry=b2u + MO Center= 6.9D-22, -1.9D-09, 6.9D-22, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.368172 5 Sb py 20 1.254687 5 Sb py + 14 -0.494520 5 Sb py 11 0.214878 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.872850D-01 Symmetry=ag + MO Center= 1.3D-27, 1.9D-29, -3.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007489 5 Sb dzz 34 -0.737421 5 Sb dxx + 33 -0.308625 5 Sb dzz 37 -0.269826 5 Sb dyy + 28 0.225992 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.872870D-01 Symmetry=b2g + MO Center= -9.9D-35, -8.9D-39, 6.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806449 5 Sb dxz 30 -0.553472 5 Sb dxz + 24 0.183908 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.872967D-01 Symmetry=b3g + MO Center= -1.3D-36, -3.3D-35, 1.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806449 5 Sb dyz 32 -0.553471 5 Sb dyz + 26 0.183908 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.873064D-01 Symmetry=b1g + MO Center= 8.2D-35, 2.2D-35, -8.7D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806449 5 Sb dxy 29 -0.553470 5 Sb dxy + 23 0.183907 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.873085D-01 Symmetry=ag + MO Center= -4.1D-28, 1.8D-27, -5.6D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007343 5 Sb dyy 34 -0.737539 5 Sb dxx + 31 -0.308692 5 Sb dyy 39 -0.270047 5 Sb dzz + 28 0.225915 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.129193D-01 Symmetry=ag + MO Center= -5.6D-24, -1.5D-23, 6.4D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.780998 5 Sb s 34 -2.629754 5 Sb dxx + 37 -2.629761 5 Sb dyy 39 -2.629748 5 Sb dzz + 28 -1.160559 5 Sb dxx 31 -1.160556 5 Sb dyy + 33 -1.160561 5 Sb dzz 5 0.916236 5 Sb s + 4 -0.713327 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.966 0.966 0.966 0.999 0.966 0.966 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.966 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7524 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.545203 -14.804456 -5.740747 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.544813 -14.804157 -5.740656 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.545592 -14.804755 -5.740837 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.525 -0.033 13.396 + 2 2 24 26 b3g -0.525 -0.033 13.396 + 3 2 24 27 b2g -0.525 -0.033 13.397 + 4 1 27 28 b2g -0.358 0.186 14.805 + 5 1 26 28 b3g -0.358 0.186 14.806 + 6 1 25 28 b1g -0.358 0.186 14.806 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.91E-01 0.10+100 10.7 + 2 12 0 0.39E-01 0.30E-01 11.7 + 3 18 0 0.83E-02 0.17E-02 11.7 + 4 24 0 0.80E-03 0.30E-04 11.6 + 5 30 6 0.94E-04 0.23E-06 11.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6316.304875048962 a.u. + = 3.7524 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.249018655 a.u. 6.7761 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.00018 Y 0.00009 Z -0.64999 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07014 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.20275 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05432 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.18181 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.18182 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93270 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.13305 + ---------------------------------------------------------------------------- + Root 2 b3g 0.249037153 a.u. 6.7766 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.64998 Y -0.00018 Z 0.00018 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07014 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.18180 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14848 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14842 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.18182 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.93269 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.13305 + ---------------------------------------------------------------------------- + Root 3 b2g 0.249055648 a.u. 6.7772 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X -0.00018 Y -0.64996 Z -0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07014 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.18180 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.18181 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05435 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.20281 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.93269 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.13304 + ---------------------------------------------------------------------------- + Root 4 b2g 0.321387786 a.u. 8.7454 eV + = 3.7619 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y -0.95480 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19533 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.07895 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99396 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06666 + ---------------------------------------------------------------------------- + Root 5 b3g 0.321402162 a.u. 8.7458 eV + = 3.7619 + ---------------------------------------------------------------------------- + Transition Moments X -0.95505 Y -0.00003 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19544 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.07896 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99396 + Occ. 26 alpha b3u --- Virt. 37 alpha ag 0.06666 + ---------------------------------------------------------------------------- + Root 6 b1g 0.321416541 a.u. 8.7462 eV + = 3.7619 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00002 Z -0.95530 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19555 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07898 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99396 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06666 + + Target root = 1 + Target symmetry = none + Ground state energy = -6316.304875048962 + Excitation energy = 0.249018654651 + Excited state energy = -6316.055856394310 + + + Task times cpu: 78.7s wall: 78.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1073.9 + Time prior to 1st pass: 1073.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.2224593169 -6.32D+03 1.11D-02 1.51D-02 1076.3 + 3.16D-03 4.18D-03 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6315.2378214577 -1.54D-02 2.69D-03 1.58D-03 1078.8 + 1.42D-03 4.84D-04 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 25 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6315.2388693032 -1.05D-03 1.33D-03 1.10D-04 1081.2 + 9.19D-04 4.00D-05 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6315.2390200734 -1.51D-04 2.10D-04 1.70D-06 1083.7 + 3.57D-04 4.23D-06 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6315.2390260961 -6.02D-06 2.95D-05 5.83D-08 1086.3 + 8.08D-05 1.61D-07 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6315.2390262792 -1.83D-07 1.79D-06 7.04D-10 1088.8 + 1.25D-06 8.11D-11 + + + Total DFT energy = -6315.239026279155 + One electron energy = -8692.952660302324 + Coulomb energy = 2543.908863983183 + Exchange-Corr. energy = -166.195229960014 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000661668 + + Total iterative time = 14.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087190D+01 Symmetry=ag + MO Center= 7.1D-29, -5.7D-29, 8.9D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960220 5 Sb dyy 22 -0.702952 5 Sb dxx + 27 -0.257267 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.121825D+00 Symmetry=ag + MO Center= -2.5D-10, -2.5D-10, -2.5D-10, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188059 5 Sb s 3 0.701473 5 Sb s + 2 -0.259947 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.505111D+00 Symmetry=b1u + MO Center= -6.5D-20, -6.5D-20, 2.5D-10, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171018 5 Sb pz 12 -0.690395 5 Sb pz + 9 -0.201813 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.505110D+00 Symmetry=b3u + MO Center= 2.5D-10, -6.5D-20, -6.5D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171018 5 Sb px 10 -0.690395 5 Sb px + 7 -0.201813 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.505109D+00 Symmetry=b2u + MO Center= -6.5D-20, 2.5D-10, -6.5D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171018 5 Sb py 11 -0.690395 5 Sb py + 8 -0.201813 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.738710D+00 Symmetry=ag + MO Center= -6.7D-26, -3.3D-26, 8.2D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026625 5 Sb dzz 28 -0.751534 5 Sb dxx + 27 -0.375745 5 Sb dzz 22 0.275062 5 Sb dxx + 31 -0.275090 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.738710D+00 Symmetry=b2g + MO Center= 6.4D-21, 4.5D-31, 6.4D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840890 5 Sb dxz 24 -0.673767 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.738709D+00 Symmetry=b3g + MO Center= 4.5D-31, 6.4D-21, 6.4D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840890 5 Sb dyz 26 -0.673767 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.738708D+00 Symmetry=b1g + MO Center= 6.4D-21, 6.4D-21, 4.5D-31, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840890 5 Sb dxy 23 -0.673767 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.738708D+00 Symmetry=ag + MO Center= 9.2D-26, -1.8D-25, 3.8D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026621 5 Sb dyy 28 -0.751546 5 Sb dxx + 25 -0.375744 5 Sb dyy 22 0.275066 5 Sb dxx + 33 -0.275075 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.154187D-01 Symmetry=ag + MO Center= 1.4D-10, 1.4D-10, 1.4D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.668095 5 Sb s 6 0.453926 5 Sb s + 4 0.427497 5 Sb s 3 0.225238 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.481942D-01 Symmetry=b1u + MO Center= -1.2D-20, -1.2D-20, -1.4D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.908042 5 Sb pz 15 -0.450977 5 Sb pz + 21 -0.229617 5 Sb pz 12 0.202433 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.481814D-01 Symmetry=b3u + MO Center= -1.4D-10, -1.2D-20, -1.2D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.908090 5 Sb px 13 -0.450993 5 Sb px + 19 -0.229561 5 Sb px 10 0.202440 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.481686D-01 Symmetry=b2u + MO Center= -1.2D-20, -1.4D-10, -1.2D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.908139 5 Sb py 14 -0.451009 5 Sb py + 20 -0.229506 5 Sb py 11 0.202446 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.820663D-01 Symmetry=ag + MO Center= 1.9D-25, 3.1D-25, 1.9D-25, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.204096 5 Sb s 5 -1.893565 5 Sb s + 34 -1.328635 5 Sb dxx 37 -1.328739 5 Sb dyy + 39 -1.328530 5 Sb dzz 28 -0.516653 5 Sb dxx + 31 -0.516620 5 Sb dyy 33 -0.516687 5 Sb dzz + 4 -0.415394 5 Sb s 3 -0.345284 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.176290D-01 Symmetry=b1u + MO Center= 1.6D-21, 1.6D-21, 7.2D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.351177 5 Sb pz 18 1.182761 5 Sb pz + 15 -0.396228 5 Sb pz 12 0.170415 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.176746D-01 Symmetry=b3u + MO Center= 7.0D-14, 1.6D-21, 1.6D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.351186 5 Sb px 16 1.182723 5 Sb px + 13 -0.396210 5 Sb px 10 0.170407 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.177202D-01 Symmetry=b2u + MO Center= 1.6D-21, 7.1D-14, 1.6D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.351195 5 Sb py 17 1.182686 5 Sb py + 14 -0.396191 5 Sb py 11 0.170398 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.429579D-01 Symmetry=ag + MO Center= -5.2D-27, -6.7D-27, 2.4D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007405 5 Sb dzz 34 -0.737275 5 Sb dxx + 33 -0.322710 5 Sb dzz 37 -0.269719 5 Sb dyy + 28 0.236353 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.429602D-01 Symmetry=b2g + MO Center= -1.5D-36, -4.2D-38, -8.6D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806204 5 Sb dxz 30 -0.578777 5 Sb dxz + 24 0.193270 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.429718D-01 Symmetry=b3g + MO Center= -3.4D-38, 3.4D-36, -3.0D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806204 5 Sb dyz 32 -0.578776 5 Sb dyz + 26 0.193269 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.429834D-01 Symmetry=b1g + MO Center= 1.3D-36, 7.2D-36, 1.0D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806204 5 Sb dxy 29 -0.578776 5 Sb dxy + 23 0.193269 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.429857D-01 Symmetry=ag + MO Center= 1.6D-26, 2.3D-26, -4.2D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007155 5 Sb dyy 34 -0.737484 5 Sb dxx + 31 -0.322831 5 Sb dyy 39 -0.270080 5 Sb dzz + 28 0.236216 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.059584D-01 Symmetry=ag + MO Center= -2.1D-25, -2.0D-25, -1.4D-25, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.680848 5 Sb s 34 -2.602018 5 Sb dxx + 37 -2.602031 5 Sb dyy 39 -2.602005 5 Sb dzz + 28 -1.136279 5 Sb dxx 31 -1.136274 5 Sb dyy + 33 -1.136283 5 Sb dzz 5 0.931889 5 Sb s + 4 -0.683113 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.086838D+01 Symmetry=ag + MO Center= 7.2D-29, -3.0D-29, -1.2D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960233 5 Sb dyy 22 -0.702966 5 Sb dxx + 27 -0.257267 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.105917D+00 Symmetry=ag + MO Center= -1.8D-11, -1.8D-11, -1.7D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.173560 5 Sb s 3 0.700090 5 Sb s + 2 -0.259603 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.486819D+00 Symmetry=b1u + MO Center= -5.2D-21, -5.2D-21, 4.6D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170750 5 Sb pz 12 -0.690387 5 Sb pz + 9 -0.201833 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.486817D+00 Symmetry=b3u + MO Center= 4.7D-11, -5.2D-21, -5.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170750 5 Sb px 10 -0.690387 5 Sb px + 7 -0.201833 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.486816D+00 Symmetry=b2u + MO Center= -5.2D-21, 4.7D-11, -5.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170750 5 Sb py 11 -0.690387 5 Sb py + 8 -0.201833 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.726147D+00 Symmetry=ag + MO Center= -1.0D-25, -3.6D-26, 1.5D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030661 5 Sb dzz 28 -0.754483 5 Sb dxx + 27 -0.377065 5 Sb dzz 22 0.276026 5 Sb dxx + 31 -0.276178 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.726146D+00 Symmetry=b2g + MO Center= 1.6D-20, 5.1D-31, 1.6D-20, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848124 5 Sb dxz 24 -0.676131 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.726145D+00 Symmetry=b3g + MO Center= 5.0D-31, 1.6D-20, 1.6D-20, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848124 5 Sb dyz 26 -0.676132 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.726143D+00 Symmetry=b1g + MO Center= 1.6D-20, 1.6D-20, 5.0D-31, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848124 5 Sb dxy 23 -0.676132 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.726143D+00 Symmetry=ag + MO Center= 1.2D-25, -1.7D-25, 4.6D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030654 5 Sb dyy 28 -0.754504 5 Sb dxx + 25 -0.377062 5 Sb dyy 22 0.276033 5 Sb dxx + 33 -0.276149 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.189493D-01 Symmetry=ag + MO Center= 2.6D-10, 2.6D-10, 2.6D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.619612 5 Sb s 6 0.537623 5 Sb s + 4 0.480427 5 Sb s 3 0.225106 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.185607D-02 Symmetry=b1u + MO Center= -1.3D-19, -1.3D-19, -2.3D-10, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.594207 5 Sb pz 18 0.545673 5 Sb pz + 15 -0.323667 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-2.182948D-02 Symmetry=b3u + MO Center= -2.3D-10, -1.3D-19, -1.3D-19, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.594121 5 Sb px 16 0.545770 5 Sb px + 13 -0.323702 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-2.180290D-02 Symmetry=b2u + MO Center= -1.3D-19, -2.3D-10, -1.3D-19, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.594035 5 Sb py 17 0.545866 5 Sb py + 14 -0.323736 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.823082D-01 Symmetry=ag + MO Center= 1.4D-09, 1.4D-09, 1.5D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.350630 5 Sb s 5 -1.877990 5 Sb s + 34 -1.398946 5 Sb dxx 37 -1.399005 5 Sb dyy + 39 -1.398887 5 Sb dzz 28 -0.544425 5 Sb dxx + 31 -0.544407 5 Sb dyy 33 -0.544443 5 Sb dzz + 4 -0.435310 5 Sb s 3 -0.347320 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.538350D-01 Symmetry=b1u + MO Center= -8.1D-21, -8.1D-21, -1.6D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.387699 5 Sb pz 21 1.235040 5 Sb pz + 15 -0.506198 5 Sb pz 12 0.220189 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.538737D-01 Symmetry=b3u + MO Center= -1.4D-09, -7.8D-21, -7.8D-21, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.387661 5 Sb px 19 1.235081 5 Sb px + 13 -0.506176 5 Sb px 10 0.220179 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.539124D-01 Symmetry=b2u + MO Center= -7.8D-21, -1.4D-09, -7.8D-21, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.387623 5 Sb py 20 1.235123 5 Sb py + 14 -0.506153 5 Sb py 11 0.220169 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.122773D-01 Symmetry=ag + MO Center= 5.0D-26, -3.8D-27, -4.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007500 5 Sb dzz 34 -0.737401 5 Sb dxx + 33 -0.309608 5 Sb dzz 37 -0.269818 5 Sb dyy + 28 0.226725 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.122796D-01 Symmetry=b2g + MO Center= 9.1D-35, 1.9D-36, -1.4D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806443 5 Sb dxz 30 -0.555249 5 Sb dxz + 24 0.184576 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.122910D-01 Symmetry=b3g + MO Center= -2.2D-36, 4.6D-35, -1.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806443 5 Sb dyz 32 -0.555248 5 Sb dyz + 26 0.184576 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.123025D-01 Symmetry=b1g + MO Center= -6.9D-35, -8.5D-35, 2.1D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806443 5 Sb dxy 29 -0.555247 5 Sb dxy + 23 0.184576 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.123048D-01 Symmetry=ag + MO Center= -5.0D-26, 2.3D-26, -1.8D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007325 5 Sb dyy 34 -0.737553 5 Sb dxx + 31 -0.309691 5 Sb dyy 39 -0.270053 5 Sb dzz + 28 0.226633 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.132820D-01 Symmetry=ag + MO Center= 3.1D-24, 3.3D-24, 2.0D-24, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.547130 5 Sb s 34 -2.573636 5 Sb dxx + 37 -2.573650 5 Sb dyy 39 -2.573623 5 Sb dzz + 28 -1.147084 5 Sb dxx 31 -1.147080 5 Sb dyy + 33 -1.147089 5 Sb dzz 5 1.001101 5 Sb s + 4 -0.718286 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.961 0.961 0.961 1.000 0.961 0.961 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.961 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.720367 -15.047729 -5.672637 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.719947 -15.047407 -5.672540 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.720787 -15.048052 -5.672734 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.519 -0.022 13.527 + 2 2 24 26 b3g -0.519 -0.022 13.527 + 3 2 24 27 b2g -0.519 -0.022 13.528 + 4 1 27 28 b2g -0.348 0.182 14.428 + 5 1 26 28 b3g -0.348 0.182 14.429 + 6 1 25 28 b1g -0.348 0.182 14.429 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.98E-01 0.10+100 10.3 + 2 12 0 0.35E-01 0.35E-01 11.3 + 3 18 0 0.55E-02 0.11E-02 11.2 + 4 24 0 0.44E-03 0.11E-04 11.3 + 5 30 6 0.35E-04 0.48E-07 11.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.239026279155 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.235001733 a.u. 6.3947 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00008 Y 0.00004 Z -0.68599 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07373 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.19294 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05170 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.17301 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.17301 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92762 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.18968 + ---------------------------------------------------------------------------- + Root 2 b3g 0.235019282 a.u. 6.3952 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.68598 Y -0.00008 Z 0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07373 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.17300 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14128 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14124 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.17301 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92761 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.18966 + ---------------------------------------------------------------------------- + Root 3 b2g 0.235036828 a.u. 6.3957 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00008 Y 0.68598 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07373 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.17300 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.17301 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05171 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.19299 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92761 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.18965 + ---------------------------------------------------------------------------- + Root 4 b2g 0.311376523 a.u. 8.4730 eV + = 3.7633 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y -0.93949 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18322 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.07448 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99354 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06414 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.05016 + ---------------------------------------------------------------------------- + Root 5 b3g 0.311391187 a.u. 8.4734 eV + = 3.7633 + ---------------------------------------------------------------------------- + Transition Moments X -0.93973 Y -0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18332 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.07450 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99354 + Occ. 26 alpha b3u --- Virt. 37 alpha ag 0.06414 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.05008 + ---------------------------------------------------------------------------- + Root 6 b1g 0.311405854 a.u. 8.4738 eV + = 3.7633 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z -0.93997 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18343 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07452 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99355 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06413 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.239026279155 + Excitation energy = 0.235001733424 + Excited state energy = -6315.004024545731 + + + Task times cpu: 72.7s wall: 72.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1146.6 + Time prior to 1st pass: 1146.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.4957602236 -6.32D+03 1.18D-02 1.79D-02 1148.7 + 3.82D-03 6.84D-03 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6317.5130738831 -1.73D-02 2.78D-03 1.83D-03 1150.9 + 1.41D-03 5.88D-04 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6317.5142438970 -1.17D-03 1.58D-03 1.49D-04 1153.0 + 9.55D-04 4.98D-05 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6317.5144446083 -2.01D-04 2.23D-04 1.95D-06 1155.1 + 3.44D-04 4.80D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6317.5144512808 -6.67D-06 3.02D-05 6.05D-08 1157.2 + 7.61D-05 1.75D-07 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6317.5144514708 -1.90D-07 1.69D-06 7.52D-10 1159.3 + 1.25D-06 3.88D-11 + + + Total DFT energy = -6317.514451470814 + One electron energy = -8693.462808005972 + Coulomb energy = 2544.437319800153 + Exchange-Corr. energy = -168.488963264994 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000657270 + + Total iterative time = 12.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.091439D+01 Symmetry=ag + MO Center= -3.6D-31, 1.2D-31, -5.5D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960314 5 Sb dyy 22 -0.703022 5 Sb dxx + 27 -0.257292 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.149231D+00 Symmetry=ag + MO Center= 8.1D-11, 8.1D-11, 9.5D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191523 5 Sb s 3 0.701197 5 Sb s + 2 -0.260047 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.531810D+00 Symmetry=b1u + MO Center= -1.7D-20, -1.7D-20, -9.3D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171410 5 Sb pz 12 -0.690327 5 Sb pz + 9 -0.201743 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.531809D+00 Symmetry=b3u + MO Center= -8.0D-11, -1.4D-20, -1.4D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171410 5 Sb px 10 -0.690327 5 Sb px + 7 -0.201743 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.531808D+00 Symmetry=b2u + MO Center= -1.4D-20, -8.0D-11, -1.4D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171410 5 Sb py 11 -0.690327 5 Sb py + 8 -0.201743 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.762989D+00 Symmetry=ag + MO Center= -2.7D-26, -7.7D-27, 2.2D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026986 5 Sb dzz 28 -0.751799 5 Sb dxx + 27 -0.375640 5 Sb dzz 22 0.274985 5 Sb dxx + 31 -0.275186 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.762988D+00 Symmetry=b2g + MO Center= -1.0D-21, 5.2D-32, -1.1D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841537 5 Sb dxz 24 -0.673578 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.762987D+00 Symmetry=b3g + MO Center= 5.2D-32, -1.0D-21, -1.1D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841537 5 Sb dyz 26 -0.673578 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.762986D+00 Symmetry=b1g + MO Center= -1.1D-21, -1.1D-21, 5.1D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841537 5 Sb dxy 23 -0.673578 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.762986D+00 Symmetry=ag + MO Center= 1.5D-26, -2.8D-26, 5.4D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026982 5 Sb dyy 28 -0.751810 5 Sb dxx + 25 -0.375638 5 Sb dyy 22 0.274989 5 Sb dxx + 33 -0.275173 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.332355D-01 Symmetry=ag + MO Center= 1.1D-11, 1.1D-11, 1.3D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670436 5 Sb s 6 0.439552 5 Sb s + 4 0.431686 5 Sb s 3 0.225784 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.654224D-01 Symmetry=b1u + MO Center= 5.8D-22, 5.8D-22, -1.4D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.915258 5 Sb pz 15 -0.452773 5 Sb pz + 21 -0.221349 5 Sb pz 12 0.203052 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.654095D-01 Symmetry=b3u + MO Center= -1.2D-11, 6.1D-22, 6.1D-22, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915305 5 Sb px 13 -0.452788 5 Sb px + 19 -0.221295 5 Sb px 10 0.203059 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.653967D-01 Symmetry=b2u + MO Center= 6.1D-22, -1.2D-11, 6.1D-22, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.915352 5 Sb py 14 -0.452804 5 Sb py + 20 -0.221241 5 Sb py 11 0.203065 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.698114D-01 Symmetry=ag + MO Center= -3.4D-26, -3.2D-26, -6.9D-27, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.186487 5 Sb s 5 -1.895004 5 Sb s + 34 -1.320079 5 Sb dxx 37 -1.320188 5 Sb dyy + 39 -1.319971 5 Sb dzz 28 -0.513137 5 Sb dxx + 31 -0.513102 5 Sb dyy 33 -0.513172 5 Sb dzz + 4 -0.412159 5 Sb s 3 -0.344606 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.056177D-01 Symmetry=b1u + MO Center= -1.2D-22, -1.2D-22, -3.0D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352555 5 Sb pz 18 1.177183 5 Sb pz + 15 -0.393035 5 Sb pz 12 0.168878 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.056637D-01 Symmetry=b3u + MO Center= -3.0D-13, -1.1D-22, -1.1D-22, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352564 5 Sb px 16 1.177147 5 Sb px + 13 -0.393017 5 Sb px 10 0.168870 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.057098D-01 Symmetry=b2u + MO Center= -1.1D-22, -3.0D-13, -1.1D-22, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352573 5 Sb py 17 1.177110 5 Sb py + 14 -0.392999 5 Sb py 11 0.168861 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.256580D-01 Symmetry=ag + MO Center= 5.8D-28, 5.1D-28, 1.1D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007426 5 Sb dzz 34 -0.737286 5 Sb dxx + 33 -0.321572 5 Sb dzz 37 -0.269720 5 Sb dyy + 28 0.235522 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.256604D-01 Symmetry=b2g + MO Center= -4.2D-38, -2.2D-40, -1.7D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806237 5 Sb dxz 30 -0.576739 5 Sb dxz + 24 0.192422 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.256720D-01 Symmetry=b3g + MO Center= -5.1D-40, 8.7D-38, -2.8D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806237 5 Sb dyz 32 -0.576738 5 Sb dyz + 26 0.192422 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.256837D-01 Symmetry=b1g + MO Center= -4.4D-37, -1.9D-37, -5.7D-40, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806237 5 Sb dxy 29 -0.576738 5 Sb dxy + 23 0.192422 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.256860D-01 Symmetry=ag + MO Center= 7.1D-28, 8.7D-28, -8.1D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007170 5 Sb dyy 34 -0.737500 5 Sb dxx + 31 -0.321696 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.235383 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.904518D-01 Symmetry=ag + MO Center= 3.1D-27, 1.7D-26, 2.9D-26, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.694902 5 Sb s 34 -2.604464 5 Sb dxx + 37 -2.604477 5 Sb dyy 39 -2.604450 5 Sb dzz + 28 -1.132694 5 Sb dxx 31 -1.132689 5 Sb dyy + 33 -1.132698 5 Sb dzz 5 0.921430 5 Sb s + 4 -0.675474 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.091093D+01 Symmetry=ag + MO Center= -1.7D-29, 5.8D-30, -2.0D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960327 5 Sb dyy 22 -0.703036 5 Sb dxx + 27 -0.257291 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.133545D+00 Symmetry=ag + MO Center= 5.4D-11, 5.4D-11, 6.4D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176774 5 Sb s 3 0.699816 5 Sb s + 2 -0.259703 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.513720D+00 Symmetry=b1u + MO Center= -1.1D-20, -1.1D-20, -6.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171198 5 Sb pz 12 -0.690345 5 Sb pz + 9 -0.201771 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.513718D+00 Symmetry=b3u + MO Center= -5.4D-11, -9.4D-21, -9.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171198 5 Sb px 10 -0.690345 5 Sb px + 7 -0.201771 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.513716D+00 Symmetry=b2u + MO Center= -9.4D-21, -5.4D-11, -9.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171198 5 Sb py 11 -0.690345 5 Sb py + 8 -0.201771 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.750374D+00 Symmetry=ag + MO Center= 6.1D-27, 6.0D-27, -2.3D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031103 5 Sb dzz 28 -0.754807 5 Sb dxx + 27 -0.376986 5 Sb dzz 22 0.275968 5 Sb dxx + 31 -0.276297 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.750373D+00 Symmetry=b2g + MO Center= 5.9D-22, -3.1D-32, 6.3D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848917 5 Sb dxz 24 -0.675990 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.750372D+00 Symmetry=b3g + MO Center= -3.1D-32, 5.9D-22, 6.3D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848917 5 Sb dyz 26 -0.675990 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.750370D+00 Symmetry=b1g + MO Center= 6.2D-22, 6.2D-22, -2.9D-32, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848918 5 Sb dxy 23 -0.675990 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.750370D+00 Symmetry=ag + MO Center= -9.6D-27, 1.4D-26, -3.4D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031096 5 Sb dyy 28 -0.754828 5 Sb dxx + 25 -0.376983 5 Sb dyy 22 0.275976 5 Sb dxx + 33 -0.276267 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.329322D-01 Symmetry=ag + MO Center= -2.8D-12, -2.8D-12, -5.6D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.618408 5 Sb s 6 0.532027 5 Sb s + 4 0.486842 5 Sb s 3 0.225425 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-3.518382D-02 Symmetry=b1u + MO Center= -4.3D-22, -4.3D-22, 5.2D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.590773 5 Sb pz 18 0.549527 5 Sb pz + 15 -0.324524 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-3.515703D-02 Symmetry=b3u + MO Center= 2.5D-12, -4.0D-22, -3.9D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.590687 5 Sb px 16 0.549623 5 Sb px + 13 -0.324559 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-3.513025D-02 Symmetry=b2u + MO Center= -4.0D-22, 2.5D-12, -3.9D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.590601 5 Sb py 17 0.549719 5 Sb py + 14 -0.324594 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.695981D-01 Symmetry=ag + MO Center= 3.8D-09, 3.8D-09, -3.1D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.346086 5 Sb s 5 -1.876810 5 Sb s + 34 -1.396790 5 Sb dxx 37 -1.396850 5 Sb dyy + 39 -1.396730 5 Sb dzz 28 -0.545238 5 Sb dxx + 31 -0.545219 5 Sb dyy 33 -0.545256 5 Sb dzz + 4 -0.437468 5 Sb s 3 -0.347177 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.406817D-01 Symmetry=b1u + MO Center= -5.9D-20, -5.9D-20, 3.1D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.386175 5 Sb pz 21 1.236686 5 Sb pz + 15 -0.504631 5 Sb pz 12 0.219329 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.407208D-01 Symmetry=b3u + MO Center= -3.8D-09, 6.9D-20, 7.1D-20, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.386137 5 Sb px 19 1.236727 5 Sb px + 13 -0.504608 5 Sb px 10 0.219318 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.407600D-01 Symmetry=b2u + MO Center= 6.8D-20, -3.8D-09, 7.1D-20, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.386099 5 Sb py 20 1.236768 5 Sb py + 14 -0.504585 5 Sb py 11 0.219308 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.981530D-01 Symmetry=ag + MO Center= 2.6D-27, 3.4D-27, 6.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007506 5 Sb dzz 34 -0.737402 5 Sb dxx + 33 -0.308144 5 Sb dzz 37 -0.269819 5 Sb dyy + 28 0.225654 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.981553D-01 Symmetry=b2g + MO Center= 2.1D-34, 4.0D-40, -2.3D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806451 5 Sb dxz 30 -0.552625 5 Sb dxz + 24 0.183520 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.981670D-01 Symmetry=b3g + MO Center= 2.3D-36, 1.2D-34, -8.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806451 5 Sb dyz 32 -0.552624 5 Sb dyz + 26 0.183520 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.981787D-01 Symmetry=b1g + MO Center= -9.0D-34, -1.4D-34, 2.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806451 5 Sb dxy 29 -0.552623 5 Sb dxy + 23 0.183519 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.981810D-01 Symmetry=ag + MO Center= 2.5D-26, 5.0D-26, 1.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007329 5 Sb dyy 34 -0.737559 5 Sb dxx + 31 -0.308228 5 Sb dyy 39 -0.270055 5 Sb dzz + 28 0.225561 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.991721D-01 Symmetry=ag + MO Center= -8.3D-24, -3.5D-24, -8.5D-25, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.549876 5 Sb s 34 -2.573305 5 Sb dxx + 37 -2.573319 5 Sb dyy 39 -2.573291 5 Sb dzz + 28 -1.142365 5 Sb dxx 31 -1.142361 5 Sb dyy + 33 -1.142370 5 Sb dzz 5 0.994362 5 Sb s + 4 -0.709974 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.960 0.960 0.960 0.999 0.960 0.960 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.960 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7511 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.610845 -14.945591 -5.665254 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.610434 -14.945279 -5.665155 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.611257 -14.945904 -5.665353 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.533 -0.035 13.544 + 2 2 24 26 b3g -0.533 -0.035 13.545 + 3 2 24 27 b2g -0.533 -0.035 13.546 + 4 1 27 28 b2g -0.365 0.170 14.564 + 5 1 26 28 b3g -0.365 0.170 14.564 + 6 1 25 28 b1g -0.365 0.170 14.564 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 7.5 + 2 12 0 0.36E-01 0.37E-01 8.0 + 3 18 0 0.53E-02 0.11E-02 8.0 + 4 24 0 0.40E-03 0.99E-05 8.0 + 5 30 6 0.35E-04 0.38E-07 8.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6317.514451470814 a.u. + = 3.7511 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.229662146 a.u. 6.2494 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.66835 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06839 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.19411 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05201 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.17406 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.17406 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92532 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.20054 + ---------------------------------------------------------------------------- + Root 2 b3g 0.229679635 a.u. 6.2499 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.66833 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06839 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.17405 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14214 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14210 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.17406 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92532 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.20053 + ---------------------------------------------------------------------------- + Root 3 b2g 0.229697122 a.u. 6.2504 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.66831 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06839 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.17405 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.17406 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05203 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.19416 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92531 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.20051 + ---------------------------------------------------------------------------- + Root 4 b2g 0.314517130 a.u. 8.5585 eV + = 3.7622 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.95107 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18966 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.07627 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99411 + Occ. 27 alpha b2u --- Virt. 37 alpha ag -0.06467 + ---------------------------------------------------------------------------- + Root 5 b3g 0.314531684 a.u. 8.5588 eV + = 3.7622 + ---------------------------------------------------------------------------- + Transition Moments X -0.95131 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18976 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.07629 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99411 + Occ. 26 alpha b3u --- Virt. 37 alpha ag 0.06467 + ---------------------------------------------------------------------------- + Root 6 b1g 0.314546239 a.u. 8.5592 eV + = 3.7622 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.95155 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18987 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07631 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99411 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06466 + + Target root = 1 + Target symmetry = none + Ground state energy = -6317.514451470814 + Excitation energy = 0.229662146136 + Excited state energy = -6317.284789324678 + + + Task times cpu: 54.6s wall: 54.6s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew86 is a nonlocal functional; adding perdew81 local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1201.2 + Time prior to 1st pass: 1201.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.7311381374 -6.32D+03 1.14D-02 1.88D-02 1203.8 + 3.62D-03 8.32D-03 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6315.7478599934 -1.67D-02 3.02D-03 1.88D-03 1206.5 + 1.21D-03 4.76D-04 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6315.7491081617 -1.25D-03 1.55D-03 1.47D-04 1209.1 + 7.78D-04 4.16D-05 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6315.7492997471 -1.92D-04 2.67D-04 2.56D-06 1211.6 + 3.24D-04 4.97D-06 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6315.7493075082 -7.76D-06 3.31D-05 7.56D-08 1214.1 + 8.12D-05 2.00D-07 + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6315.7493077380 -2.30D-07 1.52D-06 6.86D-10 1216.7 + 1.73D-06 6.09D-11 + + + Total DFT energy = -6315.749307737971 + One electron energy = -8693.256585014869 + Coulomb energy = 2544.224401740240 + Exchange-Corr. energy = -166.717124463342 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000657674 + + Total iterative time = 15.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088460D+01 Symmetry=ag + MO Center= -5.3D-29, 4.4D-29, -8.8D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960250 5 Sb dyy 22 -0.702973 5 Sb dxx + 27 -0.257277 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.137180D+00 Symmetry=ag + MO Center= 3.1D-12, 3.1D-12, 3.1D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186763 5 Sb s 3 0.701324 5 Sb s + 2 -0.259764 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.519337D+00 Symmetry=b1u + MO Center= -4.3D-23, -4.3D-23, -3.6D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171118 5 Sb pz 12 -0.690251 5 Sb pz + 9 -0.201747 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.519336D+00 Symmetry=b3u + MO Center= -3.6D-12, -4.3D-23, -4.3D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171118 5 Sb px 10 -0.690251 5 Sb px + 7 -0.201747 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.519335D+00 Symmetry=b2u + MO Center= -4.3D-23, -3.6D-12, -4.3D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171118 5 Sb py 11 -0.690251 5 Sb py + 8 -0.201747 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.751489D+00 Symmetry=ag + MO Center= 5.5D-28, 1.8D-28, -1.5D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026618 5 Sb dzz 28 -0.751528 5 Sb dxx + 27 -0.375672 5 Sb dzz 22 0.275008 5 Sb dxx + 31 -0.275090 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.751489D+00 Symmetry=b2g + MO Center= -3.3D-23, -3.8D-35, -3.3D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840877 5 Sb dxz 24 -0.673636 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.751488D+00 Symmetry=b3g + MO Center= -3.8D-35, -3.3D-23, -3.3D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840877 5 Sb dyz 26 -0.673636 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.751486D+00 Symmetry=b1g + MO Center= -3.3D-23, -3.3D-23, -3.8D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840877 5 Sb dxy 23 -0.673636 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.751486D+00 Symmetry=ag + MO Center= -9.0D-28, 1.2D-27, -2.8D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026613 5 Sb dyy 28 -0.751542 5 Sb dxx + 25 -0.375671 5 Sb dyy 22 0.275013 5 Sb dxx + 33 -0.275072 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.296904D-01 Symmetry=ag + MO Center= -9.0D-11, -9.0D-11, -9.0D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.666715 5 Sb s 6 0.437145 5 Sb s + 4 0.427493 5 Sb s 3 0.225038 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.632128D-01 Symmetry=b1u + MO Center= -3.3D-22, -3.3D-22, 9.1D-11, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.914627 5 Sb pz 15 -0.453032 5 Sb pz + 21 -0.222074 5 Sb pz 12 0.203246 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.632000D-01 Symmetry=b3u + MO Center= 9.1D-11, -3.3D-22, -3.3D-22, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.914674 5 Sb px 13 -0.453047 5 Sb px + 19 -0.222020 5 Sb px 10 0.203253 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.631872D-01 Symmetry=b2u + MO Center= -3.3D-22, 9.1D-11, -3.3D-22, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.914721 5 Sb py 14 -0.453063 5 Sb py + 20 -0.221966 5 Sb py 11 0.203260 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.747246D-01 Symmetry=ag + MO Center= -5.9D-10, -5.9D-10, -3.6D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.166073 5 Sb s 5 -1.903627 5 Sb s + 34 -1.310714 5 Sb dxx 37 -1.310826 5 Sb dyy + 39 -1.310602 5 Sb dzz 28 -0.504263 5 Sb dxx + 31 -0.504227 5 Sb dyy 33 -0.504299 5 Sb dzz + 4 -0.401536 5 Sb s 3 -0.344576 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.129813D-01 Symmetry=b1u + MO Center= 6.5D-22, 6.5D-22, 3.6D-10, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352437 5 Sb pz 18 1.177675 5 Sb pz + 15 -0.393601 5 Sb pz 12 0.169183 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.130277D-01 Symmetry=b3u + MO Center= 5.9D-10, 1.1D-21, 1.1D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352446 5 Sb px 16 1.177639 5 Sb px + 13 -0.393583 5 Sb px 10 0.169175 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.130742D-01 Symmetry=b2u + MO Center= 1.1D-21, 5.9D-10, 1.1D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352454 5 Sb py 17 1.177602 5 Sb py + 14 -0.393565 5 Sb py 11 0.169167 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.265029D-01 Symmetry=ag + MO Center= 3.4D-26, 2.0D-26, -2.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007408 5 Sb dzz 34 -0.737273 5 Sb dxx + 33 -0.322735 5 Sb dzz 37 -0.269711 5 Sb dyy + 28 0.236375 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.265052D-01 Symmetry=b2g + MO Center= 9.4D-37, 9.8D-40, 6.9D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806204 5 Sb dxz 30 -0.578826 5 Sb dxz + 24 0.193254 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.265169D-01 Symmetry=b3g + MO Center= 6.4D-40, 4.3D-37, 1.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806204 5 Sb dyz 32 -0.578825 5 Sb dyz + 26 0.193254 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.265285D-01 Symmetry=b1g + MO Center= 4.5D-37, 7.5D-36, 2.8D-41, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806204 5 Sb dxy 29 -0.578824 5 Sb dxy + 23 0.193254 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.265308D-01 Symmetry=ag + MO Center= 1.4D-27, 3.4D-26, 1.4D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007150 5 Sb dyy 34 -0.737486 5 Sb dxx + 31 -0.322860 5 Sb dyy 39 -0.270089 5 Sb dzz + 28 0.236234 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.957332D-01 Symmetry=ag + MO Center= -2.0D-24, -8.4D-25, 1.7D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.712807 5 Sb s 34 -2.609381 5 Sb dxx + 37 -2.609394 5 Sb dyy 39 -2.609368 5 Sb dzz + 28 -1.137691 5 Sb dxx 31 -1.137687 5 Sb dyy + 33 -1.137695 5 Sb dzz 5 0.920638 5 Sb s + 4 -0.681292 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.088118D+01 Symmetry=ag + MO Center= -2.2D-29, -2.5D-29, 2.8D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960264 5 Sb dyy 22 -0.702988 5 Sb dxx + 27 -0.257276 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.121591D+00 Symmetry=ag + MO Center= 2.1D-10, 2.1D-10, 2.1D-10, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.172185 5 Sb s 3 0.699988 5 Sb s + 2 -0.259440 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.501131D+00 Symmetry=b1u + MO Center= 4.9D-20, 4.9D-20, -2.1D-10, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171010 5 Sb pz 12 -0.690316 5 Sb pz + 9 -0.201788 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.501129D+00 Symmetry=b3u + MO Center= -2.0D-10, 4.9D-20, 4.9D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171010 5 Sb px 10 -0.690316 5 Sb px + 7 -0.201788 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.501127D+00 Symmetry=b2u + MO Center= 4.9D-20, -2.0D-10, 4.9D-20, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171010 5 Sb py 11 -0.690316 5 Sb py + 8 -0.201788 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.738179D+00 Symmetry=ag + MO Center= -9.2D-26, -4.0D-26, 9.5D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030977 5 Sb dzz 28 -0.754713 5 Sb dxx + 27 -0.377098 5 Sb dzz 22 0.276049 5 Sb dxx + 31 -0.276265 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.738179D+00 Symmetry=b2g + MO Center= 2.3D-21, 1.7D-31, 2.3D-21, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848690 5 Sb dxz 24 -0.676191 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.738177D+00 Symmetry=b3g + MO Center= 1.7D-31, 2.3D-21, 2.3D-21, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848691 5 Sb dyz 26 -0.676191 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.738176D+00 Symmetry=b1g + MO Center= 2.3D-21, 2.3D-21, 1.7D-31, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848691 5 Sb dxy 23 -0.676191 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.738175D+00 Symmetry=ag + MO Center= 7.7D-26, -1.5D-25, 3.3D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030969 5 Sb dyy 28 -0.754736 5 Sb dxx + 25 -0.377095 5 Sb dyy 22 0.276058 5 Sb dxx + 33 -0.276232 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.224871D-01 Symmetry=ag + MO Center= 3.6D-27, 1.2D-26, 4.3D-27, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623923 5 Sb s 6 0.517535 5 Sb s + 4 0.485722 5 Sb s 3 0.226434 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-2.256569D-02 Symmetry=b1u + MO Center= -5.0D-22, -5.0D-22, -2.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.578141 5 Sb pz 18 0.563623 5 Sb pz + 15 -0.329864 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-2.253906D-02 Symmetry=b3u + MO Center= -2.0D-13, -4.8D-22, -4.8D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.578055 5 Sb px 16 0.563718 5 Sb px + 13 -0.329899 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-2.251243D-02 Symmetry=b2u + MO Center= -4.8D-22, -2.0D-13, -4.8D-22, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.577970 5 Sb py 17 0.563813 5 Sb py + 14 -0.329933 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.856479D-01 Symmetry=ag + MO Center= -5.5D-10, -5.5D-10, -4.8D-10, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.326666 5 Sb s 5 -1.880658 5 Sb s + 34 -1.386996 5 Sb dxx 37 -1.387059 5 Sb dyy + 39 -1.386933 5 Sb dzz 28 -0.538987 5 Sb dxx + 31 -0.538968 5 Sb dyy 33 -0.539006 5 Sb dzz + 4 -0.429838 5 Sb s 3 -0.346572 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.550065D-01 Symmetry=b1u + MO Center= -1.5D-22, -1.5D-22, 4.8D-10, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.380505 5 Sb pz 21 1.242642 5 Sb pz + 15 -0.501591 5 Sb pz 12 0.217994 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.550462D-01 Symmetry=b3u + MO Center= 5.4D-10, -1.7D-22, -1.7D-22, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.380466 5 Sb px 19 1.242681 5 Sb px + 13 -0.501568 5 Sb px 10 0.217984 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.550860D-01 Symmetry=b2u + MO Center= -1.6D-22, 5.4D-10, -1.7D-22, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.380427 5 Sb py 20 1.242721 5 Sb py + 14 -0.501545 5 Sb py 11 0.217973 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.093374D-01 Symmetry=ag + MO Center= 3.9D-27, 1.1D-27, -7.4D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007507 5 Sb dzz 34 -0.737400 5 Sb dxx + 33 -0.308557 5 Sb dzz 37 -0.269815 5 Sb dyy + 28 0.225958 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.093398D-01 Symmetry=b2g + MO Center= 9.6D-37, 6.6D-38, 1.1D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806449 5 Sb dxz 30 -0.553367 5 Sb dxz + 24 0.183856 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.093516D-01 Symmetry=b3g + MO Center= 3.9D-41, -2.5D-36, 4.1D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806449 5 Sb dyz 32 -0.553366 5 Sb dyz + 26 0.183855 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.093634D-01 Symmetry=b1g + MO Center= 2.0D-36, -9.9D-37, -8.1D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806449 5 Sb dxy 29 -0.553365 5 Sb dxy + 23 0.183855 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.093658D-01 Symmetry=ag + MO Center= -1.6D-27, -2.5D-27, 1.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007326 5 Sb dyy 34 -0.737559 5 Sb dxx + 31 -0.308643 5 Sb dyy 39 -0.270057 5 Sb dzz + 28 0.225864 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.124045D-01 Symmetry=ag + MO Center= -1.1D-24, -7.4D-25, -8.0D-25, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.567924 5 Sb s 34 -2.577702 5 Sb dxx + 37 -2.577716 5 Sb dyy 39 -2.577688 5 Sb dzz + 28 -1.143012 5 Sb dxx 31 -1.143007 5 Sb dyy + 33 -1.143016 5 Sb dzz 5 0.987032 5 Sb s + 4 -0.708927 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.963 0.963 0.963 1.000 0.963 0.963 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.963 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.625308 -14.965866 -5.659442 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.624896 -14.965553 -5.659342 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.625720 -14.966179 -5.659541 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.522 -0.023 13.604 + 2 2 24 26 b3g -0.522 -0.023 13.604 + 3 2 24 27 b2g -0.522 -0.023 13.605 + 4 1 27 28 b2g -0.363 0.175 14.637 + 5 1 26 28 b3g -0.363 0.175 14.638 + 6 1 25 28 b1g -0.363 0.175 14.638 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 10.5 + 2 12 0 0.36E-01 0.37E-01 11.3 + 3 18 0 0.53E-02 0.10E-02 11.4 + 4 24 0 0.40E-03 0.98E-05 11.2 + 5 30 6 0.34E-04 0.37E-07 11.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.749307737971 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.228289803 a.u. 6.2121 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.00001 Z 0.67998 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07037 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.19380 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05193 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.17378 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.17378 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92551 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.19776 + ---------------------------------------------------------------------------- + Root 2 b3g 0.228307209 a.u. 6.2126 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.67997 Y 0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07037 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.17377 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14191 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14187 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.17378 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92550 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.19774 + ---------------------------------------------------------------------------- + Root 3 b2g 0.228324613 a.u. 6.2130 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y 0.67995 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.07037 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.17377 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.17378 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05194 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.19385 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92550 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.19772 + ---------------------------------------------------------------------------- + Root 4 b2g 0.315229349 a.u. 8.5778 eV + = 3.7619 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.94590 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18803 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.07714 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99374 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06279 + ---------------------------------------------------------------------------- + Root 5 b3g 0.315243592 a.u. 8.5782 eV + = 3.7619 + ---------------------------------------------------------------------------- + Transition Moments X 0.94614 Y -0.00003 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18813 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.07716 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99374 + Occ. 26 alpha b3u --- Virt. 37 alpha ag -0.06279 + ---------------------------------------------------------------------------- + Root 6 b1g 0.315257839 a.u. 8.5786 eV + = 3.7619 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.00001 Z -0.94638 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18824 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.07718 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99375 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06279 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.749307737971 + Excitation energy = 0.228289802861 + Excited state energy = -6315.521017935110 + + + Task times cpu: 73.7s wall: 73.8s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + perdew91 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1274.9 + Time prior to 1st pass: 1274.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 25 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.5843039401 -6.32D+03 1.16D-02 1.71D-02 1277.6 + 4.51D-03 6.62D-03 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6315.6017698132 -1.75D-02 3.12D-03 2.01D-03 1280.2 + 1.03D-03 4.46D-04 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6315.6030225176 -1.25D-03 1.55D-03 1.49D-04 1282.9 + 6.56D-04 3.36D-05 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6315.6032028979 -1.80D-04 2.34D-04 2.16D-06 1285.5 + 3.38D-04 4.86D-06 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6315.6032100683 -7.17D-06 3.74D-05 7.88D-08 1288.2 + 9.80D-05 2.55D-07 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6315.6032103674 -2.99D-07 1.42D-06 5.58D-10 1290.8 + 1.62D-06 1.02D-10 + + + Total DFT energy = -6315.603210367442 + One electron energy = -8693.387476923392 + Coulomb energy = 2544.358218430238 + Exchange-Corr. energy = -166.573951874288 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000656918 + + Total iterative time = 15.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.088251D+01 Symmetry=ag + MO Center= -9.4D-29, 5.5D-29, 1.4D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960261 5 Sb dyy 22 -0.702982 5 Sb dxx + 27 -0.257279 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.134166D+00 Symmetry=ag + MO Center= 5.0D-12, 5.0D-12, 5.0D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185252 5 Sb s 3 0.701420 5 Sb s + 2 -0.259748 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.516920D+00 Symmetry=b1u + MO Center= -3.5D-23, -3.5D-23, -5.4D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171197 5 Sb pz 12 -0.690290 5 Sb pz + 9 -0.201759 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.516919D+00 Symmetry=b3u + MO Center= -5.4D-12, -3.5D-23, -3.5D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171197 5 Sb px 10 -0.690290 5 Sb px + 7 -0.201760 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.516918D+00 Symmetry=b2u + MO Center= -3.5D-23, -5.4D-12, -3.5D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171197 5 Sb py 11 -0.690290 5 Sb py + 8 -0.201760 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.748793D+00 Symmetry=ag + MO Center= 6.6D-28, -3.7D-28, 2.1D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026658 5 Sb dzz 28 -0.751558 5 Sb dxx + 27 -0.375658 5 Sb dzz 22 0.274998 5 Sb dxx + 31 -0.275099 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.748792D+00 Symmetry=b2g + MO Center= -2.3D-23, -1.3D-35, -2.3D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840949 5 Sb dxz 24 -0.673609 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.748791D+00 Symmetry=b3g + MO Center= -1.3D-35, -2.3D-23, -2.3D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840949 5 Sb dyz 26 -0.673609 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.748790D+00 Symmetry=b1g + MO Center= -2.3D-23, -2.3D-23, -1.3D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840949 5 Sb dxy 23 -0.673609 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.748790D+00 Symmetry=ag + MO Center= -9.5D-28, 9.3D-28, -4.9D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026654 5 Sb dyy 28 -0.751570 5 Sb dxx + 25 -0.375656 5 Sb dyy 22 0.275002 5 Sb dxx + 33 -0.275084 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.270722D-01 Symmetry=ag + MO Center= -2.4D-10, -2.4D-10, -2.4D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665970 5 Sb s 4 0.425846 5 Sb s + 6 0.426060 5 Sb s 3 0.224772 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.613751D-01 Symmetry=b1u + MO Center= -5.4D-21, -5.4D-21, 2.4D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.915902 5 Sb pz 15 -0.453333 5 Sb pz + 21 -0.220610 5 Sb pz 12 0.203357 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.613623D-01 Symmetry=b3u + MO Center= 2.4D-10, -5.4D-21, -5.4D-21, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.915948 5 Sb px 13 -0.453348 5 Sb px + 19 -0.220556 5 Sb px 10 0.203363 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.613495D-01 Symmetry=b2u + MO Center= -5.4D-21, 2.4D-10, -5.4D-21, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.915995 5 Sb py 14 -0.453363 5 Sb py + 20 -0.220502 5 Sb py 11 0.203370 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.799303D-01 Symmetry=ag + MO Center= -1.5D-09, -1.5D-09, -1.5D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.172903 5 Sb s 5 -1.901870 5 Sb s + 34 -1.313940 5 Sb dxx 37 -1.314056 5 Sb dyy + 39 -1.313824 5 Sb dzz 28 -0.506475 5 Sb dxx + 31 -0.506437 5 Sb dyy 33 -0.506512 5 Sb dzz + 4 -0.403997 5 Sb s 3 -0.344736 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.156119D-01 Symmetry=b1u + MO Center= 1.7D-20, 1.7D-20, 1.5D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352676 5 Sb pz 18 1.176684 5 Sb pz + 15 -0.393018 5 Sb pz 12 0.168909 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.156580D-01 Symmetry=b3u + MO Center= 1.5D-09, 1.7D-20, 1.7D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352685 5 Sb px 16 1.176647 5 Sb px + 13 -0.393000 5 Sb px 10 0.168901 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.157041D-01 Symmetry=b2u + MO Center= 1.7D-20, 1.5D-09, 1.7D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352694 5 Sb py 17 1.176611 5 Sb py + 14 -0.392982 5 Sb py 11 0.168893 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.272598D-01 Symmetry=ag + MO Center= -8.6D-26, -6.0D-26, 1.8D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007415 5 Sb dzz 34 -0.737270 5 Sb dxx + 33 -0.322607 5 Sb dzz 37 -0.269704 5 Sb dyy + 28 0.236286 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.272621D-01 Symmetry=b2g + MO Center= 6.5D-35, -7.6D-37, 1.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806207 5 Sb dxz 30 -0.578600 5 Sb dxz + 24 0.193159 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.272738D-01 Symmetry=b3g + MO Center= -8.7D-40, 4.8D-35, 6.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806208 5 Sb dyz 32 -0.578600 5 Sb dyz + 26 0.193159 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.272855D-01 Symmetry=b1g + MO Center= 7.9D-35, 1.5D-34, 8.5D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806208 5 Sb dxy 29 -0.578599 5 Sb dxy + 23 0.193158 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.272878D-01 Symmetry=ag + MO Center= -3.0D-26, 2.3D-26, -5.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007148 5 Sb dyy 34 -0.737492 5 Sb dxx + 31 -0.322737 5 Sb dyy 39 -0.270096 5 Sb dzz + 28 0.236139 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.975472D-01 Symmetry=ag + MO Center= -7.5D-24, -2.5D-24, -1.2D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.708942 5 Sb s 34 -2.608413 5 Sb dxx + 37 -2.608426 5 Sb dyy 39 -2.608400 5 Sb dzz + 28 -1.138730 5 Sb dxx 31 -1.138726 5 Sb dyy + 33 -1.138734 5 Sb dzz 5 0.925457 5 Sb s + 4 -0.682567 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087910D+01 Symmetry=ag + MO Center= 4.5D-30, -7.7D-30, 1.0D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960276 5 Sb dyy 22 -0.702997 5 Sb dxx + 27 -0.257278 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.118768D+00 Symmetry=ag + MO Center= 4.0D-12, 4.0D-12, 4.0D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.170860 5 Sb s 3 0.700108 5 Sb s + 2 -0.259437 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.498744D+00 Symmetry=b1u + MO Center= 4.7D-25, 4.7D-25, -4.1D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171129 5 Sb pz 12 -0.690372 5 Sb pz + 9 -0.201805 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.498742D+00 Symmetry=b3u + MO Center= -4.1D-12, 4.7D-25, 4.7D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171129 5 Sb px 10 -0.690372 5 Sb px + 7 -0.201805 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.498740D+00 Symmetry=b2u + MO Center= 4.7D-25, -4.1D-12, 4.7D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171129 5 Sb py 11 -0.690372 5 Sb py + 8 -0.201805 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.735258D+00 Symmetry=ag + MO Center= 2.4D-29, 1.8D-28, -1.1D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031135 5 Sb dzz 28 -0.754829 5 Sb dxx + 27 -0.377121 5 Sb dzz 22 0.276067 5 Sb dxx + 31 -0.276306 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.735258D+00 Symmetry=b2g + MO Center= -1.6D-24, -3.4D-37, -1.6D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848974 5 Sb dxz 24 -0.676233 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.735256D+00 Symmetry=b3g + MO Center= -3.4D-37, -1.6D-24, -1.6D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848974 5 Sb dyz 26 -0.676233 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.735255D+00 Symmetry=b1g + MO Center= -1.6D-24, -1.6D-24, -3.4D-37, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848974 5 Sb dxy 23 -0.676233 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.735254D+00 Symmetry=ag + MO Center= 1.6D-28, -2.0D-28, 7.0D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031127 5 Sb dyy 28 -0.754852 5 Sb dxx + 25 -0.377118 5 Sb dyy 22 0.276075 5 Sb dxx + 33 -0.276275 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.149940D-01 Symmetry=ag + MO Center= 7.2D-29, -2.1D-29, -6.3D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.640514 5 Sb s 4 0.486817 5 Sb s + 6 0.476697 5 Sb s 3 0.229099 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.352325D-03 Symmetry=b1u + MO Center= -1.3D-24, -1.3D-24, 2.2D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.594391 5 Sb pz 21 -0.550173 5 Sb pz + 15 -0.340848 5 Sb pz 12 0.154681 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.326325D-03 Symmetry=b3u + MO Center= 2.2D-14, -1.3D-24, -1.3D-24, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.594482 5 Sb px 19 -0.550089 5 Sb px + 13 -0.340881 5 Sb px 10 0.154695 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.300328D-03 Symmetry=b2u + MO Center= -1.3D-24, 2.2D-14, -1.3D-24, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.594574 5 Sb py 20 -0.550005 5 Sb py + 14 -0.340914 5 Sb py 11 0.154709 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.062414D-01 Symmetry=ag + MO Center= -1.1D-09, -1.1D-09, -1.1D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.312869 5 Sb s 5 -1.876999 5 Sb s + 34 -1.378883 5 Sb dxx 37 -1.378950 5 Sb dyy + 39 -1.378815 5 Sb dzz 28 -0.537472 5 Sb dxx + 31 -0.537451 5 Sb dyy 33 -0.537492 5 Sb dzz + 4 -0.427386 5 Sb s 3 -0.345123 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.684424D-01 Symmetry=b1u + MO Center= 1.7D-22, 1.7D-22, 1.1D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.367539 5 Sb pz 21 1.255275 5 Sb pz + 15 -0.493911 5 Sb pz 12 0.214484 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.684824D-01 Symmetry=b3u + MO Center= 1.1D-09, 1.7D-22, 1.8D-22, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.367499 5 Sb px 19 1.255311 5 Sb px + 13 -0.493888 5 Sb px 10 0.214473 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.685224D-01 Symmetry=b2u + MO Center= 1.8D-22, 1.1D-09, 1.8D-22, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.367459 5 Sb py 20 1.255348 5 Sb py + 14 -0.493865 5 Sb py 11 0.214463 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.197318D-01 Symmetry=ag + MO Center= 1.2D-27, 3.3D-28, -1.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007515 5 Sb dzz 34 -0.737395 5 Sb dxx + 33 -0.308027 5 Sb dzz 37 -0.269807 5 Sb dyy + 28 0.225576 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.197342D-01 Symmetry=b2g + MO Center= -1.2D-35, -4.7D-37, 4.5D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806452 5 Sb dxz 30 -0.552423 5 Sb dxz + 24 0.183497 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.197464D-01 Symmetry=b3g + MO Center= 9.9D-38, -1.4D-35, 4.0D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806452 5 Sb dyz 32 -0.552422 5 Sb dyz + 26 0.183496 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.197586D-01 Symmetry=b1g + MO Center= 3.4D-36, 1.3D-35, 9.9D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806452 5 Sb dxy 29 -0.552421 5 Sb dxy + 23 0.183496 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.197610D-01 Symmetry=ag + MO Center= -2.2D-27, 2.3D-27, -4.7D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007320 5 Sb dyy 34 -0.737566 5 Sb dxx + 31 -0.308120 5 Sb dyy 39 -0.270066 5 Sb dzz + 28 0.225475 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.232495D-01 Symmetry=ag + MO Center= 1.0D-25, -5.3D-24, 1.4D-24, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.582463 5 Sb s 34 -2.580271 5 Sb dxx + 37 -2.580286 5 Sb dyy 39 -2.580256 5 Sb dzz + 28 -1.138744 5 Sb dxx 31 -1.138739 5 Sb dyy + 33 -1.138749 5 Sb dzz 5 0.975273 5 Sb s + 4 -0.699897 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.969 0.969 0.969 1.000 0.969 0.969 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.969 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.585144 -14.951968 -5.633176 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.584732 -14.951656 -5.633076 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.585555 -14.952280 -5.633276 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.515 -0.009 13.759 + 2 2 24 26 b3g -0.515 -0.009 13.760 + 3 2 24 27 b2g -0.515 -0.009 13.761 + 4 1 27 28 b2g -0.361 0.180 14.729 + 5 1 26 28 b3g -0.361 0.180 14.729 + 6 1 25 28 b1g -0.361 0.180 14.730 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 10.6 + 2 12 0 0.36E-01 0.37E-01 11.5 + 3 18 0 0.54E-02 0.11E-02 11.5 + 4 24 0 0.42E-03 0.10E-04 11.5 + 5 30 6 0.36E-04 0.42E-07 11.5 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.603210367442 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.226943370 a.u. 6.1754 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00001 Z -0.65707 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06532 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.19644 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05263 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.17614 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.17615 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92651 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.18642 + ---------------------------------------------------------------------------- + Root 2 b3g 0.226960712 a.u. 6.1759 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.65706 Y 0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06532 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.17613 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14384 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14380 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.17615 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92651 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.18640 + ---------------------------------------------------------------------------- + Root 3 b2g 0.226978052 a.u. 6.1764 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y -0.65704 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06532 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.17613 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.17614 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05265 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.19648 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92651 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.18638 + ---------------------------------------------------------------------------- + Root 4 b2g 0.317759728 a.u. 8.6467 eV + = 3.7629 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.96033 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19536 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.07962 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99340 + Occ. 27 alpha b2u --- Virt. 37 alpha ag -0.06578 + ---------------------------------------------------------------------------- + Root 5 b3g 0.317773808 a.u. 8.6471 eV + = 3.7629 + ---------------------------------------------------------------------------- + Transition Moments X 0.96057 Y -0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19547 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.07964 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99340 + Occ. 26 alpha b3u --- Virt. 37 alpha ag -0.06577 + ---------------------------------------------------------------------------- + Root 6 b1g 0.317787891 a.u. 8.6475 eV + = 3.7629 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.96081 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19558 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.07966 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99341 + Occ. 25 alpha b1u --- Virt. 37 alpha ag -0.06577 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.603210367442 + Excitation energy = 0.226943369544 + Excited state energy = -6315.376266997899 + + + Task times cpu: 74.9s wall: 74.9s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1349.8 + Time prior to 1st pass: 1349.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 25 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3674535667 -6.32D+03 1.16D-02 1.70D-02 1352.2 + 4.53D-03 6.55D-03 + + !! scf_movecs_sym_adapt: 25 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6315.3849253950 -1.75D-02 3.16D-03 2.03D-03 1354.9 + 1.03D-03 4.40D-04 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6315.3861915814 -1.27D-03 1.54D-03 1.48D-04 1357.5 + 6.49D-04 3.31D-05 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6315.3863704860 -1.79D-04 2.37D-04 2.22D-06 1360.1 + 3.39D-04 4.89D-06 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6315.3863777638 -7.28D-06 3.78D-05 8.10D-08 1362.8 + 9.92D-05 2.61D-07 + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6315.3863780712 -3.07D-07 1.38D-06 5.23D-10 1365.4 + 1.58D-06 1.15D-10 + + + Total DFT energy = -6315.386378071243 + One electron energy = -8693.370436611876 + Coulomb energy = 2544.340479512849 + Exchange-Corr. energy = -166.356420972215 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000656831 + + Total iterative time = 15.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.087981D+01 Symmetry=ag + MO Center= -1.4D-29, -7.3D-29, -1.8D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960252 5 Sb dyy 22 -0.702976 5 Sb dxx + 27 -0.257277 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.133392D+00 Symmetry=ag + MO Center= 6.0D-12, 6.0D-12, 6.0D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184424 5 Sb s 3 0.701473 5 Sb s + 2 -0.259711 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.516101D+00 Symmetry=b1u + MO Center= -4.4D-23, -4.4D-23, -6.5D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171178 5 Sb pz 12 -0.690296 5 Sb pz + 9 -0.201768 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.516100D+00 Symmetry=b3u + MO Center= -6.5D-12, -4.4D-23, -4.4D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171178 5 Sb px 10 -0.690296 5 Sb px + 7 -0.201768 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.516100D+00 Symmetry=b2u + MO Center= -4.4D-23, -6.5D-12, -4.4D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171178 5 Sb py 11 -0.690296 5 Sb py + 8 -0.201768 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.748072D+00 Symmetry=ag + MO Center= 1.7D-28, -5.7D-30, 2.8D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026637 5 Sb dzz 28 -0.751542 5 Sb dxx + 27 -0.375671 5 Sb dzz 22 0.275007 5 Sb dxx + 31 -0.275094 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.748072D+00 Symmetry=b2g + MO Center= -2.7D-23, -1.4D-35, -2.7D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840910 5 Sb dxz 24 -0.673633 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.748071D+00 Symmetry=b3g + MO Center= -1.4D-35, -2.7D-23, -2.7D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840910 5 Sb dyz 26 -0.673633 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.748070D+00 Symmetry=b1g + MO Center= -2.7D-23, -2.7D-23, -1.4D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840911 5 Sb dxy 23 -0.673633 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.748070D+00 Symmetry=ag + MO Center= -1.0D-27, 2.2D-27, -3.1D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026632 5 Sb dyy 28 -0.751555 5 Sb dxx + 25 -0.375669 5 Sb dyy 22 0.275012 5 Sb dxx + 33 -0.275078 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-7.268366D-01 Symmetry=ag + MO Center= -3.2D-10, -3.2D-10, -3.2D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665844 5 Sb s 4 0.425255 5 Sb s + 6 0.424255 5 Sb s 3 0.224737 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-3.612897D-01 Symmetry=b1u + MO Center= -9.8D-21, -9.8D-21, 3.2D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916055 5 Sb pz 15 -0.453413 5 Sb pz + 21 -0.220433 5 Sb pz 12 0.203399 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-3.612769D-01 Symmetry=b3u + MO Center= 3.2D-10, -9.8D-21, -9.8D-21, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.916102 5 Sb px 13 -0.453429 5 Sb px + 19 -0.220379 5 Sb px 10 0.203406 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-3.612641D-01 Symmetry=b2u + MO Center= -9.8D-21, 3.2D-10, -9.8D-21, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916149 5 Sb py 14 -0.453444 5 Sb py + 20 -0.220326 5 Sb py 11 0.203412 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.804579D-01 Symmetry=ag + MO Center= -2.0D-09, -2.0D-09, -2.0D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.175056 5 Sb s 5 -1.901522 5 Sb s + 34 -1.314946 5 Sb dxx 37 -1.315063 5 Sb dyy + 39 -1.314829 5 Sb dzz 28 -0.506959 5 Sb dxx + 31 -0.506921 5 Sb dyy 33 -0.506996 5 Sb dzz + 4 -0.404404 5 Sb s 3 -0.344792 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.159633D-01 Symmetry=b1u + MO Center= 3.1D-20, 3.1D-20, 2.0D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352705 5 Sb pz 18 1.176564 5 Sb pz + 15 -0.392980 5 Sb pz 12 0.168898 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.160094D-01 Symmetry=b3u + MO Center= 2.0D-09, 3.2D-20, 3.2D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352714 5 Sb px 16 1.176528 5 Sb px + 13 -0.392962 5 Sb px 10 0.168889 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.160555D-01 Symmetry=b2u + MO Center= 3.2D-20, 2.0D-09, 3.2D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352723 5 Sb py 17 1.176492 5 Sb py + 14 -0.392944 5 Sb py 11 0.168881 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.271790D-01 Symmetry=ag + MO Center= 3.9D-26, 2.0D-26, -1.5D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007415 5 Sb dzz 34 -0.737269 5 Sb dxx + 33 -0.322673 5 Sb dzz 37 -0.269703 5 Sb dyy + 28 0.236335 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.271813D-01 Symmetry=b2g + MO Center= 2.1D-34, 2.3D-36, 5.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806206 5 Sb dxz 30 -0.578720 5 Sb dxz + 24 0.193212 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.271931D-01 Symmetry=b3g + MO Center= 2.1D-36, 2.1D-34, 4.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806206 5 Sb dyz 32 -0.578719 5 Sb dyz + 26 0.193212 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.272048D-01 Symmetry=b1g + MO Center= 6.8D-35, 2.7D-35, 2.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806206 5 Sb dxy 29 -0.578719 5 Sb dxy + 23 0.193212 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.272071D-01 Symmetry=ag + MO Center= 1.3D-25, -7.6D-26, 9.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007146 5 Sb dyy 34 -0.737492 5 Sb dxx + 31 -0.322804 5 Sb dyy 39 -0.270097 5 Sb dzz + 28 0.236188 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.979167D-01 Symmetry=ag + MO Center= 1.8D-24, 1.2D-25, -3.4D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.707180 5 Sb s 34 -2.607906 5 Sb dxx + 37 -2.607919 5 Sb dyy 39 -2.607893 5 Sb dzz + 28 -1.138562 5 Sb dxx 31 -1.138557 5 Sb dyy + 33 -1.138566 5 Sb dzz 5 0.926467 5 Sb s + 4 -0.682216 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.087640D+01 Symmetry=ag + MO Center= 3.2D-30, 4.9D-29, -4.4D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960267 5 Sb dyy 22 -0.702991 5 Sb dxx + 27 -0.257276 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-6.118000D+00 Symmetry=ag + MO Center= 3.1D-28, 3.7D-28, 3.1D-28, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.170045 5 Sb s 3 0.700163 5 Sb s + 2 -0.259400 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.497916D+00 Symmetry=b1u + MO Center= -3.4D-23, -3.4D-23, -4.3D-13, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171115 5 Sb pz 12 -0.690381 5 Sb pz + 9 -0.201814 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.497914D+00 Symmetry=b3u + MO Center= -4.3D-13, -3.4D-23, -3.4D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171115 5 Sb px 10 -0.690381 5 Sb px + 7 -0.201814 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.497912D+00 Symmetry=b2u + MO Center= -3.4D-23, -4.3D-13, -3.4D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171115 5 Sb py 11 -0.690381 5 Sb py + 8 -0.201814 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.734502D+00 Symmetry=ag + MO Center= 2.9D-28, 2.5D-28, -8.9D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.031128 5 Sb dzz 28 -0.754824 5 Sb dxx + 27 -0.377139 5 Sb dzz 22 0.276080 5 Sb dxx + 31 -0.276305 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.734502D+00 Symmetry=b2g + MO Center= -2.0D-23, -1.2D-35, -2.0D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848961 5 Sb dxz 24 -0.676265 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.734500D+00 Symmetry=b3g + MO Center= -1.2D-35, -2.0D-23, -2.0D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848961 5 Sb dyz 26 -0.676265 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.734498D+00 Symmetry=b1g + MO Center= -2.0D-23, -2.0D-23, -1.2D-35, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848961 5 Sb dxy 23 -0.676265 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.734498D+00 Symmetry=ag + MO Center= -6.2D-29, 2.0D-28, -1.2D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.031120 5 Sb dyy 28 -0.754847 5 Sb dxx + 25 -0.377136 5 Sb dyy 22 0.276088 5 Sb dxx + 33 -0.276273 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.143083D-01 Symmetry=ag + MO Center= 6.7D-28, 4.9D-28, 6.3D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.641042 5 Sb s 4 0.486185 5 Sb s + 6 0.474833 5 Sb s 3 0.229150 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-8.640660D-03 Symmetry=b1u + MO Center= -1.3D-23, -1.3D-23, 4.8D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.594693 5 Sb pz 21 -0.549896 5 Sb pz + 15 -0.340973 5 Sb pz 12 0.154740 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-8.614646D-03 Symmetry=b3u + MO Center= 4.8D-14, -1.3D-23, -1.3D-23, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.594784 5 Sb px 19 -0.549812 5 Sb px + 13 -0.341005 5 Sb px 10 0.154754 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-8.588634D-03 Symmetry=b2u + MO Center= -1.3D-23, 4.8D-14, -1.3D-23, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.594875 5 Sb py 20 -0.549729 5 Sb py + 14 -0.341038 5 Sb py 11 0.154768 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 2.070823D-01 Symmetry=ag + MO Center= -1.5D-09, -1.5D-09, -1.5D-09, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.316757 5 Sb s 5 -1.875959 5 Sb s + 34 -1.380671 5 Sb dxx 37 -1.380739 5 Sb dyy + 39 -1.380603 5 Sb dzz 28 -0.538568 5 Sb dxx + 31 -0.538548 5 Sb dyy 33 -0.538588 5 Sb dzz + 4 -0.428397 5 Sb s 3 -0.345153 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.689549D-01 Symmetry=b1u + MO Center= 3.1D-22, 3.1D-22, 1.5D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.367408 5 Sb pz 21 1.255396 5 Sb pz + 15 -0.493857 5 Sb pz 12 0.214465 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.689949D-01 Symmetry=b3u + MO Center= 1.5D-09, 3.2D-22, 3.2D-22, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.367368 5 Sb px 19 1.255433 5 Sb px + 13 -0.493834 5 Sb px 10 0.214455 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.690349D-01 Symmetry=b2u + MO Center= 3.2D-22, 1.5D-09, 3.2D-22, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.367328 5 Sb py 20 1.255469 5 Sb py + 14 -0.493811 5 Sb py 11 0.214445 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 4.203923D-01 Symmetry=ag + MO Center= 1.9D-27, 3.4D-28, -2.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007515 5 Sb dzz 34 -0.737395 5 Sb dxx + 33 -0.308050 5 Sb dzz 37 -0.269807 5 Sb dyy + 28 0.225593 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 4.203947D-01 Symmetry=b2g + MO Center= 5.1D-35, -9.8D-40, -2.8D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806452 5 Sb dxz 30 -0.552465 5 Sb dxz + 24 0.183520 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 4.204069D-01 Symmetry=b3g + MO Center= 2.7D-37, 4.6D-35, -1.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806452 5 Sb dyz 32 -0.552464 5 Sb dyz + 26 0.183520 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 4.204191D-01 Symmetry=b1g + MO Center= -1.3D-36, -1.5D-35, -1.4D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806452 5 Sb dxy 29 -0.552463 5 Sb dxy + 23 0.183520 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 4.204215D-01 Symmetry=ag + MO Center= -1.2D-27, 6.4D-28, -7.1D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007320 5 Sb dyy 34 -0.737567 5 Sb dxx + 31 -0.308143 5 Sb dyy 39 -0.270067 5 Sb dzz + 28 0.225491 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 9.241393D-01 Symmetry=ag + MO Center= 1.0D-25, -2.2D-24, 7.8D-25, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.578991 5 Sb s 34 -2.579285 5 Sb dxx + 37 -2.579300 5 Sb dyy 39 -2.579270 5 Sb dzz + 28 -1.138137 5 Sb dxx 31 -1.138133 5 Sb dyy + 33 -1.138142 5 Sb dzz 5 0.976403 5 Sb s + 4 -0.699035 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.969 0.969 0.969 1.000 0.969 0.969 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.969 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.583934 -14.950921 -5.633012 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.583522 -14.950609 -5.632912 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.584345 -14.951233 -5.633112 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.514 -0.009 13.760 + 2 2 24 26 b3g -0.514 -0.009 13.761 + 3 2 24 27 b2g -0.514 -0.009 13.761 + 4 1 27 28 b2g -0.361 0.180 14.741 + 5 1 26 28 b3g -0.361 0.180 14.741 + 6 1 25 28 b1g -0.361 0.180 14.742 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 10.3 + 2 12 0 0.36E-01 0.37E-01 10.8 + 3 18 0 0.53E-02 0.10E-02 10.8 + 4 24 0 0.41E-03 0.10E-04 10.8 + 5 30 6 0.37E-04 0.40E-07 10.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.386378071243 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.224632257 a.u. 6.1126 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00002 Z -0.66239 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06571 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.19501 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05225 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.17486 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.17487 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92712 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.18771 + ---------------------------------------------------------------------------- + Root 2 b3g 0.224649608 a.u. 6.1130 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.66237 Y 0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06571 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.17486 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.14280 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.14275 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.17487 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92712 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.18769 + ---------------------------------------------------------------------------- + Root 3 b2g 0.224666956 a.u. 6.1135 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y 0.66235 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06571 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.17486 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.17486 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05227 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.19506 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92712 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.18767 + ---------------------------------------------------------------------------- + Root 4 b2g 0.318066888 a.u. 8.6550 eV + = 3.7630 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.96217 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19631 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.08006 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99339 + Occ. 27 alpha b2u --- Virt. 37 alpha ag 0.06614 + ---------------------------------------------------------------------------- + Root 5 b3g 0.318080964 a.u. 8.6554 eV + = 3.7630 + ---------------------------------------------------------------------------- + Transition Moments X -0.96242 Y 0.00003 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19641 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.08008 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99340 + Occ. 26 alpha b3u --- Virt. 37 alpha ag 0.06614 + ---------------------------------------------------------------------------- + Root 6 b1g 0.318095042 a.u. 8.6558 eV + = 3.7630 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.00001 Z -0.96266 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19652 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.08010 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99340 + Occ. 25 alpha b1u --- Virt. 37 alpha ag 0.06614 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.386378071243 + Excitation energy = 0.224632256835 + Excited state energy = -6315.161745814407 + + + Task times cpu: 71.5s wall: 71.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1421.3 + Time prior to 1st pass: 1421.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3591339264 -6.32D+03 1.74D-02 6.15D-01 1423.8 + 8.06D-03 6.09D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.3777655315 -1.86D-02 4.60D-03 2.86D-03 1426.3 + 3.54D-03 1.85D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.3790793062 -1.31D-03 1.43D-03 6.09D-04 1428.9 + 1.02D-03 5.34D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.3793638509 -2.85D-04 5.97D-05 3.01D-07 1431.4 + 2.77D-05 2.26D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.3793641384 -2.88D-07 3.05D-06 3.33D-09 1433.9 + 1.03D-05 5.23D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.3793641427 -4.33D-09 2.68D-07 2.28D-11 1436.4 + 2.76D-07 1.54D-11 + + + Total DFT energy = -6315.379364142699 + One electron energy = -8692.727491313186 + Coulomb energy = 2543.638972370470 + Exchange-Corr. energy = -166.290845199983 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000668146 + + Total iterative time = 15.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.959845D+01 Symmetry=ag + MO Center= 4.9D-31, -7.0D-31, 2.0D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959117 5 Sb dyy 22 -0.702153 5 Sb dxx + 27 -0.256964 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.288224D+00 Symmetry=ag + MO Center= 2.3D-09, 2.3D-09, 2.3D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195613 5 Sb s 3 0.697275 5 Sb s + 2 -0.264433 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.837909D+00 Symmetry=b1u + MO Center= -7.5D-18, -7.5D-18, -2.3D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170721 5 Sb pz 12 -0.693554 5 Sb pz + 9 -0.203156 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.837908D+00 Symmetry=b3u + MO Center= -2.3D-09, -7.5D-18, -7.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170721 5 Sb px 10 -0.693554 5 Sb px + 7 -0.203156 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.837907D+00 Symmetry=b2u + MO Center= -7.5D-18, -2.3D-09, -7.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170721 5 Sb py 11 -0.693554 5 Sb py + 8 -0.203156 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.394713D+00 Symmetry=ag + MO Center= -3.3D-23, -1.2D-23, 4.5D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025165 5 Sb dzz 28 -0.750381 5 Sb dxx + 27 -0.377870 5 Sb dzz 22 0.276587 5 Sb dxx + 31 -0.274783 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.394713D+00 Symmetry=b2g + MO Center= -1.7D-19, 1.6D-28, -1.7D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838227 5 Sb dxz 24 -0.677561 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.394712D+00 Symmetry=b3g + MO Center= 1.6D-28, -1.7D-19, -1.7D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838228 5 Sb dyz 26 -0.677561 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.394710D+00 Symmetry=b1g + MO Center= -1.7D-19, -1.7D-19, 1.6D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838228 5 Sb dxy 23 -0.677561 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.394710D+00 Symmetry=ag + MO Center= 3.0D-23, -4.1D-23, 1.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025112 5 Sb dyy 28 -0.750526 5 Sb dxx + 25 -0.377851 5 Sb dyy 22 0.276640 5 Sb dxx + 33 -0.274587 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.158669D-01 Symmetry=ag + MO Center= 2.7D-26, 1.6D-26, 6.6D-26, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674277 5 Sb s 4 0.506864 5 Sb s + 6 0.399331 5 Sb s 3 0.237818 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.354980D-01 Symmetry=b1u + MO Center= 8.7D-20, 8.7D-20, -4.5D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.900084 5 Sb pz 15 -0.448272 5 Sb pz + 21 -0.238674 5 Sb pz 12 0.202386 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.354826D-01 Symmetry=b3u + MO Center= -4.7D-12, 9.1D-20, 9.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.900138 5 Sb px 13 -0.448290 5 Sb px + 19 -0.238613 5 Sb px 10 0.202394 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.354673D-01 Symmetry=b2u + MO Center= 9.1D-20, -4.7D-12, 9.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.900192 5 Sb py 14 -0.448309 5 Sb py + 20 -0.238551 5 Sb py 11 0.202401 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.512887D-02 Symmetry=ag + MO Center= -1.3D-09, -1.3D-09, -2.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.906725 5 Sb s 5 -1.916219 5 Sb s + 34 -1.191373 5 Sb dxx 37 -1.191516 5 Sb dyy + 39 -1.191229 5 Sb dzz 28 -0.470308 5 Sb dxx + 31 -0.470262 5 Sb dyy 33 -0.470355 5 Sb dzz + 4 -0.397212 5 Sb s 3 -0.344107 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.325793D-01 Symmetry=b1u + MO Center= 9.3D-20, 9.3D-20, 2.1D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.349605 5 Sb pz 18 1.188818 5 Sb pz + 15 -0.399768 5 Sb pz 12 0.173023 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.326274D-01 Symmetry=b3u + MO Center= 1.3D-09, 4.8D-20, 4.8D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.349616 5 Sb px 16 1.188777 5 Sb px + 13 -0.399747 5 Sb px 10 0.173013 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.326755D-01 Symmetry=b2u + MO Center= 4.8D-20, 1.3D-09, 4.8D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.349627 5 Sb py 17 1.188736 5 Sb py + 14 -0.399726 5 Sb py 11 0.173004 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.145733D-01 Symmetry=ag + MO Center= -7.0D-26, -1.4D-26, -6.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007340 5 Sb dzz 34 -0.737196 5 Sb dxx + 33 -0.327223 5 Sb dzz 37 -0.269657 5 Sb dyy + 28 0.239678 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.145756D-01 Symmetry=b2g + MO Center= -1.1D-34, -3.6D-36, -1.9D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806050 5 Sb dxz 30 -0.586890 5 Sb dxz + 24 0.197529 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.145874D-01 Symmetry=b3g + MO Center= 3.2D-35, -2.8D-34, -5.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806050 5 Sb dyz 32 -0.586889 5 Sb dyz + 26 0.197529 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.145993D-01 Symmetry=b1g + MO Center= -1.2D-34, -1.0D-34, -3.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806050 5 Sb dxy 29 -0.586888 5 Sb dxy + 23 0.197528 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.146016D-01 Symmetry=ag + MO Center= -7.2D-26, 1.1D-25, -1.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007046 5 Sb dyy 34 -0.737437 5 Sb dxx + 31 -0.327366 5 Sb dyy 39 -0.270096 5 Sb dzz + 28 0.239515 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.348432D-01 Symmetry=ag + MO Center= -2.3D-24, -2.5D-25, -2.0D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.872967 5 Sb s 34 -2.623997 5 Sb dxx + 37 -2.624010 5 Sb dyy 39 -2.623983 5 Sb dzz + 28 -1.034639 5 Sb dxx 31 -1.034634 5 Sb dyy + 33 -1.034643 5 Sb dzz 5 0.715186 5 Sb s + 4 -0.484512 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.959592D+01 Symmetry=ag + MO Center= -2.9D-31, 4.5D-31, -1.2D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959134 5 Sb dyy 22 -0.702165 5 Sb dxx + 27 -0.256968 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.281025D+00 Symmetry=ag + MO Center= 4.7D-30, 4.8D-30, 4.8D-30, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188700 5 Sb s 3 0.696689 5 Sb s + 2 -0.264380 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.829751D+00 Symmetry=b1u + MO Center= -3.9D-26, -3.9D-26, 1.4D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171452 5 Sb pz 12 -0.693871 5 Sb pz + 9 -0.203243 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.829749D+00 Symmetry=b3u + MO Center= 1.4D-14, -3.9D-26, -3.9D-26, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171452 5 Sb px 10 -0.693871 5 Sb px + 7 -0.203243 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.829747D+00 Symmetry=b2u + MO Center= -3.9D-26, 1.4D-14, -3.9D-26, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171452 5 Sb py 11 -0.693871 5 Sb py + 8 -0.203243 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.383562D+00 Symmetry=ag + MO Center= -2.2D-29, -6.1D-30, 4.3D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028145 5 Sb dzz 28 -0.752585 5 Sb dxx + 27 -0.378834 5 Sb dzz 22 0.277300 5 Sb dxx + 31 -0.275560 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.383562D+00 Symmetry=b2g + MO Center= -3.3D-26, 6.8D-40, -3.3D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843584 5 Sb dxz 24 -0.679294 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.383560D+00 Symmetry=b3g + MO Center= 7.8D-40, -3.3D-26, -3.3D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843584 5 Sb dyz 26 -0.679294 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.383559D+00 Symmetry=b1g + MO Center= -3.3D-26, -3.3D-26, 7.2D-40, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843585 5 Sb dxy 23 -0.679294 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.383558D+00 Symmetry=ag + MO Center= 2.6D-29, -8.8D-30, 3.9D-30, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028106 5 Sb dyy 28 -0.752695 5 Sb dxx + 25 -0.378820 5 Sb dyy 22 0.277341 5 Sb dxx + 33 -0.275411 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.203246D-01 Symmetry=ag + MO Center= -3.5D-10, -3.5D-10, -3.5D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663768 5 Sb s 4 0.557717 5 Sb s + 6 0.458319 5 Sb s 3 0.243086 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.073975D-01 Symmetry=b1u + MO Center= -4.9D-20, -4.9D-20, 3.4D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.810069 5 Sb pz 15 -0.416305 5 Sb pz + 21 -0.337437 5 Sb pz 12 0.188311 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.073776D-01 Symmetry=b3u + MO Center= 3.4D-10, -4.9D-20, -4.9D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.810140 5 Sb px 13 -0.416329 5 Sb px + 19 -0.337362 5 Sb px 10 0.188321 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.073576D-01 Symmetry=b2u + MO Center= -4.9D-20, 3.4D-10, -4.9D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.810211 5 Sb py 14 -0.416354 5 Sb py + 20 -0.337287 5 Sb py 11 0.188332 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.352727D-01 Symmetry=ag + MO Center= -9.7D-10, -9.7D-10, -1.4D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.014012 5 Sb s 5 -1.884928 5 Sb s + 34 -1.240873 5 Sb dxx 37 -1.240975 5 Sb dyy + 39 -1.240770 5 Sb dzz 28 -0.508000 5 Sb dxx + 31 -0.507968 5 Sb dyy 33 -0.508032 5 Sb dzz + 4 -0.440379 5 Sb s 3 -0.345955 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.714646D-01 Symmetry=b1u + MO Center= 4.2D-20, 4.2D-20, 1.4D-09, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.328358 5 Sb pz 18 1.251885 5 Sb pz + 15 -0.430977 5 Sb pz 12 0.187027 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.715107D-01 Symmetry=b3u + MO Center= 9.8D-10, 3.1D-20, 3.1D-20, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.328377 5 Sb px 16 1.251839 5 Sb px + 13 -0.430954 5 Sb px 10 0.187017 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.715568D-01 Symmetry=b2u + MO Center= 3.1D-20, 9.8D-10, 3.1D-20, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.328396 5 Sb py 17 1.251793 5 Sb py + 14 -0.430930 5 Sb py 11 0.187006 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.935831D-01 Symmetry=ag + MO Center= 1.0D-25, 1.4D-26, -2.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007473 5 Sb dzz 34 -0.737321 5 Sb dxx + 33 -0.317730 5 Sb dzz 37 -0.269747 5 Sb dyy + 28 0.232703 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.935856D-01 Symmetry=b2g + MO Center= -1.6D-34, 2.2D-39, -4.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806326 5 Sb dxz 30 -0.569845 5 Sb dxz + 24 0.191214 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.935985D-01 Symmetry=b3g + MO Center= -1.0D-35, -1.5D-34, -2.9D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806326 5 Sb dyz 32 -0.569843 5 Sb dyz + 26 0.191214 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.936114D-01 Symmetry=b1g + MO Center= -3.1D-34, -4.6D-34, 1.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806326 5 Sb dxy 29 -0.569842 5 Sb dxy + 23 0.191213 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.936139D-01 Symmetry=ag + MO Center= -3.1D-26, 4.5D-26, 5.0D-29, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007222 5 Sb dyy 34 -0.737538 5 Sb dxx + 31 -0.317848 5 Sb dyy 39 -0.270088 5 Sb dzz + 28 0.232572 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.808776D-01 Symmetry=ag + MO Center= 3.1D-24, 1.2D-24, -1.3D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.780630 5 Sb s 34 -2.601082 5 Sb dxx + 37 -2.601099 5 Sb dyy 39 -2.601065 5 Sb dzz + 28 -1.016743 5 Sb dxx 31 -1.016738 5 Sb dyy + 33 -1.016749 5 Sb dzz 5 0.726330 5 Sb s + 4 -0.468621 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.997 0.997 0.997 1.000 0.997 0.997 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.667583 -15.098391 -5.569191 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.667121 -15.098026 -5.569095 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.668044 -15.098757 -5.569288 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional 0.81 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.420 -0.107 8.515 + 2 2 24 26 b3g -0.420 -0.107 8.516 + 3 2 24 27 b2g -0.420 -0.107 8.516 + 4 1 27 28 b2g -0.235 0.095 8.996 + 5 1 26 28 b3g -0.235 0.095 8.996 + 6 1 25 28 b1g -0.235 0.095 8.997 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.97E-01 0.10+100 10.1 + 2 12 0 0.14E-01 0.29E-01 11.6 + 3 18 3 0.63E-03 0.45E-03 11.6 + 4 21 6 0.36E-04 0.23E-06 9.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.379364142699 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.254672025 a.u. 6.9300 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.55745 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05276 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05144 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.06601 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.21753 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05829 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19506 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19507 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93035 + ---------------------------------------------------------------------------- + Root 2 b3g 0.254688494 a.u. 6.9304 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.55759 Y 0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05279 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05143 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19505 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.06628 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.15929 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.15923 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19506 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93033 + ---------------------------------------------------------------------------- + Root 3 b2g 0.254704959 a.u. 6.9309 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.55772 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05282 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05143 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19504 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19505 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.06654 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05830 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.21758 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93031 + ---------------------------------------------------------------------------- + Root 4 b2g 0.283810019 a.u. 7.7229 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.96202 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17511 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99718 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.06768 + ---------------------------------------------------------------------------- + Root 5 b3g 0.283825156 a.u. 7.7233 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.96233 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17523 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99720 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.06745 + ---------------------------------------------------------------------------- + Root 6 b1g 0.283840298 a.u. 7.7237 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.96265 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17536 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99722 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.06722 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.379364142699 + Excitation energy = 0.254672024576 + Excited state energy = -6315.124692118123 + + + Task times cpu: 60.1s wall: 60.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.530 + Becke 1988 Exchange Functional 0.470 + Lee-Yang-Parr Correlation Functional 0.730 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1481.5 + Time prior to 1st pass: 1481.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.5476670331 -6.31D+03 1.28D-02 1.90D-01 1484.1 + 4.69D-03 1.82D-01 + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6314.5618342200 -1.42D-02 1.84D-03 1.29D-03 1486.7 + 2.33D-03 7.95D-04 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6314.5623962568 -5.62D-04 6.42D-04 8.61D-05 1489.3 + 4.19D-04 8.67D-05 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6314.5624395043 -4.32D-05 1.24D-04 1.19D-06 1491.8 + 2.20D-04 1.51D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6314.5624417586 -2.25D-06 1.58D-05 1.03D-08 1494.2 + 3.77D-05 4.12D-08 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6314.5624418028 -4.41D-08 9.17D-07 1.39D-10 1496.7 + 1.19D-06 5.47D-11 + + + Total DFT energy = -6314.562441802775 + One electron energy = -8692.328861812503 + Coulomb energy = 2543.243817527776 + Exchange-Corr. energy = -165.477397518048 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000672347 + + Total iterative time = 15.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.010418D+01 Symmetry=ag + MO Center= 1.5D-31, -1.1D-31, 1.3D-32, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959567 5 Sb dyy 22 -0.702479 5 Sb dxx + 27 -0.257088 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.614542D+00 Symmetry=ag + MO Center= 8.5D-12, 8.5D-12, 8.5D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193183 5 Sb s 3 0.698729 5 Sb s + 2 -0.262626 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.095646D+00 Symmetry=b1u + MO Center= -1.4D-22, -1.4D-22, -8.4D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170645 5 Sb pz 12 -0.692186 5 Sb pz + 9 -0.202581 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.095645D+00 Symmetry=b3u + MO Center= -8.4D-12, -1.4D-22, -1.4D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170645 5 Sb px 10 -0.692186 5 Sb px + 7 -0.202581 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.095644D+00 Symmetry=b2u + MO Center= -1.4D-22, -8.4D-12, -1.4D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170645 5 Sb py 11 -0.692186 5 Sb py + 8 -0.202581 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.520198D+00 Symmetry=ag + MO Center= -1.3D-27, -7.9D-28, 2.1D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025578 5 Sb dzz 28 -0.750732 5 Sb dxx + 27 -0.376946 5 Sb dzz 22 0.275928 5 Sb dxx + 31 -0.274845 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.520198D+00 Symmetry=b2g + MO Center= -5.5D-24, 2.5D-35, -5.3D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838994 5 Sb dxz 24 -0.675913 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.520197D+00 Symmetry=b3g + MO Center= 2.6D-35, -5.5D-24, -5.3D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838994 5 Sb dyz 26 -0.675913 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.520195D+00 Symmetry=b1g + MO Center= -5.3D-24, -5.3D-24, 2.6D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838994 5 Sb dxy 23 -0.675913 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.520195D+00 Symmetry=ag + MO Center= 1.1D-27, -3.4D-27, 4.7D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025553 5 Sb dyy 28 -0.750800 5 Sb dxx + 25 -0.376937 5 Sb dyy 22 0.275953 5 Sb dxx + 33 -0.274754 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.863361D-01 Symmetry=ag + MO Center= -4.0D-11, -4.0D-11, -4.2D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.665848 5 Sb s 4 0.470026 5 Sb s + 6 0.444900 5 Sb s 3 0.231081 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.707019D-01 Symmetry=b1u + MO Center= -2.0D-21, -2.0D-21, 4.2D-11, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.892620 5 Sb pz 15 -0.446114 5 Sb pz + 21 -0.247126 5 Sb pz 12 0.201046 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.706876D-01 Symmetry=b3u + MO Center= 4.1D-11, -1.9D-21, -1.9D-21, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.892674 5 Sb px 13 -0.446132 5 Sb px + 19 -0.247065 5 Sb px 10 0.201054 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.706732D-01 Symmetry=b2u + MO Center= -1.9D-21, 4.1D-11, -1.9D-21, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.892728 5 Sb py 14 -0.446150 5 Sb py + 20 -0.247004 5 Sb py 11 0.201061 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.352972D-01 Symmetry=ag + MO Center= 4.0D-10, 4.0D-10, -1.2D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.066898 5 Sb s 5 -1.905260 5 Sb s + 34 -1.265394 5 Sb dxx 37 -1.265511 5 Sb dyy + 39 -1.265278 5 Sb dzz 28 -0.496267 5 Sb dxx + 31 -0.496229 5 Sb dyy 33 -0.496305 5 Sb dzz + 4 -0.410096 5 Sb s 3 -0.345461 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.717619D-01 Symmetry=b1u + MO Center= 2.2D-21, 2.2D-21, 1.2D-10, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.348084 5 Sb pz 18 1.194438 5 Sb pz + 15 -0.402558 5 Sb pz 12 0.173888 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.718084D-01 Symmetry=b3u + MO Center= -4.0D-10, -6.8D-21, -6.8D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.348095 5 Sb px 16 1.194398 5 Sb px + 13 -0.402538 5 Sb px 10 0.173879 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.718550D-01 Symmetry=b2u + MO Center= -6.8D-21, -4.0D-10, -6.8D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.348106 5 Sb py 17 1.194357 5 Sb py + 14 -0.402517 5 Sb py 11 0.173869 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.789704D-01 Symmetry=ag + MO Center= 7.9D-27, 6.0D-27, 8.4D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007352 5 Sb dzz 34 -0.737227 5 Sb dxx + 33 -0.325958 5 Sb dzz 37 -0.269692 5 Sb dyy + 28 0.238737 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.789728D-01 Symmetry=b2g + MO Center= 3.3D-36, 2.7D-36, 1.4D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806097 5 Sb dxz 30 -0.584608 5 Sb dxz + 24 0.196162 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.789844D-01 Symmetry=b3g + MO Center= 2.7D-36, 3.3D-36, -1.4D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806097 5 Sb dyz 32 -0.584607 5 Sb dyz + 26 0.196162 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.789961D-01 Symmetry=b1g + MO Center= -2.0D-36, 1.3D-35, 2.7D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806097 5 Sb dxy 29 -0.584606 5 Sb dxy + 23 0.196162 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.789984D-01 Symmetry=ag + MO Center= 6.3D-28, 3.8D-26, 1.0D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007088 5 Sb dyy 34 -0.737446 5 Sb dxx + 31 -0.326086 5 Sb dyy 39 -0.270075 5 Sb dzz + 28 0.238593 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.138308D-01 Symmetry=ag + MO Center= -2.1D-25, 5.5D-25, -1.4D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.766889 5 Sb s 34 -2.610255 5 Sb dxx + 37 -2.610268 5 Sb dyy 39 -2.610241 5 Sb dzz + 28 -1.080523 5 Sb dxx 31 -1.080519 5 Sb dyy + 33 -1.080528 5 Sb dzz 5 0.822550 5 Sb s + 4 -0.576016 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.010125D+01 Symmetry=ag + MO Center= -3.1D-31, -7.4D-30, 1.5D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959582 5 Sb dyy 22 -0.702492 5 Sb dxx + 27 -0.257091 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.603937D+00 Symmetry=ag + MO Center= 8.3D-12, 8.3D-12, 8.3D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.183243 5 Sb s 3 0.697811 5 Sb s + 2 -0.262455 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.083396D+00 Symmetry=b1u + MO Center= -1.5D-22, -1.5D-22, -8.0D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170942 5 Sb pz 12 -0.692358 5 Sb pz + 9 -0.202637 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.083394D+00 Symmetry=b3u + MO Center= -8.0D-12, -1.4D-22, -1.5D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170942 5 Sb px 10 -0.692358 5 Sb px + 7 -0.202637 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.083392D+00 Symmetry=b2u + MO Center= -1.4D-22, -8.0D-12, -1.5D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170942 5 Sb py 11 -0.692359 5 Sb py + 8 -0.202637 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.508352D+00 Symmetry=ag + MO Center= -3.6D-27, -8.7D-28, 2.7D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029058 5 Sb dzz 28 -0.753285 5 Sb dxx + 27 -0.378079 5 Sb dzz 22 0.276759 5 Sb dxx + 31 -0.275773 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.508351D+00 Symmetry=b2g + MO Center= -2.7D-23, 1.3D-34, -2.7D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845237 5 Sb dxz 24 -0.677946 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.508350D+00 Symmetry=b3g + MO Center= 1.3D-34, -2.7D-23, -2.7D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845238 5 Sb dyz 26 -0.677946 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.508348D+00 Symmetry=b1g + MO Center= -2.7D-23, -2.7D-23, 1.3D-34, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.845238 5 Sb dxy 23 -0.677946 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.508348D+00 Symmetry=ag + MO Center= 2.2D-27, -3.6D-27, 7.0D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029037 5 Sb dyy 28 -0.753345 5 Sb dxx + 25 -0.378071 5 Sb dyy 22 0.276781 5 Sb dxx + 33 -0.275692 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.499398D-01 Symmetry=ag + MO Center= 1.9D-10, 1.9D-10, 1.9D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.636715 5 Sb s 4 0.522884 5 Sb s + 6 0.523777 5 Sb s 3 0.233831 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-6.126263D-02 Symmetry=b1u + MO Center= 2.4D-21, 2.4D-21, -1.7D-10, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.674951 5 Sb pz 21 -0.474272 5 Sb pz + 15 -0.369863 5 Sb pz 12 0.167866 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-6.123954D-02 Symmetry=b3u + MO Center= -1.7D-10, 2.4D-21, 2.4D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.675039 5 Sb px 19 -0.474186 5 Sb px + 13 -0.369894 5 Sb px 10 0.167880 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-6.121645D-02 Symmetry=b2u + MO Center= 2.4D-21, -1.7D-10, 2.4D-21, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.675128 5 Sb py 20 -0.474100 5 Sb py + 14 -0.369925 5 Sb py 11 0.167893 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.543104D-01 Symmetry=ag + MO Center= 1.6D-09, 1.6D-09, 1.5D-09, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.198809 5 Sb s 5 -1.880991 5 Sb s + 34 -1.327513 5 Sb dxx 37 -1.327587 5 Sb dyy + 39 -1.327440 5 Sb dzz 28 -0.530866 5 Sb dxx + 31 -0.530843 5 Sb dyy 33 -0.530888 5 Sb dzz + 4 -0.444150 5 Sb s 3 -0.347678 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.047432D-01 Symmetry=b1u + MO Center= -1.0D-21, -1.0D-21, -1.5D-09, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.329620 5 Sb pz 21 1.285873 5 Sb pz + 15 -0.472835 5 Sb pz 12 0.205653 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.047855D-01 Symmetry=b3u + MO Center= -1.6D-09, -1.0D-21, -1.1D-21, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.329575 5 Sb px 19 1.285904 5 Sb px + 13 -0.472811 5 Sb px 10 0.205642 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.048278D-01 Symmetry=b2u + MO Center= -1.0D-21, -1.6D-09, -1.1D-21, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.329531 5 Sb py 20 1.285936 5 Sb py + 14 -0.472786 5 Sb py 11 0.205631 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.531190D-01 Symmetry=ag + MO Center= 8.0D-27, 1.0D-26, 6.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007480 5 Sb dzz 34 -0.737363 5 Sb dxx + 33 -0.314815 5 Sb dzz 37 -0.269791 5 Sb dyy + 28 0.230547 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.531214D-01 Symmetry=b2g + MO Center= -2.7D-36, -7.7D-38, 6.8D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806381 5 Sb dxz 30 -0.564596 5 Sb dxz + 24 0.188756 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.531335D-01 Symmetry=b3g + MO Center= 8.5D-40, 7.6D-37, 4.1D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806381 5 Sb dyz 32 -0.564595 5 Sb dyz + 26 0.188755 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.531456D-01 Symmetry=b1g + MO Center= 6.6D-37, 2.7D-36, -7.6D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806381 5 Sb dxy 29 -0.564594 5 Sb dxy + 23 0.188755 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.531480D-01 Symmetry=ag + MO Center= -2.9D-27, 2.7D-26, 1.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007277 5 Sb dyy 34 -0.737541 5 Sb dxx + 31 -0.314909 5 Sb dyy 39 -0.270062 5 Sb dzz + 28 0.230443 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.418958D-01 Symmetry=ag + MO Center= -4.1D-24, 9.2D-26, -4.2D-24, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.649525 5 Sb s 34 -2.583710 5 Sb dxx + 37 -2.583726 5 Sb dyy 39 -2.583695 5 Sb dzz + 28 -1.075774 5 Sb dxx 31 -1.075769 5 Sb dyy + 33 -1.075779 5 Sb dzz 5 0.862450 5 Sb s + 4 -0.584629 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.985 0.985 0.985 1.000 0.985 0.985 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.985 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.857176 -15.229948 -5.627228 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.856717 -15.229586 -5.627131 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.857635 -15.230311 -5.627325 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.53 + Becke 1988 Exchange Functional 0.47 + Lee-Yang-Parr Correlation Functional 0.73 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.450 -0.061 10.576 + 2 2 24 26 b3g -0.450 -0.061 10.577 + 3 2 24 27 b2g -0.450 -0.061 10.578 + 4 1 27 28 b2g -0.271 0.135 11.047 + 5 1 26 28 b3g -0.271 0.135 11.047 + 6 1 25 28 b1g -0.271 0.135 11.048 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.95E-01 0.10+100 9.8 + 2 12 0 0.25E-01 0.32E-01 10.7 + 3 18 0 0.27E-02 0.13E-02 10.7 + 4 24 3 0.17E-03 0.32E-05 10.9 + 5 27 6 0.15E-04 0.10E-07 8.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6314.562441802775 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.244201368 a.u. 6.6451 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X -0.00008 Y -0.00004 Z 0.60587 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05976 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.20650 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05533 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.18517 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.18517 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.93389 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.09590 + ---------------------------------------------------------------------------- + Root 2 b3g 0.244218785 a.u. 6.6455 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X -0.60591 Y 0.00008 Z -0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05977 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.18516 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.15121 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.15116 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.18517 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93388 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.09590 + ---------------------------------------------------------------------------- + Root 3 b2g 0.244236198 a.u. 6.6460 eV + = 3.7509 + ---------------------------------------------------------------------------- + Transition Moments X 0.00008 Y 0.60595 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05979 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.18516 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.18517 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05535 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.20655 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93387 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.09589 + ---------------------------------------------------------------------------- + Root 4 b2g 0.290084914 a.u. 7.8936 eV + = 3.7571 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.96085 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17854 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99681 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.05053 + ---------------------------------------------------------------------------- + Root 5 b3g 0.290100386 a.u. 7.8940 eV + = 3.7571 + ---------------------------------------------------------------------------- + Transition Moments X 0.96112 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17865 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99681 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.05039 + ---------------------------------------------------------------------------- + Root 6 b1g 0.290115862 a.u. 7.8945 eV + = 3.7571 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y -0.00001 Z -0.96138 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17876 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99682 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.05026 + + Target root = 1 + Target symmetry = none + Ground state energy = -6314.562441802775 + Excitation energy = 0.244201367634 + Excited state energy = -6314.318240435141 + + + Task times cpu: 68.3s wall: 68.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1549.7 + Time prior to 1st pass: 1549.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.2539591578 -6.32D+03 1.70D-02 6.25D-01 1552.1 + 7.19D-03 6.19D-01 + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.2711200936 -1.72D-02 5.00D-03 2.73D-03 1554.6 + 3.98D-03 1.83D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 25 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.2725137990 -1.39D-03 1.59D-03 6.96D-04 1557.1 + 1.10D-03 5.87D-04 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.2728684228 -3.55D-04 7.09D-05 4.95D-07 1559.6 + 2.28D-05 2.60D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.2728688379 -4.15D-07 2.30D-06 2.97D-09 1562.3 + 1.03D-05 4.48D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.2728688416 -3.68D-09 2.86D-07 2.65D-11 1564.9 + 1.59D-07 1.52D-11 + + + Total DFT energy = -6315.272868841601 + One electron energy = -8692.370697795899 + Coulomb energy = 2543.270531209734 + Exchange-Corr. energy = -166.172702255435 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000672454 + + Total iterative time = 15.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.959386D+01 Symmetry=ag + MO Center= -5.1D-30, 7.2D-30, -2.3D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959083 5 Sb dyy 22 -0.702129 5 Sb dxx + 27 -0.256954 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.281898D+00 Symmetry=ag + MO Center= 1.6D-11, 1.6D-11, 1.6D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.197987 5 Sb s 3 0.697315 5 Sb s + 2 -0.264599 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.832104D+00 Symmetry=b1u + MO Center= -5.0D-22, -5.0D-22, -1.6D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170585 5 Sb pz 12 -0.693645 5 Sb pz + 9 -0.203200 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.832102D+00 Symmetry=b3u + MO Center= -1.6D-11, -5.0D-22, -5.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170586 5 Sb px 10 -0.693645 5 Sb px + 7 -0.203200 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.832101D+00 Symmetry=b2u + MO Center= -5.0D-22, -1.6D-11, -5.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170586 5 Sb py 11 -0.693645 5 Sb py + 8 -0.203200 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.390168D+00 Symmetry=ag + MO Center= -5.8D-27, -2.4D-27, 9.2D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025163 5 Sb dzz 28 -0.750374 5 Sb dxx + 27 -0.377950 5 Sb dzz 22 0.276643 5 Sb dxx + 31 -0.274788 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.390168D+00 Symmetry=b2g + MO Center= -2.6D-23, 2.3D-34, -2.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838221 5 Sb dxz 24 -0.677702 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.390167D+00 Symmetry=b3g + MO Center= 2.3D-34, -2.6D-23, -2.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838221 5 Sb dyz 26 -0.677702 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.390165D+00 Symmetry=b1g + MO Center= -2.6D-23, -2.6D-23, 2.3D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838222 5 Sb dxy 23 -0.677702 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.390165D+00 Symmetry=ag + MO Center= 6.8D-27, -7.9D-27, 1.8D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025107 5 Sb dyy 28 -0.750527 5 Sb dxx + 25 -0.377929 5 Sb dyy 22 0.276699 5 Sb dxx + 33 -0.274580 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.098735D-01 Symmetry=ag + MO Center= -1.1D-10, -1.1D-10, -1.1D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677292 5 Sb s 4 0.509347 5 Sb s + 6 0.419849 5 Sb s 3 0.238551 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.283482D-01 Symmetry=b1u + MO Center= -1.2D-20, -1.2D-20, 1.1D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.893374 5 Sb pz 15 -0.446213 5 Sb pz + 21 -0.246272 5 Sb pz 12 0.201563 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.283327D-01 Symmetry=b3u + MO Center= 1.1D-10, -1.1D-20, -1.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.893430 5 Sb px 13 -0.446232 5 Sb px + 19 -0.246209 5 Sb px 10 0.201571 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.283172D-01 Symmetry=b2u + MO Center= -1.1D-20, 1.1D-10, -1.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.893485 5 Sb py 14 -0.446250 5 Sb py + 20 -0.246146 5 Sb py 11 0.201579 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.468325D-02 Symmetry=ag + MO Center= 4.8D-10, 4.8D-10, -3.1D-10, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.937994 5 Sb s 5 -1.908946 5 Sb s + 34 -1.205530 5 Sb dxx 37 -1.205660 5 Sb dyy + 39 -1.205400 5 Sb dzz 28 -0.479138 5 Sb dxx + 31 -0.479096 5 Sb dyy 33 -0.479180 5 Sb dzz + 4 -0.405796 5 Sb s 3 -0.344327 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.314359D-01 Symmetry=b1u + MO Center= 1.2D-20, 1.2D-20, 3.1D-10, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.348240 5 Sb pz 18 1.193869 5 Sb pz + 15 -0.402441 5 Sb pz 12 0.174284 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.314837D-01 Symmetry=b3u + MO Center= -4.8D-10, -1.7D-20, -1.7D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.348251 5 Sb px 16 1.193827 5 Sb px + 13 -0.402420 5 Sb px 10 0.174274 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.315315D-01 Symmetry=b2u + MO Center= -1.7D-20, -4.8D-10, -1.7D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.348263 5 Sb py 17 1.193785 5 Sb py + 14 -0.402399 5 Sb py 11 0.174265 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.241216D-01 Symmetry=ag + MO Center= 4.1D-26, 7.5D-27, -4.4D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007331 5 Sb dzz 34 -0.737202 5 Sb dxx + 33 -0.327234 5 Sb dzz 37 -0.269674 5 Sb dyy + 28 0.239676 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.241239D-01 Symmetry=b2g + MO Center= 2.9D-35, 1.0D-35, 3.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806049 5 Sb dxz 30 -0.586900 5 Sb dxz + 24 0.197571 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.241357D-01 Symmetry=b3g + MO Center= -2.3D-38, 3.5D-35, 1.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806049 5 Sb dyz 32 -0.586899 5 Sb dyz + 26 0.197571 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.241475D-01 Symmetry=b1g + MO Center= 1.6D-34, 3.4D-35, -1.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806049 5 Sb dxy 29 -0.586899 5 Sb dxy + 23 0.197570 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.241498D-01 Symmetry=ag + MO Center= -4.4D-27, -8.6D-27, -1.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007055 5 Sb dyy 34 -0.737431 5 Sb dxx + 31 -0.327368 5 Sb dyy 39 -0.270079 5 Sb dzz + 28 0.239525 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.385364D-01 Symmetry=ag + MO Center= -8.0D-25, -2.5D-24, 6.7D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.847429 5 Sb s 34 -2.618457 5 Sb dxx + 37 -2.618470 5 Sb dyy 39 -2.618443 5 Sb dzz + 28 -1.032871 5 Sb dxx 31 -1.032867 5 Sb dyy + 33 -1.032876 5 Sb dzz 5 0.721958 5 Sb s + 4 -0.485717 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.959128D+01 Symmetry=ag + MO Center= 4.5D-31, -9.4D-31, 2.3D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959099 5 Sb dyy 22 -0.702140 5 Sb dxx + 27 -0.256959 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.274577D+00 Symmetry=ag + MO Center= 1.5D-09, 1.5D-09, 1.5D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191257 5 Sb s 3 0.696690 5 Sb s + 2 -0.264527 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.824004D+00 Symmetry=b1u + MO Center= -4.5D-18, -4.5D-18, -1.5D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171135 5 Sb pz 12 -0.693881 5 Sb pz + 9 -0.203265 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.824002D+00 Symmetry=b3u + MO Center= -1.5D-09, -4.5D-18, -4.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171135 5 Sb px 10 -0.693881 5 Sb px + 7 -0.203265 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.824000D+00 Symmetry=b2u + MO Center= -4.5D-18, -1.5D-09, -4.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171135 5 Sb py 11 -0.693881 5 Sb py + 8 -0.203265 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.380010D+00 Symmetry=ag + MO Center= -8.8D-23, -3.2D-23, 1.2D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027692 5 Sb dzz 28 -0.752245 5 Sb dxx + 27 -0.378763 5 Sb dzz 22 0.277245 5 Sb dxx + 31 -0.275448 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.380010D+00 Symmetry=b2g + MO Center= -5.1D-19, 4.5D-28, -5.1D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842767 5 Sb dxz 24 -0.679165 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.380008D+00 Symmetry=b3g + MO Center= 4.5D-28, -5.1D-19, -5.1D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842767 5 Sb dyz 26 -0.679165 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.380006D+00 Symmetry=b1g + MO Center= -5.1D-19, -5.1D-19, 4.5D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842768 5 Sb dxy 23 -0.679165 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.380006D+00 Symmetry=ag + MO Center= 8.1D-23, -1.1D-22, 3.0D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027648 5 Sb dyy 28 -0.752369 5 Sb dxx + 25 -0.378747 5 Sb dyy 22 0.277291 5 Sb dxx + 33 -0.275279 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.277989D-01 Symmetry=ag + MO Center= 2.5D-10, 2.5D-10, 2.5D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648198 5 Sb s 4 0.552770 5 Sb s + 6 0.501018 5 Sb s 3 0.240105 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.187977D-01 Symmetry=b1u + MO Center= 2.1D-19, 2.1D-19, -2.6D-10, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.779205 5 Sb pz 15 -0.406118 5 Sb pz + 21 -0.369829 5 Sb pz 12 0.183998 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.187775D-01 Symmetry=b3u + MO Center= -2.6D-10, 2.1D-19, 2.1D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.779281 5 Sb px 13 -0.406144 5 Sb px + 19 -0.369751 5 Sb px 10 0.184009 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.187574D-01 Symmetry=b2u + MO Center= 2.1D-19, -2.6D-10, 2.1D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.779357 5 Sb py 14 -0.406170 5 Sb py + 20 -0.369672 5 Sb py 11 0.184020 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.128526D-01 Symmetry=ag + MO Center= 2.3D-09, 2.3D-09, 2.1D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.049924 5 Sb s 5 -1.887322 5 Sb s + 34 -1.258648 5 Sb dxx 37 -1.258739 5 Sb dyy + 39 -1.258558 5 Sb dzz 28 -0.512963 5 Sb dxx + 31 -0.512935 5 Sb dyy 33 -0.512992 5 Sb dzz + 4 -0.444379 5 Sb s 3 -0.347579 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.539575D-01 Symmetry=b1u + MO Center= -4.5D-20, -4.5D-20, -2.2D-09, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.319706 5 Sb pz 18 1.271327 5 Sb pz + 15 -0.441416 5 Sb pz 12 0.191842 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.540028D-01 Symmetry=b3u + MO Center= -2.3D-09, -4.6D-20, -4.6D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.319728 5 Sb px 16 1.271280 5 Sb px + 13 -0.441391 5 Sb px 10 0.191831 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.540482D-01 Symmetry=b2u + MO Center= -4.6D-20, -2.3D-09, -4.6D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.319751 5 Sb py 17 1.271234 5 Sb py + 14 -0.441367 5 Sb py 11 0.191819 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.831985D-01 Symmetry=ag + MO Center= 6.1D-26, 1.7D-26, -5.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007443 5 Sb dzz 34 -0.737317 5 Sb dxx + 33 -0.319200 5 Sb dzz 37 -0.269758 5 Sb dyy + 28 0.233769 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.832009D-01 Symmetry=b2g + MO Center= 3.7D-34, 1.8D-36, 1.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806293 5 Sb dxz 30 -0.572471 5 Sb dxz + 24 0.192222 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.832132D-01 Symmetry=b3g + MO Center= 1.9D-36, 1.6D-34, 8.5D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806293 5 Sb dyz 32 -0.572470 5 Sb dyz + 26 0.192221 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.832255D-01 Symmetry=b1g + MO Center= -1.5D-35, -1.0D-34, -1.9D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806293 5 Sb dxy 29 -0.572469 5 Sb dxy + 23 0.192221 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.832279D-01 Symmetry=ag + MO Center= -3.0D-26, 6.1D-26, -2.1D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007215 5 Sb dyy 34 -0.737515 5 Sb dxx + 31 -0.319307 5 Sb dyy 39 -0.270068 5 Sb dzz + 28 0.233651 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.683470D-01 Symmetry=ag + MO Center= 7.8D-24, 2.9D-24, 1.3D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.751077 5 Sb s 34 -2.596076 5 Sb dxx + 37 -2.596092 5 Sb dyy 39 -2.596060 5 Sb dzz + 28 -1.024020 5 Sb dxx 31 -1.024014 5 Sb dyy + 33 -1.024025 5 Sb dzz 5 0.749185 5 Sb s + 4 -0.484287 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.996 0.996 0.996 1.000 0.996 0.996 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.777910 -15.178964 -5.598946 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.777441 -15.178589 -5.598851 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.778379 -15.179339 -5.599040 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.428 -0.119 8.408 + 2 2 24 26 b3g -0.428 -0.119 8.409 + 3 2 24 27 b2g -0.428 -0.119 8.409 + 4 1 27 28 b2g -0.228 0.095 8.789 + 5 1 26 28 b3g -0.228 0.095 8.790 + 6 1 25 28 b1g -0.228 0.095 8.790 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.97E-01 0.10+100 10.5 + 2 12 0 0.13E-01 0.19E-01 11.5 + 3 18 3 0.51E-03 0.33E-03 11.4 + 4 21 6 0.39E-04 0.14E-06 9.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.272868841601 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.259773148 a.u. 7.0688 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00010 Y 0.00005 Z -0.59327 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06095 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05113 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.08012 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.21390 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05731 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19181 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19181 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93159 + ---------------------------------------------------------------------------- + Root 2 b3g 0.259789698 a.u. 7.0692 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.59353 Y -0.00010 Z 0.00010 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06101 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05113 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.19179 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.08053 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.15663 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.15658 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.19181 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.93155 + ---------------------------------------------------------------------------- + Root 3 b2g 0.259806240 a.u. 7.0697 eV + = 3.7506 + ---------------------------------------------------------------------------- + Transition Moments X 0.00010 Y 0.59380 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06107 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05112 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19179 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19180 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.08093 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05733 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.21396 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93151 + ---------------------------------------------------------------------------- + Root 4 b2g 0.279132520 a.u. 7.5956 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.94385 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16578 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99598 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.08403 + ---------------------------------------------------------------------------- + Root 5 b3g 0.279147958 a.u. 7.5960 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.94426 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16593 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99602 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.08367 + ---------------------------------------------------------------------------- + Root 6 b1g 0.279163405 a.u. 7.5964 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z 0.94466 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16608 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99605 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.08331 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.272868841601 + Excitation energy = 0.259773148100 + Excited state energy = -6315.013095693501 + + + Task times cpu: 60.2s wall: 60.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1986 Correlation Functional 0.810 non-local + VWN I RPA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1609.9 + Time prior to 1st pass: 1609.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.5592713187 -6.32D+03 1.77D-02 5.61D-01 1612.6 + 7.69D-03 5.54D-01 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6316.5782227407 -1.90D-02 4.64D-03 2.92D-03 1615.2 + 3.77D-03 2.00D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6316.5796257524 -1.40D-03 1.45D-03 6.35D-04 1617.8 + 1.04D-03 5.62D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6316.5799255993 -3.00D-04 6.19D-05 3.36D-07 1620.3 + 2.67D-05 2.28D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6316.5799259111 -3.12D-07 3.17D-06 3.57D-09 1622.8 + 9.70D-06 5.65D-09 + + + Total DFT energy = -6316.579925911067 + One electron energy = -8692.794765467574 + Coulomb energy = 2543.708865312787 + Exchange-Corr. energy = -167.494025756281 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000666673 + + Total iterative time = 12.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.961849D+01 Symmetry=ag + MO Center= -4.7D-28, 6.3D-28, -1.5D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959107 5 Sb dyy 22 -0.702146 5 Sb dxx + 27 -0.256961 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.308992D+00 Symmetry=ag + MO Center= 2.1D-09, 2.1D-09, 2.1D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196874 5 Sb s 3 0.697205 5 Sb s + 2 -0.264448 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.858219D+00 Symmetry=b1u + MO Center= -6.8D-18, -6.8D-18, -2.1D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170676 5 Sb pz 12 -0.693530 5 Sb pz + 9 -0.203148 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.858218D+00 Symmetry=b3u + MO Center= -2.1D-09, -6.8D-18, -6.8D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170676 5 Sb px 10 -0.693530 5 Sb px + 7 -0.203148 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.858216D+00 Symmetry=b2u + MO Center= -6.8D-18, -2.1D-09, -6.8D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170676 5 Sb py 11 -0.693531 5 Sb py + 8 -0.203148 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.415112D+00 Symmetry=ag + MO Center= -4.7D-23, -1.7D-23, 6.8D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025172 5 Sb dzz 28 -0.750388 5 Sb dxx + 27 -0.377896 5 Sb dzz 22 0.276606 5 Sb dxx + 31 -0.274783 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.415112D+00 Symmetry=b2g + MO Center= -2.6D-19, 2.3D-28, -2.4D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838241 5 Sb dxz 24 -0.677607 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.415111D+00 Symmetry=b3g + MO Center= 2.3D-28, -2.6D-19, -2.4D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838241 5 Sb dyz 26 -0.677607 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.415109D+00 Symmetry=b1g + MO Center= -2.4D-19, -2.4D-19, 2.4D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838242 5 Sb dxy 23 -0.677608 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.415109D+00 Symmetry=ag + MO Center= 4.3D-23, -5.9D-23, 1.7D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025120 5 Sb dyy 28 -0.750530 5 Sb dxx + 25 -0.377877 5 Sb dyy 22 0.276658 5 Sb dxx + 33 -0.274591 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.353070D-01 Symmetry=ag + MO Center= -3.5D-10, -3.5D-10, -3.5D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.676835 5 Sb s 4 0.509216 5 Sb s + 6 0.404100 5 Sb s 3 0.238461 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.539580D-01 Symmetry=b1u + MO Center= 1.1D-19, 1.1D-19, 3.4D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.902417 5 Sb pz 15 -0.449122 5 Sb pz + 21 -0.236024 5 Sb pz 12 0.202763 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.539427D-01 Symmetry=b3u + MO Center= 3.4D-10, 7.9D-20, 8.8D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.902470 5 Sb px 13 -0.449140 5 Sb px + 19 -0.235963 5 Sb px 10 0.202771 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.539274D-01 Symmetry=b2u + MO Center= 7.9D-20, 3.4D-10, 8.8D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.902524 5 Sb py 14 -0.449158 5 Sb py + 20 -0.235902 5 Sb py 11 0.202779 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.569681D-02 Symmetry=ag + MO Center= -6.0D-10, -5.9D-10, -1.2D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.893419 5 Sb s 5 -1.917899 5 Sb s + 34 -1.185058 5 Sb dxx 37 -1.185198 5 Sb dyy + 39 -1.184918 5 Sb dzz 28 -0.466859 5 Sb dxx + 31 -0.466814 5 Sb dyy 33 -0.466904 5 Sb dzz + 4 -0.393484 5 Sb s 3 -0.343656 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.158297D-01 Symmetry=b1u + MO Center= 2.6D-20, 2.6D-20, 1.2D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.350071 5 Sb pz 18 1.187048 5 Sb pz + 15 -0.398944 5 Sb pz 12 0.172658 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.158783D-01 Symmetry=b3u + MO Center= 5.9D-10, -5.7D-21, -8.7D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.350082 5 Sb px 16 1.187007 5 Sb px + 13 -0.398924 5 Sb px 10 0.172649 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.159269D-01 Symmetry=b2u + MO Center= -5.8D-21, 5.9D-10, -8.7D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.350093 5 Sb py 17 1.186967 5 Sb py + 14 -0.398903 5 Sb py 11 0.172640 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.970755D-01 Symmetry=ag + MO Center= 7.2D-27, -1.5D-26, -1.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007337 5 Sb dzz 34 -0.737200 5 Sb dxx + 33 -0.327200 5 Sb dzz 37 -0.269663 5 Sb dyy + 28 0.239656 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.970779D-01 Symmetry=b2g + MO Center= -3.2D-34, -7.4D-37, -9.8D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806050 5 Sb dxz 30 -0.586844 5 Sb dxz + 24 0.197523 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.970896D-01 Symmetry=b3g + MO Center= 3.1D-35, -2.8D-34, -2.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806051 5 Sb dyz 32 -0.586843 5 Sb dyz + 26 0.197523 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.971014D-01 Symmetry=b1g + MO Center= -3.3D-34, -2.6D-34, -6.8D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806051 5 Sb dxy 29 -0.586842 5 Sb dxy + 23 0.197522 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.971037D-01 Symmetry=ag + MO Center= -3.9D-26, 4.9D-26, -7.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007051 5 Sb dyy 34 -0.737434 5 Sb dxx + 31 -0.327338 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.239499 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.171993D-01 Symmetry=ag + MO Center= 2.5D-24, 1.7D-24, 4.0D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.881304 5 Sb s 34 -2.625623 5 Sb dxx + 37 -2.625636 5 Sb dyy 39 -2.625610 5 Sb dzz + 28 -1.032714 5 Sb dxx 31 -1.032710 5 Sb dyy + 33 -1.032719 5 Sb dzz 5 0.707055 5 Sb s + 4 -0.481240 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.961596D+01 Symmetry=ag + MO Center= -4.4D-28, 6.1D-28, -5.9D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959123 5 Sb dyy 22 -0.702158 5 Sb dxx + 27 -0.256966 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.301801D+00 Symmetry=ag + MO Center= 1.2D-27, 1.2D-27, -2.7D-17, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189962 5 Sb s 3 0.696611 5 Sb s + 2 -0.264391 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.850109D+00 Symmetry=b1u + MO Center= -4.0D-22, -4.0D-22, 1.4D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171371 5 Sb pz 12 -0.693832 5 Sb pz + 9 -0.203231 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.850107D+00 Symmetry=b3u + MO Center= 1.4D-12, -4.0D-22, -4.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171371 5 Sb px 10 -0.693832 5 Sb px + 7 -0.203231 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.850105D+00 Symmetry=b2u + MO Center= -4.0D-22, 1.4D-12, -4.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171371 5 Sb py 11 -0.693832 5 Sb py + 8 -0.203231 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.404206D+00 Symmetry=ag + MO Center= -5.6D-26, -2.1D-26, -7.3D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028042 5 Sb dzz 28 -0.752510 5 Sb dxx + 27 -0.378824 5 Sb dzz 22 0.277293 5 Sb dxx + 31 -0.275532 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.404206D+00 Symmetry=b2g + MO Center= -1.4D-16, 7.8D-34, -3.4D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843399 5 Sb dxz 24 -0.679275 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.404204D+00 Symmetry=b3g + MO Center= 7.8D-34, -1.4D-16, -3.4D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843400 5 Sb dyz 26 -0.679275 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.404202D+00 Symmetry=b1g + MO Center= -3.4D-22, -3.4D-22, 1.5D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843400 5 Sb dxy 23 -0.679275 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.404202D+00 Symmetry=ag + MO Center= 4.9D-26, -6.8D-26, -5.2D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028003 5 Sb dyy 28 -0.752619 5 Sb dxx + 25 -0.378809 5 Sb dyy 22 0.277333 5 Sb dxx + 33 -0.275384 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.434704D-01 Symmetry=ag + MO Center= -4.0D-27, -4.0D-27, 1.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.655311 5 Sb s 4 0.558114 5 Sb s + 6 0.481728 5 Sb s 3 0.241840 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.321220D-01 Symmetry=b1u + MO Center= -3.8D-22, -3.8D-22, -3.1D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.796432 5 Sb pz 15 -0.411725 5 Sb pz + 21 -0.351838 5 Sb pz 12 0.186342 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.321019D-01 Symmetry=b3u + MO Center= -3.2D-13, -3.8D-22, -3.8D-22, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.796505 5 Sb px 13 -0.411751 5 Sb px + 19 -0.351760 5 Sb px 10 0.186353 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.320818D-01 Symmetry=b2u + MO Center= -3.8D-22, -3.2D-13, -3.8D-22, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.796579 5 Sb py 14 -0.411776 5 Sb py + 20 -0.351683 5 Sb py 11 0.186364 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.045380D-01 Symmetry=ag + MO Center= -2.8D-27, 1.8D-27, 6.4D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.020463 5 Sb s 5 -1.888291 5 Sb s + 34 -1.244427 5 Sb dxx 37 -1.244523 5 Sb dyy + 39 -1.244331 5 Sb dzz 28 -0.507515 5 Sb dxx + 31 -0.507485 5 Sb dyy 33 -0.507545 5 Sb dzz + 4 -0.439539 5 Sb s 3 -0.346591 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.452119D-01 Symmetry=b1u + MO Center= 6.3D-23, 6.3D-23, -3.0D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.324616 5 Sb pz 18 1.260605 5 Sb pz + 15 -0.435573 5 Sb pz 12 0.189121 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.452583D-01 Symmetry=b3u + MO Center= -2.9D-13, 6.2D-23, 6.1D-23, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.324637 5 Sb px 16 1.260559 5 Sb px + 13 -0.435549 5 Sb px 10 0.189110 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.453047D-01 Symmetry=b2u + MO Center= 6.2D-23, -2.9D-13, 6.1D-23, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.324657 5 Sb py 17 1.260512 5 Sb py + 14 -0.435525 5 Sb py 11 0.189099 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.693767D-01 Symmetry=ag + MO Center= 3.2D-28, -8.6D-29, 4.4D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007462 5 Sb dzz 34 -0.737324 5 Sb dxx + 33 -0.318065 5 Sb dzz 37 -0.269756 5 Sb dyy + 28 0.232942 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.693792D-01 Symmetry=b2g + MO Center= 8.0D-18, -2.0D-39, 1.4D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806319 5 Sb dxz 30 -0.570440 5 Sb dxz + 24 0.191445 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.693918D-01 Symmetry=b3g + MO Center= 3.2D-41, 8.0D-18, 1.4D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806319 5 Sb dyz 32 -0.570438 5 Sb dyz + 26 0.191445 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.694044D-01 Symmetry=b1g + MO Center= 6.8D-38, -7.0D-38, 1.0D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806319 5 Sb dxy 29 -0.570437 5 Sb dxy + 23 0.191444 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.694068D-01 Symmetry=ag + MO Center= -3.4D-28, 1.6D-28, 3.2D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007225 5 Sb dyy 34 -0.737530 5 Sb dxx + 31 -0.318176 5 Sb dyy 39 -0.270078 5 Sb dzz + 28 0.232819 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.564059D-01 Symmetry=ag + MO Center= 1.3D-26, 2.3D-26, -1.5D-19, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.773537 5 Sb s 34 -2.599992 5 Sb dxx + 37 -2.600008 5 Sb dyy 39 -2.599975 5 Sb dzz + 28 -1.018653 5 Sb dxx 31 -1.018647 5 Sb dyy + 33 -1.018658 5 Sb dzz 5 0.731397 5 Sb s + 4 -0.473030 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.996 0.996 0.996 1.000 0.996 0.996 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.643830 -15.062311 -5.581518 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.643373 -15.061950 -5.581423 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.644286 -15.062672 -5.581614 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3P86 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1986 Correlation Functional 0.81 non-local + VWN I RPA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.443 -0.132 8.472 + 2 2 24 26 b3g -0.443 -0.132 8.473 + 3 2 24 27 b2g -0.443 -0.132 8.473 + 4 1 27 28 b2g -0.254 0.076 8.970 + 5 1 26 28 b3g -0.254 0.076 8.970 + 6 1 25 28 b1g -0.254 0.076 8.970 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.97E-01 0.10+100 10.6 + 2 12 0 0.15E-01 0.28E-01 11.5 + 3 18 3 0.59E-03 0.48E-03 11.5 + 4 21 6 0.30E-04 0.21E-06 9.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6316.579925911067 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.254886481 a.u. 6.9358 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.56843 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05490 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05040 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.06494 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.21586 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05784 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.19356 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.19357 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.93137 + ---------------------------------------------------------------------------- + Root 2 b3g 0.254902950 a.u. 6.9363 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.56857 Y 0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05493 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05039 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19355 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.06521 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.15807 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.15801 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19356 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93135 + ---------------------------------------------------------------------------- + Root 3 b2g 0.254919415 a.u. 6.9367 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.56871 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05497 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05039 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19355 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19355 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.06548 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05785 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.21591 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93133 + ---------------------------------------------------------------------------- + Root 4 b2g 0.283031606 a.u. 7.7017 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.95223 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17109 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99730 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.06761 + ---------------------------------------------------------------------------- + Root 5 b3g 0.283046779 a.u. 7.7021 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.95255 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17122 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99731 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.06738 + ---------------------------------------------------------------------------- + Root 6 b1g 0.283061959 a.u. 7.7025 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.95287 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17134 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99733 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.06714 + + Target root = 1 + Target symmetry = none + Ground state energy = -6316.579925911067 + Excitation energy = 0.254886481091 + Excited state energy = -6316.325039429976 + + + Task times cpu: 58.1s wall: 58.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Perdew 1991 Correlation Functional 0.810 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1668.0 + Time prior to 1st pass: 1668.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3380515479 -6.32D+03 1.74D-02 6.14D-01 1670.7 + 8.07D-03 6.09D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.3566135763 -1.86D-02 4.59D-03 2.84D-03 1673.4 + 3.53D-03 1.84D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.3579201166 -1.31D-03 1.43D-03 6.06D-04 1676.1 + 1.02D-03 5.31D-04 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.3582033720 -2.83D-04 5.98D-05 3.03D-07 1678.7 + 2.80D-05 2.25D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.3582036605 -2.88D-07 3.06D-06 3.29D-09 1681.4 + 1.04D-05 5.28D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.3582036649 -4.38D-09 2.74D-07 2.30D-11 1684.1 + 2.85D-07 1.55D-11 + + + Total DFT energy = -6315.358203664871 + One electron energy = -8692.713686119059 + Coulomb energy = 2543.624735606433 + Exchange-Corr. energy = -166.269253152246 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000668330 + + Total iterative time = 16.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.959828D+01 Symmetry=ag + MO Center= -4.9D-28, 7.2D-28, -1.9D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959118 5 Sb dyy 22 -0.702153 5 Sb dxx + 27 -0.256965 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.287976D+00 Symmetry=ag + MO Center= 2.3D-09, 2.3D-09, 2.3D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195611 5 Sb s 3 0.697270 5 Sb s + 2 -0.264433 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.837661D+00 Symmetry=b1u + MO Center= -7.5D-18, -7.5D-18, -2.3D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170722 5 Sb pz 12 -0.693553 5 Sb pz + 9 -0.203155 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.837659D+00 Symmetry=b3u + MO Center= -2.3D-09, -7.5D-18, -7.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170722 5 Sb px 10 -0.693553 5 Sb px + 7 -0.203155 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.837658D+00 Symmetry=b2u + MO Center= -7.5D-18, -2.3D-09, -7.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170722 5 Sb py 11 -0.693553 5 Sb py + 8 -0.203155 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.394459D+00 Symmetry=ag + MO Center= -3.4D-23, -1.2D-23, 4.6D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025167 5 Sb dzz 28 -0.750382 5 Sb dxx + 27 -0.377870 5 Sb dzz 22 0.276586 5 Sb dxx + 31 -0.274784 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.394459D+00 Symmetry=b2g + MO Center= -1.7D-19, 1.7D-28, -1.7D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838231 5 Sb dxz 24 -0.677560 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.394457D+00 Symmetry=b3g + MO Center= 1.7D-28, -1.7D-19, -1.7D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838232 5 Sb dyz 26 -0.677560 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.394456D+00 Symmetry=b1g + MO Center= -1.7D-19, -1.7D-19, 1.7D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838232 5 Sb dxy 23 -0.677560 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.394455D+00 Symmetry=ag + MO Center= 3.0D-23, -4.1D-23, 1.1D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025114 5 Sb dyy 28 -0.750527 5 Sb dxx + 25 -0.377850 5 Sb dyy 22 0.276639 5 Sb dxx + 33 -0.274588 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.155798D-01 Symmetry=ag + MO Center= -5.0D-10, -5.0D-10, -5.1D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.674066 5 Sb s 4 0.506902 5 Sb s + 6 0.399695 5 Sb s 3 0.237790 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.352456D-01 Symmetry=b1u + MO Center= 1.2D-20, 1.2D-20, 5.0D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.899796 5 Sb pz 15 -0.448174 5 Sb pz + 21 -0.239002 5 Sb pz 12 0.202342 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.352303D-01 Symmetry=b3u + MO Center= 5.0D-10, 1.6D-20, 1.6D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.899850 5 Sb px 13 -0.448192 5 Sb px + 19 -0.238940 5 Sb px 10 0.202350 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.352149D-01 Symmetry=b2u + MO Center= 1.6D-20, 5.0D-10, 1.6D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.899904 5 Sb py 14 -0.448210 5 Sb py + 20 -0.238878 5 Sb py 11 0.202358 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.524064D-02 Symmetry=ag + MO Center= -1.3D-09, -1.3D-09, -2.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.907427 5 Sb s 5 -1.916149 5 Sb s + 34 -1.191710 5 Sb dxx 37 -1.191853 5 Sb dyy + 39 -1.191567 5 Sb dzz 28 -0.470485 5 Sb dxx + 31 -0.470439 5 Sb dyy 33 -0.470532 5 Sb dzz + 4 -0.397407 5 Sb s 3 -0.344133 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.326827D-01 Symmetry=b1u + MO Center= 9.9D-20, 9.9D-20, 2.1D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.349547 5 Sb pz 18 1.189036 5 Sb pz + 15 -0.399875 5 Sb pz 12 0.173071 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.327309D-01 Symmetry=b3u + MO Center= 1.3D-09, 5.4D-20, 5.4D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.349558 5 Sb px 16 1.188995 5 Sb px + 13 -0.399854 5 Sb px 10 0.173061 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.327790D-01 Symmetry=b2u + MO Center= 5.3D-20, 1.3D-09, 5.4D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.349569 5 Sb py 17 1.188954 5 Sb py + 14 -0.399834 5 Sb py 11 0.173052 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.148106D-01 Symmetry=ag + MO Center= -2.5D-26, 2.1D-26, 6.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007340 5 Sb dzz 34 -0.737196 5 Sb dxx + 33 -0.327216 5 Sb dzz 37 -0.269658 5 Sb dyy + 28 0.239673 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.148129D-01 Symmetry=b2g + MO Center= -5.3D-34, -3.4D-35, -1.3D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806050 5 Sb dxz 30 -0.586878 5 Sb dxz + 24 0.197524 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.148248D-01 Symmetry=b3g + MO Center= 3.4D-35, -5.0D-34, -4.6D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806050 5 Sb dyz 32 -0.586877 5 Sb dyz + 26 0.197524 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.148366D-01 Symmetry=b1g + MO Center= -4.6D-34, -1.3D-33, -1.5D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806050 5 Sb dxy 29 -0.586876 5 Sb dxy + 23 0.197523 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.148389D-01 Symmetry=ag + MO Center= 2.2D-26, 7.0D-26, -3.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007046 5 Sb dyy 34 -0.737437 5 Sb dxx + 31 -0.327360 5 Sb dyy 39 -0.270096 5 Sb dzz + 28 0.239510 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.350248D-01 Symmetry=ag + MO Center= 3.6D-24, -3.5D-25, 2.6D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.872425 5 Sb s 34 -2.623881 5 Sb dxx + 37 -2.623894 5 Sb dyy 39 -2.623867 5 Sb dzz + 28 -1.034657 5 Sb dxx 31 -1.034653 5 Sb dyy + 33 -1.034662 5 Sb dzz 5 0.715485 5 Sb s + 4 -0.484591 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.959575D+01 Symmetry=ag + MO Center= -3.3D-28, 4.7D-28, -1.2D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959134 5 Sb dyy 22 -0.702166 5 Sb dxx + 27 -0.256969 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.280779D+00 Symmetry=ag + MO Center= 1.9D-11, 1.9D-11, 1.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188708 5 Sb s 3 0.696683 5 Sb s + 2 -0.264379 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.829511D+00 Symmetry=b1u + MO Center= -9.7D-22, -9.7D-22, -1.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171444 5 Sb pz 12 -0.693866 5 Sb pz + 9 -0.203241 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.829509D+00 Symmetry=b3u + MO Center= -1.7D-11, -9.7D-22, -9.7D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171445 5 Sb px 10 -0.693866 5 Sb px + 7 -0.203241 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.829508D+00 Symmetry=b2u + MO Center= -9.7D-22, -1.7D-11, -9.7D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171445 5 Sb py 11 -0.693867 5 Sb py + 8 -0.203241 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.383359D+00 Symmetry=ag + MO Center= -5.2D-26, -1.9D-26, 6.9D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028129 5 Sb dzz 28 -0.752573 5 Sb dxx + 27 -0.378827 5 Sb dzz 22 0.277295 5 Sb dxx + 31 -0.275556 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.383359D+00 Symmetry=b2g + MO Center= -3.4D-22, 3.8D-33, -3.4D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843554 5 Sb dxz 24 -0.679281 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.383357D+00 Symmetry=b3g + MO Center= 3.8D-33, -3.4D-22, -3.4D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843555 5 Sb dyz 26 -0.679281 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.383355D+00 Symmetry=b1g + MO Center= -3.4D-22, -3.4D-22, 3.8D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843555 5 Sb dxy 23 -0.679281 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.383355D+00 Symmetry=ag + MO Center= 4.8D-26, -6.4D-26, 1.8D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028089 5 Sb dyy 28 -0.752683 5 Sb dxx + 25 -0.378813 5 Sb dyy 22 0.277336 5 Sb dxx + 33 -0.275406 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.205072D-01 Symmetry=ag + MO Center= -3.6D-10, -3.6D-10, -3.6D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.664196 5 Sb s 4 0.557322 5 Sb s + 6 0.457163 5 Sb s 3 0.243094 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.075332D-01 Symmetry=b1u + MO Center= -5.0D-20, -5.0D-20, 3.5D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.810865 5 Sb pz 15 -0.416591 5 Sb pz + 21 -0.336593 5 Sb pz 12 0.188436 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.075132D-01 Symmetry=b3u + MO Center= 3.5D-10, -5.0D-20, -5.0D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.810935 5 Sb px 13 -0.416615 5 Sb px + 19 -0.336518 5 Sb px 10 0.188447 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.074933D-01 Symmetry=b2u + MO Center= -5.0D-20, 3.5D-10, -5.0D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.811006 5 Sb py 14 -0.416639 5 Sb py + 20 -0.336443 5 Sb py 11 0.188457 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.354763D-01 Symmetry=ag + MO Center= -9.8D-10, -9.8D-10, -1.4D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.013477 5 Sb s 5 -1.884987 5 Sb s + 34 -1.240594 5 Sb dxx 37 -1.240696 5 Sb dyy + 39 -1.240491 5 Sb dzz 28 -0.507803 5 Sb dxx + 31 -0.507771 5 Sb dyy 33 -0.507835 5 Sb dzz + 4 -0.440085 5 Sb s 3 -0.345910 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.715763D-01 Symmetry=b1u + MO Center= 4.3D-20, 4.3D-20, 1.4D-09, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.328572 5 Sb pz 18 1.251369 5 Sb pz + 15 -0.430721 5 Sb pz 12 0.186912 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.716224D-01 Symmetry=b3u + MO Center= 9.9D-10, 3.2D-20, 3.2D-20, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.328591 5 Sb px 16 1.251324 5 Sb px + 13 -0.430697 5 Sb px 10 0.186902 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.716685D-01 Symmetry=b2u + MO Center= 3.2D-20, 9.9D-10, 3.2D-20, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.328610 5 Sb py 17 1.251278 5 Sb py + 14 -0.430674 5 Sb py 11 0.186891 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.934092D-01 Symmetry=ag + MO Center= 1.3D-27, -4.7D-27, 8.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007473 5 Sb dzz 34 -0.737320 5 Sb dxx + 33 -0.317784 5 Sb dzz 37 -0.269747 5 Sb dyy + 28 0.232743 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.934117D-01 Symmetry=b2g + MO Center= -9.4D-35, 1.1D-35, -3.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806325 5 Sb dxz 30 -0.569942 5 Sb dxz + 24 0.191249 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.934246D-01 Symmetry=b3g + MO Center= -1.0D-35, -2.3D-35, -1.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806325 5 Sb dyz 32 -0.569940 5 Sb dyz + 26 0.191249 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.934375D-01 Symmetry=b1g + MO Center= -1.3D-34, -9.5D-35, -3.8D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806325 5 Sb dxy 29 -0.569939 5 Sb dxy + 23 0.191249 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.934400D-01 Symmetry=ag + MO Center= -3.4D-26, -2.3D-26, 5.7D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007221 5 Sb dyy 34 -0.737538 5 Sb dxx + 31 -0.317902 5 Sb dyy 39 -0.270089 5 Sb dzz + 28 0.232612 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.808723D-01 Symmetry=ag + MO Center= 1.4D-24, -3.8D-25, 4.2D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.781144 5 Sb s 34 -2.601195 5 Sb dxx + 37 -2.601212 5 Sb dyy 39 -2.601178 5 Sb dzz + 28 -1.016782 5 Sb dxx 31 -1.016777 5 Sb dyy + 33 -1.016788 5 Sb dzz 5 0.726222 5 Sb s + 4 -0.468587 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.997 0.997 0.997 1.000 0.997 0.997 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.997 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.671436 -15.102386 -5.569050 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.670974 -15.102020 -5.568954 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.671899 -15.102752 -5.569147 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3PW91 Method XC Functional + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Perdew 1991 Correlation Functional 0.81 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.421 -0.108 8.516 + 2 2 24 26 b3g -0.421 -0.108 8.517 + 3 2 24 27 b2g -0.421 -0.107 8.518 + 4 1 27 28 b2g -0.235 0.095 8.992 + 5 1 26 28 b3g -0.235 0.095 8.993 + 6 1 25 28 b1g -0.235 0.095 8.993 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.98E-01 0.10+100 10.6 + 2 12 0 0.14E-01 0.29E-01 11.5 + 3 18 3 0.62E-03 0.44E-03 11.5 + 4 21 6 0.37E-04 0.23E-06 9.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.358203664871 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.254264628 a.u. 6.9189 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.55461 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05214 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05133 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.06325 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.21755 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05829 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19508 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19509 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93055 + ---------------------------------------------------------------------------- + Root 2 b3g 0.254281122 a.u. 6.9193 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.55474 Y -0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05217 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05132 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.19507 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.06351 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.15931 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.15925 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.19508 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.93053 + ---------------------------------------------------------------------------- + Root 3 b2g 0.254297611 a.u. 6.9198 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.55487 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05220 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05132 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.19506 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.19507 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.06377 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05831 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.21761 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.93051 + ---------------------------------------------------------------------------- + Root 4 b2g 0.283664377 a.u. 7.7189 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.96379 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17566 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99736 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.06511 + ---------------------------------------------------------------------------- + Root 5 b3g 0.283679554 a.u. 7.7193 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.96411 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17579 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99737 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.06489 + ---------------------------------------------------------------------------- + Root 6 b1g 0.283694737 a.u. 7.7197 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.96442 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17591 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99739 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.06467 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.358203664871 + Excitation energy = 0.254264628139 + Excited state energy = -6315.103939036732 + + + Task times cpu: 61.4s wall: 61.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.194 + Becke 1997 Exchange Functional 1.000 + Becke 1997 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1729.4 + Time prior to 1st pass: 1729.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.0878918560 -6.32D+03 2.00D-02 6.92D-01 1732.2 + 7.84D-03 6.81D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.1072356698 -1.93D-02 4.21D-03 2.93D-03 1735.1 + 3.23D-03 2.50D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.1100546171 -2.82D-03 9.80D-04 5.12D-04 1738.0 + 1.70D-03 6.56D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.1103213948 -2.67D-04 5.63D-04 1.65D-05 1740.7 + 1.05D-03 1.90D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.1103469083 -2.55D-05 1.02D-04 1.13D-06 1743.4 + 4.13D-05 9.15D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.1103471178 -2.09D-07 4.62D-05 8.23D-08 1746.1 + 7.75D-05 3.63D-08 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6315.1103474720 -3.54D-07 6.66D-06 2.44D-09 1748.8 + 6.97D-06 4.33D-10 + + + Total DFT energy = -6315.110347471954 + One electron energy = -8692.614379693958 + Coulomb energy = 2543.523315559985 + Exchange-Corr. energy = -166.019283337981 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000662915 + + Total iterative time = 19.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.960045D+01 Symmetry=ag + MO Center= -4.8D-28, 5.9D-28, -1.7D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959143 5 Sb dyy 22 -0.702173 5 Sb dxx + 27 -0.256970 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.275770D+00 Symmetry=ag + MO Center= 2.7D-11, 2.7D-11, 2.7D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.196136 5 Sb s 3 0.696758 5 Sb s + 2 -0.264723 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.826481D+00 Symmetry=b1u + MO Center= -1.4D-21, -1.4D-21, -2.6D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170773 5 Sb pz 12 -0.693747 5 Sb pz + 9 -0.203267 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.826479D+00 Symmetry=b3u + MO Center= -2.6D-11, -1.4D-21, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170773 5 Sb px 10 -0.693747 5 Sb px + 7 -0.203267 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.826478D+00 Symmetry=b2u + MO Center= -1.4D-21, -2.6D-11, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170773 5 Sb py 11 -0.693747 5 Sb py + 8 -0.203267 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.387448D+00 Symmetry=ag + MO Center= -6.7D-26, -2.4D-26, 9.0D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025241 5 Sb dzz 28 -0.750433 5 Sb dxx + 27 -0.377831 5 Sb dzz 22 0.276557 5 Sb dxx + 31 -0.274807 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.387448D+00 Symmetry=b2g + MO Center= -3.3D-22, 4.1D-33, -3.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838363 5 Sb dxz 24 -0.677490 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.387447D+00 Symmetry=b3g + MO Center= 4.1D-33, -3.3D-22, -3.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838363 5 Sb dyz 26 -0.677490 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.387445D+00 Symmetry=b1g + MO Center= -3.3D-22, -3.3D-22, 4.1D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838363 5 Sb dxy 23 -0.677491 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.387445D+00 Symmetry=ag + MO Center= 6.2D-26, -8.6D-26, 2.3D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025186 5 Sb dyy 28 -0.750584 5 Sb dxx + 25 -0.377811 5 Sb dyy 22 0.276612 5 Sb dxx + 33 -0.274603 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.087948D-01 Symmetry=ag + MO Center= -8.5D-10, -8.5D-10, -8.5D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.682635 5 Sb s 4 0.505993 5 Sb s + 6 0.374037 5 Sb s 3 0.238831 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.281279D-01 Symmetry=b1u + MO Center= -1.7D-19, -1.7D-19, 8.5D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.908808 5 Sb pz 15 -0.451114 5 Sb pz + 21 -0.228736 5 Sb pz 12 0.203652 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.281126D-01 Symmetry=b3u + MO Center= 8.5D-10, -1.7D-19, -1.7D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.908860 5 Sb px 13 -0.451131 5 Sb px + 19 -0.228677 5 Sb px 10 0.203660 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.280972D-01 Symmetry=b2u + MO Center= -1.7D-19, 8.5D-10, -1.7D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.908912 5 Sb py 14 -0.451149 5 Sb py + 20 -0.228617 5 Sb py 11 0.203667 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.068385D-01 Symmetry=ag + MO Center= -5.5D-25, 2.3D-25, 1.7D-25, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.928493 5 Sb s 5 -1.906253 5 Sb s + 34 -1.200872 5 Sb dxx 37 -1.201023 5 Sb dyy + 39 -1.200720 5 Sb dzz 28 -0.479466 5 Sb dxx + 31 -0.479417 5 Sb dyy 33 -0.479515 5 Sb dzz + 4 -0.407424 5 Sb s 3 -0.343901 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.374472D-01 Symmetry=b1u + MO Center= 1.4D-20, 1.4D-20, -1.3D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.351325 5 Sb pz 18 1.182161 5 Sb pz + 15 -0.396382 5 Sb pz 12 0.171527 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.374945D-01 Symmetry=b3u + MO Center= -1.3D-12, 1.4D-20, 1.4D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.351335 5 Sb px 16 1.182121 5 Sb px + 13 -0.396362 5 Sb px 10 0.171518 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.375418D-01 Symmetry=b2u + MO Center= 1.4D-20, -1.3D-12, 1.4D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.351345 5 Sb py 17 1.182081 5 Sb py + 14 -0.396342 5 Sb py 11 0.171509 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.205189D-01 Symmetry=ag + MO Center= 3.0D-26, -4.2D-27, 1.9D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007356 5 Sb dzz 34 -0.737190 5 Sb dxx + 33 -0.326986 5 Sb dzz 37 -0.269646 5 Sb dyy + 28 0.239513 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.205213D-01 Symmetry=b2g + MO Center= -1.3D-34, 2.4D-36, 1.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806058 5 Sb dxz 30 -0.586474 5 Sb dxz + 24 0.197351 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.205334D-01 Symmetry=b3g + MO Center= 1.2D-38, -6.2D-35, -3.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806058 5 Sb dyz 32 -0.586473 5 Sb dyz + 26 0.197351 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.205455D-01 Symmetry=b1g + MO Center= -1.4D-35, 2.5D-35, 2.4D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806058 5 Sb dxy 29 -0.586472 5 Sb dxy + 23 0.197350 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.205479D-01 Symmetry=ag + MO Center= 1.0D-25, -1.4D-26, 1.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007041 5 Sb dyy 34 -0.737450 5 Sb dxx + 31 -0.327140 5 Sb dyy 39 -0.270110 5 Sb dzz + 28 0.239340 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.400294D-01 Symmetry=ag + MO Center= -4.9D-25, -3.5D-25, 2.6D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.857275 5 Sb s 34 -2.619199 5 Sb dxx + 37 -2.619214 5 Sb dyy 39 -2.619185 5 Sb dzz + 28 -1.029440 5 Sb dxx 31 -1.029436 5 Sb dyy + 33 -1.029445 5 Sb dzz 5 0.718054 5 Sb s + 4 -0.476167 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.959782D+01 Symmetry=ag + MO Center= 8.9D-30, -1.7D-29, 2.7D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959161 5 Sb dyy 22 -0.702187 5 Sb dxx + 27 -0.256974 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.269564D+00 Symmetry=ag + MO Center= 2.0D-09, 2.0D-09, 2.0D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186723 5 Sb s 3 0.695959 5 Sb s + 2 -0.264579 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.819702D+00 Symmetry=b1u + MO Center= -7.0D-18, -7.0D-18, -2.0D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171477 5 Sb pz 12 -0.694048 5 Sb pz + 9 -0.203348 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.819700D+00 Symmetry=b3u + MO Center= -2.0D-09, -7.0D-18, -7.0D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171477 5 Sb px 10 -0.694048 5 Sb px + 7 -0.203348 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.819698D+00 Symmetry=b2u + MO Center= -7.0D-18, -2.0D-09, -7.0D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171477 5 Sb py 11 -0.694048 5 Sb py + 8 -0.203348 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.377971D+00 Symmetry=ag + MO Center= -1.8D-23, -6.5D-24, 2.4D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028384 5 Sb dzz 28 -0.752737 5 Sb dxx + 27 -0.378847 5 Sb dzz 22 0.277301 5 Sb dxx + 31 -0.275647 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.377971D+00 Symmetry=b2g + MO Center= -9.3D-20, 1.0D-28, -9.4D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.844000 5 Sb dxz 24 -0.679312 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.377969D+00 Symmetry=b3g + MO Center= 1.0D-28, -9.3D-20, -9.4D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.844000 5 Sb dyz 26 -0.679312 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.377967D+00 Symmetry=b1g + MO Center= -9.4D-20, -9.4D-20, 1.0D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844001 5 Sb dxy 23 -0.679313 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.377967D+00 Symmetry=ag + MO Center= 1.6D-23, -2.2D-23, 5.9D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028331 5 Sb dyy 28 -0.752883 5 Sb dxx + 25 -0.378828 5 Sb dyy 22 0.277355 5 Sb dxx + 33 -0.275448 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.176365D-01 Symmetry=ag + MO Center= -3.0D-10, -3.0D-10, -3.0D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.586219 5 Sb s 5 0.573313 5 Sb s + 6 0.556117 5 Sb s 3 0.234037 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.195914D-01 Symmetry=b1u + MO Center= -3.6D-21, -3.6D-21, 2.9D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.759035 5 Sb pz 15 -0.398557 5 Sb pz + 21 -0.390619 5 Sb pz 12 0.180636 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.195722D-01 Symmetry=b3u + MO Center= 2.9D-10, -3.1D-21, -3.2D-21, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.759106 5 Sb px 13 -0.398582 5 Sb px + 19 -0.390546 5 Sb px 10 0.180646 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.195530D-01 Symmetry=b2u + MO Center= -3.1D-21, 2.9D-10, -3.2D-21, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.759178 5 Sb py 14 -0.398606 5 Sb py + 20 -0.390473 5 Sb py 11 0.180657 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.107423D-01 Symmetry=ag + MO Center= -3.9D-10, -3.9D-10, -3.1D-10, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.843194 5 Sb s 5 -1.947484 5 Sb s + 34 -1.169207 5 Sb dxx 37 -1.169297 5 Sb dyy + 39 -1.169118 5 Sb dzz 28 -0.454999 5 Sb dxx + 31 -0.454971 5 Sb dyy 33 -0.455026 5 Sb dzz + 4 -0.396512 5 Sb s 3 -0.350423 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.812248D-01 Symmetry=b1u + MO Center= -9.5D-22, -9.5D-22, 3.1D-10, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.313702 5 Sb pz 18 1.283468 5 Sb pz + 15 -0.447358 5 Sb pz 12 0.194484 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.812694D-01 Symmetry=b3u + MO Center= 4.0D-10, 1.1D-21, 1.1D-21, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.313724 5 Sb px 16 1.283426 5 Sb px + 13 -0.447336 5 Sb px 10 0.194474 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.813140D-01 Symmetry=b2u + MO Center= 1.1D-21, 4.0D-10, 1.1D-21, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.313746 5 Sb py 17 1.283384 5 Sb py + 14 -0.447313 5 Sb py 11 0.194463 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.732013D-01 Symmetry=ag + MO Center= 3.0D-26, 1.3D-26, -5.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007447 5 Sb dzz 34 -0.737361 5 Sb dxx + 33 -0.317000 5 Sb dzz 37 -0.269785 5 Sb dyy + 28 0.232139 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.732034D-01 Symmetry=b2g + MO Center= 1.2D-34, -8.9D-38, 6.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806341 5 Sb dxz 30 -0.568505 5 Sb dxz + 24 0.190704 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.732140D-01 Symmetry=b3g + MO Center= 2.5D-35, 1.0D-34, 9.1D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806341 5 Sb dyz 32 -0.568504 5 Sb dyz + 26 0.190704 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.732247D-01 Symmetry=b1g + MO Center= 1.0D-34, 8.0D-35, 2.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806341 5 Sb dxy 29 -0.568503 5 Sb dxy + 23 0.190703 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.732268D-01 Symmetry=ag + MO Center= -4.6D-26, 7.9D-26, -1.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007265 5 Sb dyy 34 -0.737510 5 Sb dxx + 31 -0.317084 5 Sb dyy 39 -0.270055 5 Sb dzz + 28 0.232043 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.777583D-01 Symmetry=ag + MO Center= -1.9D-25, 2.9D-24, 3.7D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.900595 5 Sb s 34 -2.629499 5 Sb dxx + 37 -2.629507 5 Sb dyy 39 -2.629490 5 Sb dzz + 28 -1.028954 5 Sb dxx 31 -1.028951 5 Sb dyy + 33 -1.028958 5 Sb dzz 5 0.689023 5 Sb s + 4 -0.474839 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.993 0.993 0.993 0.999 0.993 0.993 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.993 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7518 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.654279 -14.974518 -5.679761 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.653834 -14.974165 -5.679669 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.654724 -14.974871 -5.679853 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997 Method XC Potential + Hartree-Fock (Exact) Exchange 0.19 + Becke 1997 Exchange Functional 1.00 + Becke 1997 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.418 -0.120 8.110 + 2 2 24 26 b3g -0.418 -0.120 8.111 + 3 2 24 27 b2g -0.418 -0.120 8.111 + 4 1 27 28 b2g -0.228 0.107 9.114 + 5 1 26 28 b3g -0.228 0.107 9.114 + 6 1 25 28 b1g -0.228 0.107 9.115 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.95E-01 0.10+100 10.2 + 2 12 0 0.14E-01 0.25E-01 11.0 + 3 18 0 0.11E-02 0.47E-03 11.0 + 4 24 6 0.69E-04 0.10E-05 11.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.110347471954 a.u. + = 3.7518 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.264161520 a.u. 7.1882 eV + = 3.7548 + ---------------------------------------------------------------------------- + Transition Moments X 0.00014 Y 0.00007 Z -0.51724 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04711 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22149 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05935 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19861 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19862 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93082 + ---------------------------------------------------------------------------- + Root 2 b3g 0.264180183 a.u. 7.1887 eV + = 3.7548 + ---------------------------------------------------------------------------- + Transition Moments X 0.51734 Y -0.00014 Z 0.00014 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04714 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.19861 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16220 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16214 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.19863 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.93081 + ---------------------------------------------------------------------------- + Root 3 b2g 0.264198843 a.u. 7.1892 eV + = 3.7547 + ---------------------------------------------------------------------------- + Transition Moments X 0.00014 Y 0.51745 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04716 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19861 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19862 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05937 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22157 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93079 + ---------------------------------------------------------------------------- + Root 4 b2g 0.289204732 a.u. 7.8697 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.99311 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19015 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99933 + ---------------------------------------------------------------------------- + Root 5 b3g 0.289220455 a.u. 7.8701 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.99341 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19028 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99933 + ---------------------------------------------------------------------------- + Root 6 b1g 0.289236182 a.u. 7.8705 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.99371 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19041 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99933 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.110347471954 + Excitation energy = 0.264161519613 + Excited state energy = -6314.846185952340 + + + Task times cpu: 65.1s wall: 65.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-1 Exchange Functional 1.000 + Becke 1997-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1794.4 + Time prior to 1st pass: 1794.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.9828938778 -6.31D+03 1.96D-02 6.21D-01 1797.0 + 7.65D-03 6.09D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.0033300074 -2.04D-02 4.78D-03 2.92D-03 1799.7 + 3.10D-03 2.32D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.0039195482 -5.90D-04 1.09D-03 5.48D-04 1802.4 + 1.53D-03 7.11D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.0041866202 -2.67D-04 1.93D-04 2.96D-06 1805.1 + 1.00D-03 1.43D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.0041984615 -1.18D-05 4.65D-05 4.32D-07 1807.7 + 2.29D-04 8.91D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.0041991107 -6.49D-07 9.04D-06 5.51D-09 1810.5 + 6.14D-05 1.78D-08 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6315.0041992227 -1.12D-07 3.00D-06 5.17D-10 1813.2 + 8.80D-06 4.94D-10 + + + Total DFT energy = -6315.004199222652 + One electron energy = -8692.489511175150 + Coulomb energy = 2543.395594787425 + Exchange-Corr. energy = -165.910282834928 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000662600 + + Total iterative time = 18.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.961660D+01 Symmetry=ag + MO Center= -6.2D-28, 7.5D-28, -1.8D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959128 5 Sb dyy 22 -0.702162 5 Sb dxx + 27 -0.256966 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.289264D+00 Symmetry=ag + MO Center= 2.7D-28, 2.6D-28, 2.4D-28, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194924 5 Sb s 3 0.696711 5 Sb s + 2 -0.264632 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.836549D+00 Symmetry=b1u + MO Center= -3.7D-22, -3.7D-22, 1.4D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170677 5 Sb pz 12 -0.693720 5 Sb pz + 9 -0.203267 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.836547D+00 Symmetry=b3u + MO Center= 1.4D-12, -3.7D-22, -3.7D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170677 5 Sb px 10 -0.693720 5 Sb px + 7 -0.203267 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.836546D+00 Symmetry=b2u + MO Center= -3.7D-22, 1.4D-12, -3.7D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170677 5 Sb py 11 -0.693720 5 Sb py + 8 -0.203267 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.391689D+00 Symmetry=ag + MO Center= -6.5D-26, -2.3D-26, 8.7D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025167 5 Sb dzz 28 -0.750382 5 Sb dxx + 27 -0.377844 5 Sb dzz 22 0.276567 5 Sb dxx + 31 -0.274784 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.391689D+00 Symmetry=b2g + MO Center= -3.3D-22, 7.1D-34, -3.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838232 5 Sb dxz 24 -0.677514 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.391688D+00 Symmetry=b3g + MO Center= 7.1D-34, -3.3D-22, -3.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838232 5 Sb dyz 26 -0.677514 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.391686D+00 Symmetry=b1g + MO Center= -3.3D-22, -3.3D-22, 7.1D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838232 5 Sb dxy 23 -0.677514 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.391686D+00 Symmetry=ag + MO Center= 5.8D-26, -7.8D-26, 2.1D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025114 5 Sb dyy 28 -0.750528 5 Sb dxx + 25 -0.377825 5 Sb dyy 22 0.276621 5 Sb dxx + 33 -0.274587 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.119835D-01 Symmetry=ag + MO Center= -8.5D-10, -8.5D-10, -8.5D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.683315 5 Sb s 4 0.503052 5 Sb s + 6 0.374115 5 Sb s 3 0.238555 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.295325D-01 Symmetry=b1u + MO Center= -1.7D-19, -1.7D-19, 8.5D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.909328 5 Sb pz 15 -0.451448 5 Sb pz + 21 -0.228141 5 Sb pz 12 0.203818 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.295172D-01 Symmetry=b3u + MO Center= 8.5D-10, -1.7D-19, -1.7D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.909381 5 Sb px 13 -0.451465 5 Sb px + 19 -0.228082 5 Sb px 10 0.203826 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.295019D-01 Symmetry=b2u + MO Center= -1.7D-19, 8.5D-10, -1.7D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.909433 5 Sb py 14 -0.451483 5 Sb py + 20 -0.228022 5 Sb py 11 0.203833 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.096025D-01 Symmetry=ag + MO Center= -3.5D-09, -3.5D-09, -4.9D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.938181 5 Sb s 5 -1.905431 5 Sb s + 34 -1.205235 5 Sb dxx 37 -1.205386 5 Sb dyy + 39 -1.205084 5 Sb dzz 28 -0.480953 5 Sb dxx + 31 -0.480904 5 Sb dyy 33 -0.481002 5 Sb dzz + 4 -0.407944 5 Sb s 3 -0.343919 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.398479D-01 Symmetry=b1u + MO Center= 4.3D-19, 4.3D-19, 4.9D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.351425 5 Sb pz 18 1.181761 5 Sb pz + 15 -0.396285 5 Sb pz 12 0.171494 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.398952D-01 Symmetry=b3u + MO Center= 3.5D-09, 3.2D-19, 3.2D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.351436 5 Sb px 16 1.181721 5 Sb px + 13 -0.396265 5 Sb px 10 0.171485 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.399425D-01 Symmetry=b2u + MO Center= 3.1D-19, 3.5D-09, 3.1D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.351446 5 Sb py 17 1.181681 5 Sb py + 14 -0.396245 5 Sb py 11 0.171476 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.239316D-01 Symmetry=ag + MO Center= -1.4D-25, -5.5D-26, 8.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007351 5 Sb dzz 34 -0.737186 5 Sb dxx + 33 -0.327212 5 Sb dzz 37 -0.269645 5 Sb dyy + 28 0.239679 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.239340D-01 Symmetry=b2g + MO Center= 1.7D-34, 5.1D-35, -7.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806050 5 Sb dxz 30 -0.586879 5 Sb dxz + 24 0.197517 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.239461D-01 Symmetry=b3g + MO Center= -4.5D-35, 1.9D-34, -1.0D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806050 5 Sb dyz 32 -0.586878 5 Sb dyz + 26 0.197516 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.239582D-01 Symmetry=b1g + MO Center= -1.2D-33, -6.5D-34, 4.8D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806050 5 Sb dxy 29 -0.586877 5 Sb dxy + 23 0.197516 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.239606D-01 Symmetry=ag + MO Center= 5.5D-27, 2.0D-25, 2.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007036 5 Sb dyy 34 -0.737447 5 Sb dxx + 31 -0.327366 5 Sb dyy 39 -0.270108 5 Sb dzz + 28 0.239505 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.443506D-01 Symmetry=ag + MO Center= 1.3D-23, 1.4D-23, 4.4D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.850838 5 Sb s 34 -2.618228 5 Sb dxx + 37 -2.618243 5 Sb dyy 39 -2.618213 5 Sb dzz + 28 -1.031605 5 Sb dxx 31 -1.031601 5 Sb dyy + 33 -1.031610 5 Sb dzz 5 0.724047 5 Sb s + 4 -0.480437 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.961393D+01 Symmetry=ag + MO Center= -6.3D-28, 8.5D-28, -2.2D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959145 5 Sb dyy 22 -0.702175 5 Sb dxx + 27 -0.256970 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.282854D+00 Symmetry=ag + MO Center= 1.9D-11, 1.9D-11, 1.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185438 5 Sb s 3 0.695902 5 Sb s + 2 -0.264478 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.829561D+00 Symmetry=b1u + MO Center= -1.2D-21, -1.2D-21, -1.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171336 5 Sb pz 12 -0.694003 5 Sb pz + 9 -0.203344 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.829559D+00 Symmetry=b3u + MO Center= -1.7D-11, -1.2D-21, -1.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171336 5 Sb px 10 -0.694003 5 Sb px + 7 -0.203344 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.829557D+00 Symmetry=b2u + MO Center= -1.2D-21, -1.7D-11, -1.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171336 5 Sb py 11 -0.694003 5 Sb py + 8 -0.203344 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.382284D+00 Symmetry=ag + MO Center= -9.3D-26, -3.4D-26, 1.3D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028283 5 Sb dzz 28 -0.752665 5 Sb dxx + 27 -0.378851 5 Sb dzz 22 0.277305 5 Sb dxx + 31 -0.275619 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.382284D+00 Symmetry=b2g + MO Center= -4.8D-22, 6.0D-33, -4.8D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843821 5 Sb dxz 24 -0.679320 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.382282D+00 Symmetry=b3g + MO Center= 6.0D-33, -4.8D-22, -4.8D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843821 5 Sb dyz 26 -0.679321 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.382280D+00 Symmetry=b1g + MO Center= -4.8D-22, -4.8D-22, 6.0D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843821 5 Sb dxy 23 -0.679321 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.382280D+00 Symmetry=ag + MO Center= 8.1D-26, -1.1D-25, 3.0D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028232 5 Sb dyy 28 -0.752809 5 Sb dxx + 25 -0.378832 5 Sb dyy 22 0.277358 5 Sb dxx + 33 -0.275423 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.214254D-01 Symmetry=ag + MO Center= -8.8D-11, -8.8D-11, -8.6D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.587430 5 Sb s 5 0.563128 5 Sb s + 6 0.554678 5 Sb s 3 0.232820 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.204600D-01 Symmetry=b1u + MO Center= -9.7D-21, -9.7D-21, 8.4D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.760589 5 Sb pz 15 -0.399305 5 Sb pz + 21 -0.389028 5 Sb pz 12 0.180991 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.204411D-01 Symmetry=b3u + MO Center= 8.5D-11, -9.8D-21, -9.8D-21, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.760659 5 Sb px 13 -0.399329 5 Sb px + 19 -0.388957 5 Sb px 10 0.181001 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.204223D-01 Symmetry=b2u + MO Center= -9.8D-21, 8.5D-11, -9.8D-21, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.760728 5 Sb py 14 -0.399353 5 Sb py + 20 -0.388886 5 Sb py 11 0.181012 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.130413D-01 Symmetry=ag + MO Center= -8.5D-26, -6.9D-26, -7.7D-26, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.788506 5 Sb s 5 -1.962763 5 Sb s + 34 -1.144919 5 Sb dxx 37 -1.145011 5 Sb dyy + 39 -1.144828 5 Sb dzz 28 -0.437703 5 Sb dxx + 31 -0.437674 5 Sb dyy 33 -0.437731 5 Sb dzz + 4 -0.378892 5 Sb s 3 -0.350189 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.886500D-01 Symmetry=b1u + MO Center= 5.6D-22, 5.6D-22, 1.3D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.314175 5 Sb pz 18 1.282549 5 Sb pz + 15 -0.447058 5 Sb pz 12 0.194369 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.886945D-01 Symmetry=b3u + MO Center= 1.3D-12, 5.8D-22, 5.8D-22, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.314196 5 Sb px 16 1.282508 5 Sb px + 13 -0.447036 5 Sb px 10 0.194359 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.887390D-01 Symmetry=b2u + MO Center= 5.8D-22, 1.3D-12, 5.8D-22, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.314217 5 Sb py 17 1.282467 5 Sb py + 14 -0.447015 5 Sb py 11 0.194349 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.704747D-01 Symmetry=ag + MO Center= -1.3D-26, -2.4D-27, 9.3D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007440 5 Sb dzz 34 -0.737363 5 Sb dxx + 33 -0.317323 5 Sb dzz 37 -0.269784 5 Sb dyy + 28 0.232373 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.704768D-01 Symmetry=b2g + MO Center= -1.9D-36, 6.9D-37, -2.5D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806335 5 Sb dxz 30 -0.569082 5 Sb dxz + 24 0.190932 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.704870D-01 Symmetry=b3g + MO Center= -4.0D-37, -2.7D-36, -3.4D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806335 5 Sb dyz 32 -0.569081 5 Sb dyz + 26 0.190932 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.704973D-01 Symmetry=b1g + MO Center= 9.4D-37, -3.5D-36, -9.4D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806335 5 Sb dxy 29 -0.569080 5 Sb dxy + 23 0.190931 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.704994D-01 Symmetry=ag + MO Center= 2.2D-27, -1.0D-27, 1.7D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007265 5 Sb dyy 34 -0.737503 5 Sb dxx + 31 -0.317404 5 Sb dyy 39 -0.270054 5 Sb dzz + 28 0.232279 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.811632D-01 Symmetry=ag + MO Center= 6.3D-26, 4.9D-26, 1.7D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.942465 5 Sb s 34 -2.639799 5 Sb dxx + 37 -2.639806 5 Sb dyy 39 -2.639792 5 Sb dzz + 28 -1.035426 5 Sb dxx 31 -1.035424 5 Sb dyy + 33 -1.035429 5 Sb dzz 5 0.677906 5 Sb s + 4 -0.481199 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.993 0.993 0.993 0.999 0.993 0.993 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.993 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7521 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.665368 -14.969747 -5.695621 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.664926 -14.969395 -5.695531 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.665811 -14.970099 -5.695712 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997-1 Method XC Potential + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-1 Exchange Functional 1.00 + Becke 1997-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.421 -0.120 8.190 + 2 2 24 26 b3g -0.421 -0.120 8.190 + 3 2 24 27 b2g -0.421 -0.120 8.191 + 4 1 27 28 b2g -0.230 0.110 9.228 + 5 1 26 28 b3g -0.230 0.110 9.228 + 6 1 25 28 b1g -0.230 0.110 9.228 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.95E-01 0.10+100 10.1 + 2 12 0 0.13E-01 0.23E-01 11.0 + 3 18 0 0.13E-02 0.42E-03 11.0 + 4 24 6 0.85E-04 0.14E-05 11.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.004199222652 a.u. + = 3.7521 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.267560582 a.u. 7.2807 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X -0.00017 Y -0.00008 Z 0.51187 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04674 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22284 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05971 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.19982 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.19983 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.93001 + ---------------------------------------------------------------------------- + Root 2 b3g 0.267579441 a.u. 7.2812 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.51199 Y -0.00017 Z 0.00017 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04676 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.19982 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16319 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16312 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.19983 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.93000 + ---------------------------------------------------------------------------- + Root 3 b2g 0.267598295 a.u. 7.2817 eV + = 3.7561 + ---------------------------------------------------------------------------- + Transition Moments X 0.00017 Y 0.51211 Z 0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04679 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19982 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19983 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05973 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22292 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92999 + ---------------------------------------------------------------------------- + Root 4 b2g 0.290132576 a.u. 7.8949 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.99434 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19124 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99930 + ---------------------------------------------------------------------------- + Root 5 b3g 0.290148346 a.u. 7.8953 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.99465 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19137 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99930 + ---------------------------------------------------------------------------- + Root 6 b1g 0.290164121 a.u. 7.8958 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.99496 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19150 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99930 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.004199222652 + Excitation energy = 0.267560582062 + Excited state energy = -6314.736638640590 + + + Task times cpu: 64.2s wall: 64.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.210 + Becke 1997-2 Exchange Functional 1.000 + Becke 1997-2 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1858.5 + Time prior to 1st pass: 1858.5 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6317.0039894703 -6.32D+03 2.15D-02 7.33D-01 1861.2 + 9.58D-03 7.19D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6317.0261968723 -2.22D-02 4.56D-03 3.83D-03 1863.9 + 3.73D-03 3.52D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6317.0286755002 -2.48D-03 9.93D-04 5.66D-04 1866.6 + 1.79D-03 7.93D-04 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6317.0289689405 -2.93D-04 5.28D-04 1.34D-05 1869.3 + 1.13D-03 2.00D-05 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6317.0289936913 -2.48D-05 9.88D-05 1.11D-06 1872.0 + 7.69D-05 1.11D-06 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6317.0289940432 -3.52D-07 4.80D-05 7.90D-08 1874.7 + 1.09D-04 5.74D-08 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6317.0289944417 -3.98D-07 9.32D-06 5.21D-09 1877.4 + 1.12D-05 1.08D-09 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -6317.0289944071 3.46D-08 9.32D-07 5.70D-11 1880.1 + 1.22D-06 2.79D-11 + + + Total DFT energy = -6317.028994407092 + One electron energy = -8693.599790535094 + Coulomb energy = 2544.546685312167 + Exchange-Corr. energy = -167.975889184164 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000655462 + + Total iterative time = 21.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.969816D+01 Symmetry=ag + MO Center= -9.4D-32, 9.5D-32, -3.4D-32, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959537 5 Sb dyy 22 -0.702462 5 Sb dxx + 27 -0.257075 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.318249D+00 Symmetry=ag + MO Center= 2.2D-11, 2.2D-11, 2.2D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.208568 5 Sb s 3 0.696806 5 Sb s + 2 -0.264700 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.864519D+00 Symmetry=b1u + MO Center= -7.0D-22, -7.0D-22, -2.2D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171864 5 Sb pz 12 -0.693191 5 Sb pz + 9 -0.202893 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.864517D+00 Symmetry=b3u + MO Center= -2.2D-11, -7.0D-22, -7.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171864 5 Sb px 10 -0.693191 5 Sb px + 7 -0.202893 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.864516D+00 Symmetry=b2u + MO Center= -7.0D-22, -2.2D-11, -7.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171864 5 Sb py 11 -0.693191 5 Sb py + 8 -0.202893 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.412103D+00 Symmetry=ag + MO Center= 1.1D-27, 1.6D-27, -1.4D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026290 5 Sb dzz 28 -0.751219 5 Sb dxx + 27 -0.377247 5 Sb dzz 22 0.276135 5 Sb dxx + 31 -0.275070 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.412103D+00 Symmetry=b2g + MO Center= -2.2D-24, 2.6D-35, -2.0D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840253 5 Sb dxz 24 -0.676446 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.412101D+00 Symmetry=b3g + MO Center= 2.6D-35, -2.2D-24, -2.0D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840253 5 Sb dyz 26 -0.676446 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.412100D+00 Symmetry=b1g + MO Center= -2.0D-24, -2.0D-24, 2.9D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840253 5 Sb dxy 23 -0.676446 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.412100D+00 Symmetry=ag + MO Center= 2.1D-27, -1.0D-27, 3.8D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026245 5 Sb dyy 28 -0.751341 5 Sb dxx + 25 -0.377230 5 Sb dyy 22 0.276180 5 Sb dxx + 33 -0.274905 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.132300D-01 Symmetry=ag + MO Center= -6.6D-10, -6.6D-10, -6.6D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687628 5 Sb s 4 0.514962 5 Sb s + 6 0.358415 5 Sb s 3 0.239671 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.290714D-01 Symmetry=b1u + MO Center= -1.1D-19, -1.1D-19, 6.7D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.920881 5 Sb pz 15 -0.453479 5 Sb pz + 21 -0.214866 5 Sb pz 12 0.204153 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.290563D-01 Symmetry=b3u + MO Center= 6.6D-10, -1.1D-19, -1.1D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.920932 5 Sb px 13 -0.453495 5 Sb px + 19 -0.214808 5 Sb px 10 0.204160 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.290412D-01 Symmetry=b2u + MO Center= -1.1D-19, 6.6D-10, -1.1D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.920982 5 Sb py 14 -0.453512 5 Sb py + 20 -0.214750 5 Sb py 11 0.204167 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.170527D-01 Symmetry=ag + MO Center= 5.2D-25, -1.8D-25, 1.3D-24, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.887370 5 Sb s 5 -1.906699 5 Sb s + 34 -1.181847 5 Sb dxx 37 -1.182012 5 Sb dyy + 39 -1.181683 5 Sb dzz 28 -0.473983 5 Sb dxx + 31 -0.473930 5 Sb dyy 33 -0.474035 5 Sb dzz + 4 -0.404835 5 Sb s 3 -0.342569 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.438310D-01 Symmetry=b1u + MO Center= 9.2D-21, 9.2D-21, -1.5D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.353598 5 Sb pz 18 1.172774 5 Sb pz + 15 -0.390542 5 Sb pz 12 0.168517 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.438782D-01 Symmetry=b3u + MO Center= -1.5D-12, 9.3D-21, 9.3D-21, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.353607 5 Sb px 16 1.172735 5 Sb px + 13 -0.390522 5 Sb px 10 0.168508 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.439255D-01 Symmetry=b2u + MO Center= 9.3D-21, -1.6D-12, 9.3D-21, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.353616 5 Sb py 17 1.172696 5 Sb py + 14 -0.390503 5 Sb py 11 0.168500 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.243625D-01 Symmetry=ag + MO Center= 3.3D-26, -7.0D-27, -5.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007425 5 Sb dzz 34 -0.737231 5 Sb dxx + 33 -0.323720 5 Sb dzz 37 -0.269649 5 Sb dyy + 28 0.237131 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.243649D-01 Symmetry=b2g + MO Center= 4.1D-35, -1.9D-36, 4.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806171 5 Sb dxz 30 -0.580626 5 Sb dxz + 24 0.194758 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.243771D-01 Symmetry=b3g + MO Center= 5.7D-38, 8.9D-35, 4.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806171 5 Sb dyz 32 -0.580625 5 Sb dyz + 26 0.194758 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.243892D-01 Symmetry=b1g + MO Center= 4.1D-35, 6.9D-36, 2.0D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806171 5 Sb dxy 29 -0.580624 5 Sb dxy + 23 0.194757 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.243916D-01 Symmetry=ag + MO Center= 1.1D-26, 4.1D-26, 1.1D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007096 5 Sb dyy 34 -0.737501 5 Sb dxx + 31 -0.323883 5 Sb dyy 39 -0.270141 5 Sb dzz + 28 0.236947 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.435960D-01 Symmetry=ag + MO Center= -1.0D-25, -1.5D-27, -9.4D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.891917 5 Sb s 34 -2.627216 5 Sb dxx + 37 -2.627230 5 Sb dyy 39 -2.627202 5 Sb dzz + 28 -1.030339 5 Sb dxx 31 -1.030335 5 Sb dyy + 33 -1.030344 5 Sb dzz 5 0.700446 5 Sb s + 4 -0.476344 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.969545D+01 Symmetry=ag + MO Center= 3.2D-31, -3.4D-31, 1.3D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959556 5 Sb dyy 22 -0.702477 5 Sb dxx + 27 -0.257078 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.311589D+00 Symmetry=ag + MO Center= 2.3D-09, 2.3D-09, 2.3D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.197058 5 Sb s 3 0.695749 5 Sb s + 2 -0.264531 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.857438D+00 Symmetry=b1u + MO Center= -8.1D-18, -8.1D-18, -2.3D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.172589 5 Sb pz 12 -0.693498 5 Sb pz + 9 -0.202976 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.857436D+00 Symmetry=b3u + MO Center= -2.3D-09, -8.1D-18, -8.1D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172589 5 Sb px 10 -0.693498 5 Sb px + 7 -0.202976 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.857434D+00 Symmetry=b2u + MO Center= -8.1D-18, -2.3D-09, -8.1D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172589 5 Sb py 11 -0.693498 5 Sb py + 8 -0.202976 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.402296D+00 Symmetry=ag + MO Center= 4.5D-23, 1.6D-23, -6.1D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029442 5 Sb dzz 28 -0.753516 5 Sb dxx + 27 -0.378259 5 Sb dzz 22 0.276872 5 Sb dxx + 31 -0.275926 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.402296D+00 Symmetry=b2g + MO Center= 2.4D-19, -2.3D-28, 2.4D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845900 5 Sb dxz 24 -0.678258 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.402294D+00 Symmetry=b3g + MO Center= -2.3D-28, 2.4D-19, 2.4D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845900 5 Sb dyz 26 -0.678258 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.402292D+00 Symmetry=b1g + MO Center= 2.4D-19, 2.4D-19, -2.4D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.845901 5 Sb dxy 23 -0.678259 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.402292D+00 Symmetry=ag + MO Center= -4.1D-23, 5.5D-23, -1.5D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029392 5 Sb dyy 28 -0.753655 5 Sb dxx + 25 -0.378240 5 Sb dyy 22 0.276923 5 Sb dxx + 33 -0.275737 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.208532D-01 Symmetry=ag + MO Center= -7.2D-10, -7.2D-10, -7.2D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.600893 5 Sb s 6 0.579571 5 Sb s + 5 0.543398 5 Sb s 3 0.230591 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.220498D-01 Symmetry=b1u + MO Center= -3.8D-19, -3.8D-19, 7.1D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.750513 5 Sb pz 21 -0.399313 5 Sb pz + 15 -0.394045 5 Sb pz 12 0.178209 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.220309D-01 Symmetry=b3u + MO Center= 7.1D-10, -3.8D-19, -3.8D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.750582 5 Sb px 19 -0.399242 5 Sb px + 13 -0.394069 5 Sb px 10 0.178220 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.220119D-01 Symmetry=b2u + MO Center= -3.8D-19, 7.1D-10, -3.8D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.750652 5 Sb py 20 -0.399172 5 Sb py + 14 -0.394093 5 Sb py 11 0.178230 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.061998D-01 Symmetry=ag + MO Center= -1.6D-09, -1.6D-09, -1.5D-09, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.775460 5 Sb s 5 -1.967150 5 Sb s + 34 -1.140600 5 Sb dxx 37 -1.140687 5 Sb dyy + 39 -1.140513 5 Sb dzz 28 -0.436228 5 Sb dxx + 31 -0.436202 5 Sb dyy 33 -0.436255 5 Sb dzz + 4 -0.380822 5 Sb s 3 -0.350778 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.892221D-01 Symmetry=b1u + MO Center= 7.7D-20, 7.7D-20, 1.5D-09, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.311084 5 Sb pz 18 1.288461 5 Sb pz + 15 -0.448549 5 Sb pz 12 0.194585 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.892663D-01 Symmetry=b3u + MO Center= 1.6D-09, 8.3D-20, 8.3D-20, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.311106 5 Sb px 16 1.288421 5 Sb px + 13 -0.448528 5 Sb px 10 0.194575 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.893105D-01 Symmetry=b2u + MO Center= 8.3D-20, 1.6D-09, 8.3D-20, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.311127 5 Sb py 17 1.288380 5 Sb py + 14 -0.448506 5 Sb py 11 0.194566 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.680265D-01 Symmetry=ag + MO Center= -2.1D-25, -3.3D-26, 1.7D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007470 5 Sb dzz 34 -0.737393 5 Sb dxx + 33 -0.313611 5 Sb dzz 37 -0.269803 5 Sb dyy + 28 0.229649 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.680286D-01 Symmetry=b2g + MO Center= -2.5D-34, 3.9D-35, -1.5D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806399 5 Sb dxz 30 -0.562419 5 Sb dxz + 24 0.188041 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.680386D-01 Symmetry=b3g + MO Center= 2.2D-37, -2.0D-35, -7.7D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806399 5 Sb dyz 32 -0.562418 5 Sb dyz + 26 0.188040 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.680487D-01 Symmetry=b1g + MO Center= -8.6D-34, -1.3D-33, -3.5D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806399 5 Sb dxy 29 -0.562417 5 Sb dxy + 23 0.188040 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.680508D-01 Symmetry=ag + MO Center= -4.6D-26, 4.4D-26, 1.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007306 5 Sb dyy 34 -0.737525 5 Sb dxx + 31 -0.313685 5 Sb dyy 39 -0.270054 5 Sb dzz + 28 0.229563 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.808513D-01 Symmetry=ag + MO Center= 7.4D-24, 1.2D-23, 5.0D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.944960 5 Sb s 34 -2.638616 5 Sb dxx + 37 -2.638623 5 Sb dyy 39 -2.638610 5 Sb dzz + 28 -1.027840 5 Sb dxx 31 -1.027837 5 Sb dyy + 33 -1.027842 5 Sb dzz 5 0.667542 5 Sb s + 4 -0.468598 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.990 0.990 0.990 0.999 0.990 0.990 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.990 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7530 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.500010 -14.796794 -5.703216 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.499583 -14.796458 -5.703125 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.500438 -14.797131 -5.703307 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-2 Method XC Functional + Hartree-Fock (Exact) Exchange 0.21 + Becke 1997-2 Exchange Functional 1.00 + Becke 1997-2 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.421 -0.122 8.131 + 2 2 24 26 b3g -0.421 -0.122 8.131 + 3 2 24 27 b2g -0.421 -0.122 8.132 + 4 1 27 28 b2g -0.229 0.117 9.418 + 5 1 26 28 b3g -0.229 0.117 9.418 + 6 1 25 28 b1g -0.229 0.117 9.419 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.93E-01 0.10+100 10.1 + 2 12 0 0.14E-01 0.27E-01 10.8 + 3 18 0 0.16E-02 0.54E-03 10.8 + 4 24 6 0.10E-03 0.22E-05 10.8 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6317.028994407092 a.u. + = 3.7530 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.267883674 a.u. 7.2895 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X -0.00006 Y -0.00003 Z 0.54656 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05335 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.21983 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05890 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.19713 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.19713 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.93184 + ---------------------------------------------------------------------------- + Root 2 b3g 0.267902743 a.u. 7.2900 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X -0.54665 Y 0.00006 Z -0.00006 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05337 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19712 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16099 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16092 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19714 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93183 + ---------------------------------------------------------------------------- + Root 3 b2g 0.267921808 a.u. 7.2905 eV + = 3.7567 + ---------------------------------------------------------------------------- + Transition Moments X 0.00006 Y 0.54674 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05339 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19712 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19713 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05893 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.21991 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93182 + ---------------------------------------------------------------------------- + Root 4 b2g 0.294996011 a.u. 8.0273 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X -0.00005 Y -0.98445 Z -0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19059 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99924 + ---------------------------------------------------------------------------- + Root 5 b3g 0.295011214 a.u. 8.0277 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.98475 Y -0.00005 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19072 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99924 + ---------------------------------------------------------------------------- + Root 6 b1g 0.295026422 a.u. 8.0281 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X -0.00005 Y -0.00003 Z 0.98506 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19085 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99925 + + Target root = 1 + Target symmetry = none + Ground state energy = -6317.028994407092 + Excitation energy = 0.267883673825 + Excited state energy = -6316.761110733267 + + + Task times cpu: 66.4s wall: 66.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.269 + Becke 1997-3 Exchange Functional 1.000 + Becke 1997-3 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1924.9 + Time prior to 1st pass: 1924.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.8527693002 -6.31D+03 1.78D-02 5.17D-01 1927.6 + 8.19D-03 5.08D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6314.8723880694 -1.96D-02 3.21D-03 2.30D-03 1930.4 + 2.92D-03 1.92D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6314.8724654382 -7.74D-05 6.62D-04 2.94D-04 1933.1 + 3.51D-03 6.38D-04 + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6314.8727168771 -2.51D-04 3.50D-04 6.64D-06 1935.9 + 2.67D-03 5.46D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6314.8726437492 7.31D-05 1.37D-04 1.72D-06 1938.8 + 5.12D-04 1.68D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6314.8726450831 -1.33D-06 1.72D-05 2.56D-08 1941.6 + 1.87D-04 1.78D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6314.8726453429 -2.60D-07 1.59D-06 3.58D-10 1944.5 + 1.57D-05 1.96D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -6314.8726453361 6.75D-09 3.04D-07 2.45D-11 1947.2 + 9.49D-07 6.10D-11 + + + Total DFT energy = -6314.872645336144 + One electron energy = -8692.589350222723 + Coulomb energy = 2543.502986231569 + Exchange-Corr. energy = -165.786281344990 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000662987 + + Total iterative time = 22.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.971283D+01 Symmetry=ag + MO Center= -2.2D-28, 4.6D-28, -1.2D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959262 5 Sb dyy 22 -0.702260 5 Sb dxx + 27 -0.257002 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.357071D+00 Symmetry=ag + MO Center= 2.9D-28, 3.2D-28, 3.5D-28, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190259 5 Sb s 3 0.697064 5 Sb s + 2 -0.264017 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.891193D+00 Symmetry=b1u + MO Center= -3.6D-22, -3.6D-22, 1.4D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170850 5 Sb pz 12 -0.693385 5 Sb pz + 9 -0.203130 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.891191D+00 Symmetry=b3u + MO Center= 1.4D-12, -3.6D-22, -3.6D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170850 5 Sb px 10 -0.693385 5 Sb px + 7 -0.203130 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.891190D+00 Symmetry=b2u + MO Center= -3.6D-22, 1.4D-12, -3.6D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170850 5 Sb py 11 -0.693385 5 Sb py + 8 -0.203130 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.421111D+00 Symmetry=ag + MO Center= -6.7D-26, -2.5D-26, 9.3D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025537 5 Sb dzz 28 -0.750641 5 Sb dxx + 27 -0.377651 5 Sb dzz 22 0.276422 5 Sb dxx + 31 -0.274895 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.421111D+00 Symmetry=b2g + MO Center= -3.3D-22, 6.8D-34, -3.2D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838889 5 Sb dxz 24 -0.677165 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.421109D+00 Symmetry=b3g + MO Center= 6.8D-34, -3.3D-22, -3.2D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838889 5 Sb dyz 26 -0.677166 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.421108D+00 Symmetry=b1g + MO Center= -3.2D-22, -3.2D-22, 7.0D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838889 5 Sb dxy 23 -0.677166 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.421108D+00 Symmetry=ag + MO Center= 6.2D-26, -8.5D-26, 2.3D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025477 5 Sb dyy 28 -0.750805 5 Sb dxx + 25 -0.377629 5 Sb dyy 22 0.276482 5 Sb dxx + 33 -0.274673 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.260257D-01 Symmetry=ag + MO Center= -1.2D-09, -1.2D-09, -1.2D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671786 5 Sb s 4 0.497992 5 Sb s + 6 0.396018 5 Sb s 3 0.236174 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.385113D-01 Symmetry=b1u + MO Center= -2.9D-19, -2.9D-19, 1.2D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.908135 5 Sb pz 15 -0.450807 5 Sb pz + 21 -0.229505 5 Sb pz 12 0.203372 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.384963D-01 Symmetry=b3u + MO Center= 1.2D-09, -2.8D-19, -2.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.908187 5 Sb px 13 -0.450824 5 Sb px + 19 -0.229447 5 Sb px 10 0.203380 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.384812D-01 Symmetry=b2u + MO Center= -2.8D-19, 1.2D-09, -2.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.908238 5 Sb py 14 -0.450841 5 Sb py + 20 -0.229388 5 Sb py 11 0.203387 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.136917D-01 Symmetry=ag + MO Center= 1.1D-25, -7.7D-25, -7.7D-25, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.888080 5 Sb s 5 -1.928200 5 Sb s + 34 -1.182516 5 Sb dxx 37 -1.182660 5 Sb dyy + 39 -1.182371 5 Sb dzz 28 -0.457520 5 Sb dxx + 31 -0.457474 5 Sb dyy 33 -0.457567 5 Sb dzz + 4 -0.378465 5 Sb s 3 -0.343235 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.575708D-01 Symmetry=b1u + MO Center= 2.3D-20, 2.3D-20, -5.0D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.351194 5 Sb pz 18 1.182679 5 Sb pz + 15 -0.396554 5 Sb pz 12 0.171479 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.576194D-01 Symmetry=b3u + MO Center= -5.0D-12, 2.3D-20, 2.3D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.351204 5 Sb px 16 1.182640 5 Sb px + 13 -0.396534 5 Sb px 10 0.171470 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.576679D-01 Symmetry=b2u + MO Center= 2.3D-20, -5.0D-12, 2.3D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.351214 5 Sb py 17 1.182600 5 Sb py + 14 -0.396514 5 Sb py 11 0.171461 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.315469D-01 Symmetry=ag + MO Center= -2.0D-25, -2.6D-26, 1.2D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007361 5 Sb dzz 34 -0.737215 5 Sb dxx + 33 -0.326092 5 Sb dzz 37 -0.269668 5 Sb dyy + 28 0.238844 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.315492D-01 Symmetry=b2g + MO Center= 8.3D-35, -2.9D-36, -1.5D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806091 5 Sb dxz 30 -0.584855 5 Sb dxz + 24 0.196614 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.315610D-01 Symmetry=b3g + MO Center= 2.8D-37, 8.2D-35, -1.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806091 5 Sb dyz 32 -0.584855 5 Sb dyz + 26 0.196613 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.315728D-01 Symmetry=b1g + MO Center= -4.3D-35, 4.1D-35, -2.9D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806091 5 Sb dxy 29 -0.584854 5 Sb dxy + 23 0.196613 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.315751D-01 Symmetry=ag + MO Center= 1.7D-25, -7.8D-26, 1.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007072 5 Sb dyy 34 -0.737453 5 Sb dxx + 31 -0.326229 5 Sb dyy 39 -0.270098 5 Sb dzz + 28 0.238688 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.688770D-01 Symmetry=ag + MO Center= 7.5D-25, 1.2D-24, 7.5D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.880428 5 Sb s 34 -2.624303 5 Sb dxx + 37 -2.624315 5 Sb dyy 39 -2.624290 5 Sb dzz + 28 -1.030458 5 Sb dxx 31 -1.030454 5 Sb dyy + 33 -1.030462 5 Sb dzz 5 0.709394 5 Sb s + 4 -0.475051 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.971017D+01 Symmetry=ag + MO Center= 7.4D-30, -9.6D-30, 2.3D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959279 5 Sb dyy 22 -0.702272 5 Sb dxx + 27 -0.257006 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.349674D+00 Symmetry=ag + MO Center= 1.4D-11, 1.4D-11, 1.4D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.181708 5 Sb s 3 0.696339 5 Sb s + 2 -0.263882 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.882920D+00 Symmetry=b1u + MO Center= -4.4D-22, -4.4D-22, -1.4D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171455 5 Sb pz 12 -0.693655 5 Sb pz + 9 -0.203206 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.882918D+00 Symmetry=b3u + MO Center= -1.4D-11, -4.4D-22, -4.4D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171455 5 Sb px 10 -0.693655 5 Sb px + 7 -0.203206 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.882916D+00 Symmetry=b2u + MO Center= -4.4D-22, -1.4D-11, -4.4D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171455 5 Sb py 11 -0.693655 5 Sb py + 8 -0.203206 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.410871D+00 Symmetry=ag + MO Center= -8.3D-27, -1.6D-27, 1.1D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028811 5 Sb dzz 28 -0.753061 5 Sb dxx + 27 -0.378712 5 Sb dzz 22 0.277207 5 Sb dxx + 31 -0.275750 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.410871D+00 Symmetry=b2g + MO Center= -2.6D-23, 2.3D-34, -2.6D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.844771 5 Sb dxz 24 -0.679073 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.410869D+00 Symmetry=b3g + MO Center= 2.3D-34, -2.6D-23, -2.6D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.844772 5 Sb dyz 26 -0.679073 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.410868D+00 Symmetry=b1g + MO Center= -2.6D-23, -2.6D-23, 2.3D-34, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844772 5 Sb dxy 23 -0.679073 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.410867D+00 Symmetry=ag + MO Center= 4.3D-27, -4.5D-27, 8.9D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028764 5 Sb dyy 28 -0.753189 5 Sb dxx + 25 -0.378695 5 Sb dyy 22 0.277254 5 Sb dxx + 33 -0.275575 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.209361D-01 Symmetry=ag + MO Center= 9.3D-28, 3.4D-28, 1.7D-28, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.715722 5 Sb s 5 0.561086 5 Sb s + 4 0.550380 5 Sb s 3 0.226654 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.105466D-01 Symmetry=b1u + MO Center= 2.9D-24, 2.9D-24, -5.9D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.654459 5 Sb pz 21 -0.493954 5 Sb pz + 15 -0.361739 5 Sb pz 12 0.164506 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.105245D-01 Symmetry=b3u + MO Center= -5.9D-14, 2.9D-24, 2.9D-24, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.654547 5 Sb px 19 -0.493870 5 Sb px + 13 -0.361770 5 Sb px 10 0.164520 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.105025D-01 Symmetry=b2u + MO Center= 2.9D-24, -5.9D-14, 2.9D-24, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.654635 5 Sb py 20 -0.493786 5 Sb py + 14 -0.361801 5 Sb py 11 0.164534 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.255650D-02 Symmetry=ag + MO Center= -3.7D-27, 9.0D-29, -2.9D-27, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.141285 5 Sb s 5 -1.909018 5 Sb s + 34 -1.308675 5 Sb dxx 37 -1.308730 5 Sb dyy + 39 -1.308620 5 Sb dzz 28 -0.519607 5 Sb dxx + 31 -0.519590 5 Sb dyy 33 -0.519624 5 Sb dzz + 4 -0.449909 5 Sb s 3 -0.354711 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.623089D-01 Symmetry=b1u + MO Center= -2.0D-25, -2.0D-25, -9.3D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.339818 5 Sb pz 21 1.278440 5 Sb pz + 15 -0.477713 5 Sb pz 12 0.208143 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.623513D-01 Symmetry=b3u + MO Center= -9.3D-14, -2.1D-25, -2.1D-25, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.339775 5 Sb px 19 1.278472 5 Sb px + 13 -0.477690 5 Sb px 10 0.208132 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.623937D-01 Symmetry=b2u + MO Center= -2.1D-25, -9.3D-14, -2.1D-25, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.339732 5 Sb py 20 1.278504 5 Sb py + 14 -0.477666 5 Sb py 11 0.208121 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.993622D-01 Symmetry=ag + MO Center= 7.4D-29, 6.4D-29, -1.2D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007446 5 Sb dzz 34 -0.737379 5 Sb dxx + 33 -0.315631 5 Sb dzz 37 -0.269826 5 Sb dyy + 28 0.231117 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.993644D-01 Symmetry=b2g + MO Center= -6.4D-39, 1.3D-39, -8.8D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806367 5 Sb dxz 30 -0.566032 5 Sb dxz + 24 0.189649 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.993752D-01 Symmetry=b3g + MO Center= 8.5D-41, -1.6D-39, 4.9D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806367 5 Sb dyz 32 -0.566031 5 Sb dyz + 26 0.189649 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.993859D-01 Symmetry=b1g + MO Center= 5.6D-39, 6.9D-40, 4.2D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806367 5 Sb dxy 29 -0.566030 5 Sb dxy + 23 0.189649 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.993881D-01 Symmetry=ag + MO Center= -9.3D-30, 1.6D-28, -3.5D-30, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007295 5 Sb dyy 34 -0.737514 5 Sb dxx + 31 -0.315694 5 Sb dyy 39 -0.270022 5 Sb dzz + 28 0.231046 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.934963D-01 Symmetry=ag + MO Center= -4.4D-28, -2.9D-27, 1.6D-27, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.642697 5 Sb s 34 -2.570902 5 Sb dxx + 37 -2.570913 5 Sb dyy 39 -2.570890 5 Sb dzz + 28 -1.021902 5 Sb dxx 31 -1.021898 5 Sb dyy + 33 -1.021906 5 Sb dzz 5 0.798468 5 Sb s + 4 -0.491579 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.980 0.980 0.980 0.998 0.980 0.980 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.980 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7531 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.724635 -15.001318 -5.723318 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.724192 -15.000969 -5.723222 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.725079 -15.001666 -5.723413 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-3 Method XC Functional + Hartree-Fock (Exact) Exchange 0.27 + Becke 1997-3 Exchange Functional 1.00 + Becke 1997-3 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.421 -0.111 8.446 + 2 2 24 26 b3g -0.421 -0.111 8.447 + 3 2 24 27 b2g -0.421 -0.111 8.447 + 4 1 27 28 b2g -0.238 0.114 9.583 + 5 1 26 28 b3g -0.238 0.114 9.584 + 6 1 25 28 b1g -0.239 0.114 9.584 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.91E-01 0.10+100 10.6 + 2 12 0 0.25E-01 0.29E-01 11.4 + 3 18 3 0.15E-02 0.17E-02 11.5 + 4 21 6 0.68E-04 0.13E-05 9.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6314.872645336144 a.u. + = 3.7531 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.257810584 a.u. 7.0154 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00034 Y 0.00017 Z -0.59007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05984 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.06662 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22215 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05952 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19921 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19921 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92200 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.10446 + ---------------------------------------------------------------------------- + Root 2 b3g 0.257828901 a.u. 7.0159 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X -0.59018 Y 0.00034 Z -0.00034 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05987 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19920 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.06688 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16268 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16262 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19921 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92197 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.10446 + ---------------------------------------------------------------------------- + Root 3 b2g 0.257847214 a.u. 7.0164 eV + = 3.7521 + ---------------------------------------------------------------------------- + Transition Moments X 0.00034 Y 0.59029 Z 0.00017 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05990 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19920 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19921 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.06714 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05954 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22222 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92195 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.10446 + ---------------------------------------------------------------------------- + Root 4 b2g 0.287877329 a.u. 7.8335 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y 0.94292 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17063 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99710 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.06736 + ---------------------------------------------------------------------------- + Root 5 b3g 0.287892107 a.u. 7.8339 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.94324 Y -0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17076 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99711 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.06713 + ---------------------------------------------------------------------------- + Root 6 b1g 0.287906892 a.u. 7.8343 eV + = 3.7526 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z -0.94356 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17088 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99713 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.06691 + + Target root = 1 + Target symmetry = none + Ground state energy = -6314.872645336144 + Excitation energy = 0.257810583682 + Excited state energy = -6314.614834752462 + + + Task times cpu: 67.4s wall: 67.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.000 + Becke 1997-D Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 1992.3 + Time prior to 1st pass: 1992.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.8231127135 -6.32D+03 2.81D-02 1.53D+00 1995.0 + 1.77D-02 1.52D+00 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6318.8505897106 -2.75D-02 9.12D-03 8.13D-03 1997.7 + 5.97D-03 6.41D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6318.8560999224 -5.51D-03 2.04D-03 1.98D-03 2000.4 + 2.96D-03 2.94D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6318.8572128206 -1.11D-03 7.14D-04 1.88D-05 2003.3 + 2.69D-03 4.60D-05 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6318.8572593050 -4.65D-05 2.10D-04 5.25D-06 2006.1 + 2.12D-04 7.55D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6318.8572636127 -4.31D-06 2.94D-05 7.30D-08 2008.9 + 7.33D-05 1.21D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6318.8572638891 -2.76D-07 1.97D-06 1.59D-10 2011.6 + 8.26D-06 8.32D-10 + + + Total DFT energy = -6318.857263889101 + One electron energy = -8694.406577514346 + Coulomb energy = 2545.377527662775 + Exchange-Corr. energy = -169.828214037529 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000647105 + + Total iterative time = 19.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946190D+01 Symmetry=ag + MO Center= -5.5D-28, 7.0D-28, -2.0D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959662 5 Sb dyy 22 -0.702555 5 Sb dxx + 27 -0.257107 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.114665D+00 Symmetry=ag + MO Center= 2.3D-27, 2.4D-27, 2.3D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.230328 5 Sb s 3 0.695317 5 Sb s + 2 -0.266491 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.705487D+00 Symmetry=b1u + MO Center= -5.1D-22, -5.1D-22, 1.6D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.172654 5 Sb pz 12 -0.693639 5 Sb pz + 9 -0.202957 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.705486D+00 Symmetry=b3u + MO Center= 1.6D-12, -5.1D-22, -5.1D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172654 5 Sb px 10 -0.693639 5 Sb px + 7 -0.202957 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.705484D+00 Symmetry=b2u + MO Center= -5.1D-22, 1.6D-12, -5.1D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172654 5 Sb py 11 -0.693639 5 Sb py + 8 -0.202957 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.335304D+00 Symmetry=ag + MO Center= -9.1D-26, -3.3D-26, 1.3D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026552 5 Sb dzz 28 -0.751391 5 Sb dxx + 27 -0.377032 5 Sb dzz 22 0.275971 5 Sb dxx + 31 -0.275160 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.335304D+00 Symmetry=b2g + MO Center= -4.7D-22, 1.2D-33, -4.6D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840711 5 Sb dxz 24 -0.676057 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.335302D+00 Symmetry=b3g + MO Center= 1.2D-33, -4.7D-22, -4.6D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840712 5 Sb dyz 26 -0.676057 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.335301D+00 Symmetry=b1g + MO Center= -4.6D-22, -4.6D-22, 1.2D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840712 5 Sb dxy 23 -0.676057 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.335300D+00 Symmetry=ag + MO Center= 8.4D-26, -1.1D-25, 3.1D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026495 5 Sb dyy 28 -0.751544 5 Sb dxx + 25 -0.377012 5 Sb dyy 22 0.276027 5 Sb dxx + 33 -0.274953 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.644208D-01 Symmetry=ag + MO Center= -3.5D-10, -3.5D-10, -3.5D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697649 5 Sb s 4 0.551052 5 Sb s + 6 0.317332 5 Sb s 3 0.245101 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.012906D-01 Symmetry=b1u + MO Center= -5.3D-20, -5.3D-20, 3.5D-10, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.936200 5 Sb pz 15 -0.457216 5 Sb pz + 12 0.205687 5 Sb pz 21 -0.197070 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.012752D-01 Symmetry=b3u + MO Center= 3.5D-10, -5.3D-20, -5.3D-20, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.936248 5 Sb px 13 -0.457232 5 Sb px + 10 0.205694 5 Sb px 19 -0.197014 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.012598D-01 Symmetry=b2u + MO Center= -5.3D-20, 3.5D-10, -5.3D-20, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.936296 5 Sb py 14 -0.457247 5 Sb py + 11 0.205701 5 Sb py 20 -0.196958 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.027680D-01 Symmetry=ag + MO Center= -8.0D-10, -7.9D-10, -4.4D-09, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.715609 5 Sb s 5 -1.912481 5 Sb s + 34 -1.104068 5 Sb dxx 37 -1.104279 5 Sb dyy + 39 -1.103857 5 Sb dzz 28 -0.449760 5 Sb dxx + 31 -0.449693 5 Sb dyy 33 -0.449828 5 Sb dzz + 4 -0.396229 5 Sb s 3 -0.340228 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.270294D-01 Symmetry=b1u + MO Center= 3.8D-19, 3.8D-19, 4.4D-09, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.356301 5 Sb pz 18 1.160571 5 Sb pz + 15 -0.383735 5 Sb pz 12 0.165450 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.270769D-01 Symmetry=b3u + MO Center= 7.9D-10, 7.2D-20, 7.2D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.356309 5 Sb px 16 1.160532 5 Sb px + 13 -0.383716 5 Sb px 10 0.165442 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.271245D-01 Symmetry=b2u + MO Center= 7.2D-20, 7.9D-10, 7.2D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.356318 5 Sb py 17 1.160494 5 Sb py + 14 -0.383697 5 Sb py 11 0.165433 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.889641D-01 Symmetry=ag + MO Center= -7.8D-26, -2.4D-26, -8.4D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007463 5 Sb dzz 34 -0.737226 5 Sb dxx + 33 -0.322913 5 Sb dzz 37 -0.269604 5 Sb dyy + 28 0.236567 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.889665D-01 Symmetry=b2g + MO Center= -2.4D-33, 2.6D-36, -1.8D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806195 5 Sb dxz 30 -0.579203 5 Sb dxz + 24 0.194121 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.889787D-01 Symmetry=b3g + MO Center= 4.2D-35, -2.4D-33, -1.7D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806195 5 Sb dyz 32 -0.579202 5 Sb dyz + 26 0.194120 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.889909D-01 Symmetry=b1g + MO Center= -1.7D-34, -2.3D-34, 2.6D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806195 5 Sb dxy 29 -0.579201 5 Sb dxy + 23 0.194120 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.889933D-01 Symmetry=ag + MO Center= 3.7D-26, 2.0D-26, -1.4D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007086 5 Sb dyy 34 -0.737526 5 Sb dxx + 31 -0.323104 5 Sb dyy 39 -0.270193 5 Sb dzz + 28 0.236349 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.971135D-01 Symmetry=ag + MO Center= 2.3D-24, 5.7D-25, 1.3D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.009190 5 Sb s 34 -2.646123 5 Sb dxx + 37 -2.646136 5 Sb dyy 39 -2.646109 5 Sb dzz + 28 -1.001042 5 Sb dxx 31 -1.001038 5 Sb dyy + 33 -1.001047 5 Sb dzz 5 0.603233 5 Sb s + 4 -0.415783 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.945928D+01 Symmetry=ag + MO Center= -1.3D-27, 1.8D-27, -5.1D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959682 5 Sb dyy 22 -0.702576 5 Sb dxx + 27 -0.257106 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.110820D+00 Symmetry=ag + MO Center= 2.8D-11, 2.8D-11, 2.8D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.217477 5 Sb s 3 0.694205 5 Sb s + 2 -0.266363 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.701679D+00 Symmetry=b1u + MO Center= -2.5D-21, -2.5D-21, -2.6D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173918 5 Sb pz 12 -0.694147 5 Sb pz + 9 -0.203088 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.701677D+00 Symmetry=b3u + MO Center= -2.6D-11, -2.5D-21, -2.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173918 5 Sb px 10 -0.694147 5 Sb px + 7 -0.203088 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.701676D+00 Symmetry=b2u + MO Center= -2.5D-21, -2.6D-11, -2.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173918 5 Sb py 11 -0.694147 5 Sb py + 8 -0.203088 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.325389D+00 Symmetry=ag + MO Center= -2.1D-25, -7.6D-26, 2.9D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029977 5 Sb dzz 28 -0.753859 5 Sb dxx + 27 -0.378125 5 Sb dzz 22 0.276756 5 Sb dxx + 31 -0.276119 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.325389D+00 Symmetry=b2g + MO Center= -8.8D-22, 1.5D-32, -8.9D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.846833 5 Sb dxz 24 -0.678009 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.325387D+00 Symmetry=b3g + MO Center= 1.5D-32, -8.8D-22, -8.9D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.846833 5 Sb dyz 26 -0.678009 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.325385D+00 Symmetry=b1g + MO Center= -8.9D-22, -8.9D-22, 1.5D-32, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.846834 5 Sb dxy 23 -0.678009 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.325385D+00 Symmetry=ag + MO Center= 1.9D-25, -2.6D-25, 7.1D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029898 5 Sb dyy 28 -0.754075 5 Sb dxx + 25 -0.378096 5 Sb dyy 22 0.276836 5 Sb dxx + 33 -0.275823 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.904821D-01 Symmetry=ag + MO Center= 6.5D-27, 7.6D-27, 9.0D-27, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.752537 5 Sb s 4 0.648460 5 Sb s + 5 0.458964 5 Sb s 3 0.223588 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.551692D-01 Symmetry=b1u + MO Center= -1.1D-21, -1.1D-21, -2.5D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.705280 5 Sb pz 21 -0.444630 5 Sb pz + 15 -0.376322 5 Sb pz 12 0.170325 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.551504D-01 Symmetry=b3u + MO Center= -2.5D-13, -1.1D-21, -1.1D-21, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.705356 5 Sb px 19 -0.444555 5 Sb px + 13 -0.376349 5 Sb px 10 0.170336 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.551316D-01 Symmetry=b2u + MO Center= -1.1D-21, -2.5D-13, -1.1D-21, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.705433 5 Sb py 20 -0.444479 5 Sb py + 14 -0.376375 5 Sb py 11 0.170348 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 4.380759D-02 Symmetry=ag + MO Center= -2.3D-09, -2.3D-09, -2.0D-09, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.763333 5 Sb s 5 -1.970051 5 Sb s + 34 -1.144705 5 Sb dxx 37 -1.144772 5 Sb dyy + 39 -1.144637 5 Sb dzz 28 -0.452204 5 Sb dxx + 31 -0.452184 5 Sb dyy 33 -0.452224 5 Sb dzz + 4 -0.424811 5 Sb s 3 -0.358852 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.461934D-01 Symmetry=b1u + MO Center= 6.9D-20, 6.9D-20, 2.0D-09, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.313744 5 Sb pz 21 1.296413 5 Sb pz + 15 -0.460130 5 Sb pz 12 0.199701 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.462365D-01 Symmetry=b3u + MO Center= 2.3D-09, 8.0D-20, 8.0D-20, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.313703 5 Sb px 19 1.296438 5 Sb px + 13 -0.460108 5 Sb px 10 0.199691 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.462796D-01 Symmetry=b2u + MO Center= 8.0D-20, 2.3D-09, 8.0D-20, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.313662 5 Sb py 20 1.296464 5 Sb py + 14 -0.460086 5 Sb py 11 0.199681 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.312834D-01 Symmetry=ag + MO Center= 7.5D-26, 2.8D-27, 3.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007459 5 Sb dzz 34 -0.737420 5 Sb dxx + 33 -0.311930 5 Sb dzz 37 -0.269843 5 Sb dyy + 28 0.228396 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.312853D-01 Symmetry=b2g + MO Center= -3.3D-36, -1.3D-35, -5.9D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806420 5 Sb dxz 30 -0.559383 5 Sb dxz + 24 0.186833 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.312940D-01 Symmetry=b3g + MO Center= -1.3D-35, -1.4D-35, -4.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806420 5 Sb dyz 32 -0.559382 5 Sb dyz + 26 0.186832 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.313027D-01 Symmetry=b1g + MO Center= -2.8D-34, -2.8D-34, 9.7D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806420 5 Sb dxy 29 -0.559380 5 Sb dxy + 23 0.186832 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.313045D-01 Symmetry=ag + MO Center= -5.3D-27, -4.2D-26, 2.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007341 5 Sb dyy 34 -0.737516 5 Sb dxx + 31 -0.311979 5 Sb dyy 39 -0.270021 5 Sb dzz + 28 0.228337 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.337439D-01 Symmetry=ag + MO Center= 6.0D-25, -4.4D-24, -3.4D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.914007 5 Sb s 34 -2.622930 5 Sb dxx + 37 -2.622932 5 Sb dyy 39 -2.622928 5 Sb dzz + 28 -0.985647 5 Sb dxx 31 -0.985646 5 Sb dyy + 33 -0.985648 5 Sb dzz 5 0.627242 5 Sb s + 4 -0.400361 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.996 0.983 0.983 0.983 0.996 0.983 0.983 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.983 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7591 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.358124 -14.563408 -5.794716 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.357715 -14.563087 -5.794628 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.358534 -14.563730 -5.794804 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 97-D Method XC Functional + Becke 1997-D Exchange Functional 1.00 + Becke 1997-D Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.390 -0.155 6.403 + 2 2 24 26 b3g -0.390 -0.155 6.404 + 3 2 24 27 b2g -0.390 -0.155 6.404 + 4 1 27 28 b2g -0.201 0.103 8.273 + 5 1 26 28 b3g -0.201 0.103 8.273 + 6 1 25 28 b1g -0.201 0.103 8.274 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.90E-01 0.10+100 6.5 + 2 12 0 0.18E-01 0.26E-01 6.5 + 3 18 0 0.59E-03 0.71E-03 6.6 + 4 24 6 0.59E-05 0.37E-06 6.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6318.857263889101 a.u. + = 3.7591 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.288562680 a.u. 7.8522 eV + = 3.7588 + ---------------------------------------------------------------------------- + Transition Moments X 0.00005 Y 0.00002 Z -0.76042 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.11124 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.30416 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22709 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06085 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.20364 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.20365 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.87517 + ---------------------------------------------------------------------------- + Root 2 b3g 0.288577454 a.u. 7.8526 eV + = 3.7588 + ---------------------------------------------------------------------------- + Transition Moments X -0.76145 Y 0.00005 Z -0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.11155 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.20352 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.30563 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16621 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16614 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.20354 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.87473 + ---------------------------------------------------------------------------- + Root 3 b2g 0.288592182 a.u. 7.8530 eV + = 3.7588 + ---------------------------------------------------------------------------- + Transition Moments X -0.00005 Y -0.76249 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.11186 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.20341 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.20342 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.30710 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06080 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22692 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.87430 + ---------------------------------------------------------------------------- + Root 4 b2g 0.298081851 a.u. 8.1112 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X -0.00011 Y -0.81270 Z -0.00006 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13125 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.07011 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.07010 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.95140 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.07820 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.27882 + ---------------------------------------------------------------------------- + Root 5 b3g 0.298090536 a.u. 8.1115 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.81400 Y -0.00011 Z 0.00011 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13168 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.06975 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.95188 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.05697 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.05693 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.06974 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.27749 + ---------------------------------------------------------------------------- + Root 6 b1g 0.298099265 a.u. 8.1117 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X -0.00011 Y -0.00006 Z 0.81530 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.13210 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.95235 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.07739 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.06940 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.06939 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.27617 + + Target root = 1 + Target symmetry = none + Ground state energy = -6318.857263889101 + Excitation energy = 0.288562680182 + Excited state energy = -6318.568701208919 + + + Task times cpu: 47.9s wall: 52.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.000 + Becke 1997GGA-1 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2040.2 + Time prior to 1st pass: 2040.2 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6320.0365876522 -6.32D+03 3.02D-02 1.72D+00 2043.0 + 1.85D-02 1.71D+00 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6320.0696113838 -3.30D-02 9.23D-03 9.78D-03 2045.6 + 6.67D-03 8.20D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6320.0767021859 -7.09D-03 2.04D-03 2.08D-03 2048.4 + 3.11D-03 3.02D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6320.0777971371 -1.09D-03 7.05D-04 1.97D-05 2051.1 + 2.93D-03 5.85D-05 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6320.0778522879 -5.52D-05 2.07D-04 4.87D-06 2053.8 + 2.07D-04 7.35D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6320.0778557881 -3.50D-06 5.55D-05 2.01D-07 2056.5 + 1.42D-04 2.14D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6320.0778563834 -5.95D-07 2.76D-06 2.68D-10 2059.2 + 1.32D-05 9.80D-10 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -6320.0778563684 1.50D-08 9.34D-07 1.67D-10 2061.8 + 1.21D-06 3.44D-10 + + + Total DFT energy = -6320.077856368442 + One electron energy = -8695.352199525310 + Coulomb energy = 2546.356568996761 + Exchange-Corr. energy = -171.082225839893 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000639815 + + Total iterative time = 21.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.951272D+01 Symmetry=ag + MO Center= 7.9D-28, -4.0D-28, 3.8D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959884 5 Sb dyy 22 -0.702718 5 Sb dxx + 27 -0.257166 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.132562D+00 Symmetry=ag + MO Center= 2.7D-09, 2.7D-09, 2.7D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.235066 5 Sb s 3 0.695102 5 Sb s + 2 -0.266579 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.722797D+00 Symmetry=b1u + MO Center= -9.2D-18, -9.2D-18, -2.7D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173332 5 Sb pz 12 -0.693465 5 Sb pz + 9 -0.202823 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.722795D+00 Symmetry=b3u + MO Center= -2.7D-09, -9.2D-18, -9.2D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173332 5 Sb px 10 -0.693465 5 Sb px + 7 -0.202823 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.722794D+00 Symmetry=b2u + MO Center= -9.2D-18, -2.7D-09, -9.2D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173332 5 Sb py 11 -0.693465 5 Sb py + 8 -0.202823 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.349394D+00 Symmetry=ag + MO Center= -2.7D-23, -9.8D-24, 3.8D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027202 5 Sb dzz 28 -0.751879 5 Sb dxx + 27 -0.376720 5 Sb dzz 22 0.275747 5 Sb dxx + 31 -0.275322 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.349394D+00 Symmetry=b2g + MO Center= -1.5D-19, 1.5D-28, -1.5D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841884 5 Sb dxz 24 -0.675501 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.349393D+00 Symmetry=b3g + MO Center= 1.5D-28, -1.5D-19, -1.5D-19, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841884 5 Sb dyz 26 -0.675501 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.349391D+00 Symmetry=b1g + MO Center= -1.5D-19, -1.5D-19, 1.6D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841885 5 Sb dxy 23 -0.675501 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.349391D+00 Symmetry=ag + MO Center= 2.5D-23, -3.3D-23, 9.4D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027153 5 Sb dyy 28 -0.752013 5 Sb dxx + 25 -0.376703 5 Sb dyy 22 0.275796 5 Sb dxx + 33 -0.275141 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.678172D-01 Symmetry=ag + MO Center= -7.2D-10, -7.2D-10, -7.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.702010 5 Sb s 4 0.555953 5 Sb s + 6 0.285051 5 Sb s 3 0.245884 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.039116D-01 Symmetry=b1u + MO Center= -7.4D-20, -7.4D-20, 7.2D-10, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.949997 5 Sb pz 15 -0.460689 5 Sb pz + 12 0.206900 5 Sb pz 21 -0.180849 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.038964D-01 Symmetry=b3u + MO Center= 7.2D-10, -6.5D-20, -6.5D-20, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.950042 5 Sb px 13 -0.460704 5 Sb px + 10 0.206907 5 Sb px 19 -0.180796 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.038813D-01 Symmetry=b2u + MO Center= -6.5D-20, 7.1D-10, -6.5D-20, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.950088 5 Sb py 14 -0.460719 5 Sb py + 11 0.206913 5 Sb py 20 -0.180742 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.113316D-01 Symmetry=ag + MO Center= 1.5D-25, -2.8D-25, 5.2D-25, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.684324 5 Sb s 5 -1.908958 5 Sb s + 34 -1.090133 5 Sb dxx 37 -1.090384 5 Sb dyy + 39 -1.089881 5 Sb dzz 28 -0.449002 5 Sb dxx + 31 -0.448922 5 Sb dyy 33 -0.449082 5 Sb dzz + 4 -0.400462 5 Sb s 3 -0.339682 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.301442D-01 Symmetry=b1u + MO Center= -3.5D-20, -3.5D-20, -7.7D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.358557 5 Sb pz 18 1.149295 5 Sb pz + 15 -0.377516 5 Sb pz 12 0.162465 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.301914D-01 Symmetry=b3u + MO Center= -6.6D-12, -2.8D-20, -2.8D-20, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.358565 5 Sb px 16 1.149257 5 Sb px + 13 -0.377497 5 Sb px 10 0.162457 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.302387D-01 Symmetry=b2u + MO Center= -2.8D-20, -6.6D-12, -2.8D-20, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.358572 5 Sb py 17 1.149220 5 Sb py + 14 -0.377479 5 Sb py 11 0.162449 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.852441D-01 Symmetry=ag + MO Center= -1.5D-25, 3.8D-27, -3.4D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007524 5 Sb dzz 34 -0.737229 5 Sb dxx + 33 -0.320843 5 Sb dzz 37 -0.269564 5 Sb dyy + 28 0.235082 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.852465D-01 Symmetry=b2g + MO Center= -1.1D-34, -1.9D-36, -1.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806254 5 Sb dxz 30 -0.575521 5 Sb dxz + 24 0.192527 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.852589D-01 Symmetry=b3g + MO Center= 1.7D-36, -1.1D-34, -9.9D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806254 5 Sb dyz 32 -0.575520 5 Sb dyz + 26 0.192526 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.852713D-01 Symmetry=b1g + MO Center= -9.6D-35, -4.0D-35, -5.9D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806254 5 Sb dxy 29 -0.575519 5 Sb dxy + 23 0.192526 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.852737D-01 Symmetry=ag + MO Center= 1.8D-26, 4.4D-26, -3.8D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007090 5 Sb dyy 34 -0.737571 5 Sb dxx + 31 -0.321066 5 Sb dyy 39 -0.270250 5 Sb dzz + 28 0.234828 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.944869D-01 Symmetry=ag + MO Center= -9.9D-26, -4.7D-25, -1.8D-25, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.034572 5 Sb s 34 -2.650638 5 Sb dxx + 37 -2.650651 5 Sb dyy 39 -2.650624 5 Sb dzz + 28 -0.998572 5 Sb dxx 31 -0.998568 5 Sb dyy + 33 -0.998577 5 Sb dzz 5 0.589230 5 Sb s + 4 -0.408671 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.951006D+01 Symmetry=ag + MO Center= 2.1D-29, -8.9D-30, 6.7D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959904 5 Sb dyy 22 -0.702741 5 Sb dxx + 27 -0.257163 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.129447D+00 Symmetry=ag + MO Center= 9.8D-29, 1.0D-28, 9.7D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.219788 5 Sb s 3 0.693774 5 Sb s + 2 -0.266403 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.719870D+00 Symmetry=b1u + MO Center= -1.3D-25, -1.3D-25, 2.5D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174665 5 Sb pz 12 -0.694000 5 Sb pz + 9 -0.202961 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.719869D+00 Symmetry=b3u + MO Center= 2.5D-14, -1.3D-25, -1.3D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174665 5 Sb px 10 -0.694000 5 Sb px + 7 -0.202961 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.719867D+00 Symmetry=b2u + MO Center= -1.3D-25, 2.5D-14, -1.3D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174665 5 Sb py 11 -0.694000 5 Sb py + 8 -0.202961 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.340030D+00 Symmetry=ag + MO Center= -3.3D-29, -9.2D-30, 2.3D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030935 5 Sb dzz 28 -0.754557 5 Sb dxx + 27 -0.377912 5 Sb dzz 22 0.276599 5 Sb dxx + 31 -0.276379 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.340030D+00 Symmetry=b2g + MO Center= -1.1D-25, 4.7D-39, -1.1D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848550 5 Sb dxz 24 -0.677627 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.340028D+00 Symmetry=b3g + MO Center= 4.5D-39, -1.1D-25, -1.1D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848550 5 Sb dyz 26 -0.677627 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.340026D+00 Symmetry=b1g + MO Center= -1.1D-25, -1.1D-25, 4.5D-39, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848550 5 Sb dxy 23 -0.677627 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.340026D+00 Symmetry=ag + MO Center= 2.3D-29, -4.3D-29, 4.1D-30, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030855 5 Sb dyy 28 -0.754778 5 Sb dxx + 25 -0.377882 5 Sb dyy 22 0.276680 5 Sb dxx + 33 -0.276076 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.844126D-01 Symmetry=ag + MO Center= -2.7D-09, -2.7D-09, -2.7D-09, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.735710 5 Sb s 4 0.663229 5 Sb s + 5 0.459159 5 Sb s 3 0.225207 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.482100D-01 Symmetry=b1u + MO Center= -1.3D-18, -1.3D-18, 2.6D-09, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.708333 5 Sb pz 21 -0.441609 5 Sb pz + 15 -0.376348 5 Sb pz 12 0.170078 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.481909D-01 Symmetry=b3u + MO Center= 2.6D-09, -1.3D-18, -1.3D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.708408 5 Sb px 19 -0.441534 5 Sb px + 13 -0.376374 5 Sb px 10 0.170090 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.481719D-01 Symmetry=b2u + MO Center= -1.3D-18, 2.6D-09, -1.3D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.708484 5 Sb py 20 -0.441460 5 Sb py + 14 -0.376400 5 Sb py 11 0.170101 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 5.193922D-02 Symmetry=ag + MO Center= -5.2D-09, -5.2D-09, -4.8D-09, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.771439 5 Sb s 5 -1.960710 5 Sb s + 34 -1.148246 5 Sb dxx 37 -1.148315 5 Sb dyy + 39 -1.148178 5 Sb dzz 28 -0.461332 5 Sb dxx + 31 -0.461311 5 Sb dyy 33 -0.461352 5 Sb dzz + 4 -0.438447 5 Sb s 3 -0.358974 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.514460D-01 Symmetry=b1u + MO Center= 3.2D-19, 3.2D-19, 4.8D-09, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.312087 5 Sb pz 21 1.297442 5 Sb pz + 15 -0.458247 5 Sb pz 12 0.198604 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.514889D-01 Symmetry=b3u + MO Center= 5.2D-09, 3.4D-19, 3.4D-19, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.312046 5 Sb px 19 1.297468 5 Sb px + 13 -0.458225 5 Sb px 10 0.198594 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.515319D-01 Symmetry=b2u + MO Center= 3.4D-19, 5.2D-09, 3.4D-19, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.312005 5 Sb py 20 1.297493 5 Sb py + 14 -0.458203 5 Sb py 11 0.198584 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.375942D-01 Symmetry=ag + MO Center= -1.1D-26, 4.3D-26, -2.8D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007477 5 Sb dzz 34 -0.737427 5 Sb dxx + 33 -0.308784 5 Sb dzz 37 -0.269845 5 Sb dyy + 28 0.226095 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.375961D-01 Symmetry=b2g + MO Center= -3.0D-33, 2.9D-34, -3.6D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806447 5 Sb dxz 30 -0.553743 5 Sb dxz + 24 0.184530 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.376051D-01 Symmetry=b3g + MO Center= -2.9D-34, -2.4D-33, -6.6D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806447 5 Sb dyz 32 -0.553742 5 Sb dyz + 26 0.184530 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.376142D-01 Symmetry=b1g + MO Center= -5.9D-33, -2.6D-33, 3.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806447 5 Sb dxy 29 -0.553741 5 Sb dxy + 23 0.184530 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.376161D-01 Symmetry=ag + MO Center= -2.1D-25, 4.3D-25, -1.9D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007353 5 Sb dyy 34 -0.737531 5 Sb dxx + 31 -0.308836 5 Sb dyy 39 -0.270027 5 Sb dzz + 28 0.226034 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.379840D-01 Symmetry=ag + MO Center= 2.5D-23, 1.7D-23, 1.4D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.906635 5 Sb s 34 -2.618755 5 Sb dxx + 37 -2.618759 5 Sb dyy 39 -2.618752 5 Sb dzz + 28 -0.974381 5 Sb dxx 31 -0.974380 5 Sb dyy + 33 -0.974383 5 Sb dzz 5 0.617410 5 Sb s + 4 -0.381639 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.996 0.981 0.981 0.981 0.996 0.981 0.981 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.981 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7594 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.153979 -14.380718 -5.773261 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.153584 -14.380413 -5.773170 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.154373 -14.381022 -5.773352 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1997GGA-1 Method XC Potential + Becke 1997GGA-1 Exchange Functional 1.00 + Becke 1997GGA-1 Correlation Potential 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.384 -0.148 6.427 + 2 2 24 26 b3g -0.384 -0.148 6.428 + 3 2 24 27 b2g -0.384 -0.148 6.428 + 4 1 27 28 b2g -0.204 0.111 8.577 + 5 1 26 28 b3g -0.204 0.111 8.578 + 6 1 25 28 b1g -0.204 0.111 8.578 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.85E-01 0.10+100 5.9 + 2 12 0 0.22E-01 0.22E-01 6.6 + 3 18 3 0.63E-03 0.11E-02 6.6 + 4 21 6 0.25E-04 0.53E-06 5.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6320.077856368442 a.u. + = 3.7594 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.281884278 a.u. 7.6705 eV + = 3.7584 + ---------------------------------------------------------------------------- + Transition Moments X -0.00007 Y -0.00004 Z -0.57894 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06299 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.08549 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.23430 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06279 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.21010 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.21011 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.91670 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.05661 + ---------------------------------------------------------------------------- + Root 2 b3g 0.281903931 a.u. 7.6710 eV + = 3.7584 + ---------------------------------------------------------------------------- + Transition Moments X -0.57911 Y -0.00007 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06303 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.21009 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.08586 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.17158 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.17150 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.21010 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.91666 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.05662 + ---------------------------------------------------------------------------- + Root 3 b2g 0.281923577 a.u. 7.6715 eV + = 3.7584 + ---------------------------------------------------------------------------- + Transition Moments X 0.00007 Y -0.57927 Z 0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06307 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.21008 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.21009 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.08623 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06279 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.23436 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.91662 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.05662 + ---------------------------------------------------------------------------- + Root 4 b2g 0.306038353 a.u. 8.3277 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X -0.00018 Y -0.97469 Z -0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19383 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99560 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.07059 + ---------------------------------------------------------------------------- + Root 5 b3g 0.306051505 a.u. 8.3281 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.97508 Y -0.00018 Z 0.00018 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19399 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99563 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.07028 + ---------------------------------------------------------------------------- + Root 6 b1g 0.306064663 a.u. 8.3284 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X -0.00018 Y -0.00009 Z 0.97547 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.19416 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99566 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.06998 + + Target root = 1 + Target symmetry = none + Ground state energy = -6320.077856368442 + Excitation energy = 0.281884278111 + Excited state energy = -6319.795972090330 + + + Task times cpu: 48.0s wall: 53.0s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.220 + Becke 1998 Exchange Functional 1.000 + Becke 1998 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2088.3 + Time prior to 1st pass: 2088.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.4330542714 -6.32D+03 2.00D-02 7.11D-01 2091.0 + 8.06D-03 6.98D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.4543433557 -2.13D-02 4.79D-03 3.14D-03 2093.8 + 3.19D-03 2.52D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.4554731942 -1.13D-03 1.07D-03 5.64D-04 2096.5 + 1.68D-03 7.28D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.4557412733 -2.68D-04 2.10D-04 3.51D-06 2099.3 + 1.14D-03 1.63D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.4557551928 -1.39D-05 5.23D-05 4.71D-07 2102.0 + 1.97D-04 8.06D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.4557557353 -5.43D-07 1.14D-05 8.31D-09 2104.8 + 6.36D-05 1.98D-08 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6315.4557558622 -1.27D-07 3.14D-06 5.77D-10 2107.7 + 9.56D-06 5.90D-10 + + + Total DFT energy = -6315.455755862228 + One electron energy = -8692.740645289345 + Coulomb energy = 2543.654119296009 + Exchange-Corr. energy = -166.369229868892 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000661060 + + Total iterative time = 19.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.965708D+01 Symmetry=ag + MO Center= 1.4D-30, -3.6D-30, 8.8D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959216 5 Sb dyy 22 -0.702225 5 Sb dxx + 27 -0.256990 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.302634D+00 Symmetry=ag + MO Center= -4.4D-29, -4.3D-29, -4.4D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.199694 5 Sb s 3 0.696708 5 Sb s + 2 -0.264796 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.848607D+00 Symmetry=b1u + MO Center= -2.8D-24, -2.8D-24, 2.4D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170763 5 Sb pz 12 -0.693641 5 Sb pz + 9 -0.203212 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.848606D+00 Symmetry=b3u + MO Center= 2.4D-14, -2.8D-24, -2.8D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170763 5 Sb px 10 -0.693641 5 Sb px + 7 -0.203212 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.848605D+00 Symmetry=b2u + MO Center= -2.8D-24, 2.4D-14, -2.8D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170763 5 Sb py 11 -0.693641 5 Sb py + 8 -0.203212 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.400235D+00 Symmetry=ag + MO Center= -5.1D-28, -1.8D-28, 6.9D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025284 5 Sb dzz 28 -0.750475 5 Sb dxx + 27 -0.377674 5 Sb dzz 22 0.276446 5 Sb dxx + 31 -0.274808 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.400235D+00 Symmetry=b2g + MO Center= -2.7D-24, 1.3D-37, -2.7D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838445 5 Sb dxz 24 -0.677211 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.400234D+00 Symmetry=b3g + MO Center= 1.3D-37, -2.7D-24, -2.7D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838445 5 Sb dyz 26 -0.677211 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.400232D+00 Symmetry=b1g + MO Center= -2.7D-24, -2.7D-24, 1.3D-37, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838445 5 Sb dxy 23 -0.677211 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.400232D+00 Symmetry=ag + MO Center= 4.7D-28, -6.9D-28, 1.7D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025235 5 Sb dyy 28 -0.750609 5 Sb dxx + 25 -0.377656 5 Sb dyy 22 0.276495 5 Sb dxx + 33 -0.274627 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.174174D-01 Symmetry=ag + MO Center= -6.9D-10, -6.9D-10, -6.9D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.683181 5 Sb s 4 0.507960 5 Sb s + 6 0.374510 5 Sb s 3 0.239037 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.332272D-01 Symmetry=b1u + MO Center= -1.2D-19, -1.2D-19, 6.9D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.911792 5 Sb pz 15 -0.452155 5 Sb pz + 21 -0.225321 5 Sb pz 12 0.204078 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.332120D-01 Symmetry=b3u + MO Center= 6.9D-10, -1.2D-19, -1.2D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.911844 5 Sb px 13 -0.452172 5 Sb px + 19 -0.225262 5 Sb px 10 0.204086 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.331968D-01 Symmetry=b2u + MO Center= -1.2D-19, 6.9D-10, -1.2D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.911895 5 Sb py 14 -0.452189 5 Sb py + 20 -0.225203 5 Sb py 11 0.204093 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.092132D-01 Symmetry=ag + MO Center= 1.1D-24, 1.2D-24, 4.6D-25, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.923957 5 Sb s 5 -1.906377 5 Sb s + 34 -1.198741 5 Sb dxx 37 -1.198892 5 Sb dyy + 39 -1.198590 5 Sb dzz 28 -0.478725 5 Sb dxx + 31 -0.478676 5 Sb dyy 33 -0.478774 5 Sb dzz + 4 -0.406897 5 Sb s 3 -0.343699 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.398285D-01 Symmetry=b1u + MO Center= 9.9D-21, 9.9D-21, -1.2D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.351898 5 Sb pz 18 1.179861 5 Sb pz + 15 -0.395238 5 Sb pz 12 0.170985 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.398759D-01 Symmetry=b3u + MO Center= -1.3D-12, 9.9D-21, 9.9D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.351908 5 Sb px 16 1.179821 5 Sb px + 13 -0.395218 5 Sb px 10 0.170976 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.399233D-01 Symmetry=b2u + MO Center= 9.9D-21, -1.3D-12, 9.9D-21, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.351918 5 Sb py 17 1.179782 5 Sb py + 14 -0.395198 5 Sb py 11 0.170967 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.234932D-01 Symmetry=ag + MO Center= 5.3D-28, 6.3D-26, 7.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007357 5 Sb dzz 34 -0.737193 5 Sb dxx + 33 -0.326854 5 Sb dzz 37 -0.269647 5 Sb dyy + 28 0.239416 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.234956D-01 Symmetry=b2g + MO Center= -1.9D-36, -2.0D-36, 4.8D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806063 5 Sb dxz 30 -0.586237 5 Sb dxz + 24 0.197185 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.235077D-01 Symmetry=b3g + MO Center= -5.4D-38, 4.5D-35, -1.9D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806063 5 Sb dyz 32 -0.586236 5 Sb dyz + 26 0.197185 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.235197D-01 Symmetry=b1g + MO Center= -1.3D-36, 4.0D-35, -2.0D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806063 5 Sb dxy 29 -0.586235 5 Sb dxy + 23 0.197184 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.235221D-01 Symmetry=ag + MO Center= 6.6D-26, -5.8D-26, 9.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007045 5 Sb dyy 34 -0.737451 5 Sb dxx + 31 -0.327007 5 Sb dyy 39 -0.270110 5 Sb dzz + 28 0.239243 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.434456D-01 Symmetry=ag + MO Center= -4.8D-25, -5.8D-25, -3.4D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.862039 5 Sb s 34 -2.620795 5 Sb dxx + 37 -2.620810 5 Sb dyy 39 -2.620781 5 Sb dzz + 28 -1.031446 5 Sb dxx 31 -1.031441 5 Sb dyy + 33 -1.031450 5 Sb dzz 5 0.717378 5 Sb s + 4 -0.479718 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.965435D+01 Symmetry=ag + MO Center= -7.0D-31, 3.5D-31, 3.0D-32, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959232 5 Sb dyy 22 -0.702239 5 Sb dxx + 27 -0.256994 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.296133D+00 Symmetry=ag + MO Center= -1.4D-29, -1.3D-29, -1.4D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190256 5 Sb s 3 0.695943 5 Sb s + 2 -0.264652 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.841414D+00 Symmetry=b1u + MO Center= -5.4D-25, -5.4D-25, 1.4D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171475 5 Sb pz 12 -0.693950 5 Sb pz + 9 -0.203297 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.841412D+00 Symmetry=b3u + MO Center= 1.4D-14, -5.4D-25, -5.4D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171475 5 Sb px 10 -0.693950 5 Sb px + 7 -0.203297 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.841410D+00 Symmetry=b2u + MO Center= -5.4D-25, 1.4D-14, -5.4D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171475 5 Sb py 11 -0.693950 5 Sb py + 8 -0.203297 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.390374D+00 Symmetry=ag + MO Center= -9.1D-29, -3.7D-29, 1.3D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028479 5 Sb dzz 28 -0.752814 5 Sb dxx + 27 -0.378708 5 Sb dzz 22 0.277203 5 Sb dxx + 31 -0.275665 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.390374D+00 Symmetry=b2g + MO Center= -4.9D-25, 1.0D-38, -4.9D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.844174 5 Sb dxz 24 -0.679065 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.390372D+00 Symmetry=b3g + MO Center= 1.0D-38, -4.9D-25, -4.9D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.844174 5 Sb dyz 26 -0.679065 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.390370D+00 Symmetry=b1g + MO Center= -4.9D-25, -4.9D-25, 1.0D-38, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844175 5 Sb dxy 23 -0.679066 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.390370D+00 Symmetry=ag + MO Center= 1.0D-28, -1.2D-28, 3.2D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028431 5 Sb dyy 28 -0.752948 5 Sb dxx + 25 -0.378691 5 Sb dyy 22 0.277252 5 Sb dxx + 33 -0.275483 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.232045D-01 Symmetry=ag + MO Center= 4.9D-29, 4.3D-29, 4.3D-29, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.589249 5 Sb s 5 0.565873 5 Sb s + 6 0.563311 5 Sb s 3 0.233209 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.193691D-01 Symmetry=b1u + MO Center= -5.0D-25, -5.0D-25, -2.8D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.751393 5 Sb pz 21 -0.398420 5 Sb pz + 15 -0.395914 5 Sb pz 12 0.179464 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.193498D-01 Symmetry=b3u + MO Center= -2.8D-15, -5.0D-25, -5.0D-25, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.751465 5 Sb px 19 -0.398347 5 Sb px + 13 -0.395938 5 Sb px 10 0.179475 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.193305D-01 Symmetry=b2u + MO Center= -5.0D-25, -2.8D-15, -5.0D-25, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.751537 5 Sb py 20 -0.398274 5 Sb py + 14 -0.395963 5 Sb py 11 0.179485 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.095225D-01 Symmetry=ag + MO Center= 3.6D-29, 6.7D-29, -4.0D-29, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.834209 5 Sb s 5 -1.952194 5 Sb s + 34 -1.165551 5 Sb dxx 37 -1.165638 5 Sb dyy + 39 -1.165464 5 Sb dzz 28 -0.451032 5 Sb dxx + 31 -0.451005 5 Sb dyy 33 -0.451059 5 Sb dzz + 4 -0.392214 5 Sb s 3 -0.350529 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.833686D-01 Symmetry=b1u + MO Center= 6.6D-26, 6.6D-26, -2.5D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.311358 5 Sb pz 18 1.287957 5 Sb pz + 15 -0.449714 5 Sb pz 12 0.195523 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.834130D-01 Symmetry=b3u + MO Center= -2.5D-15, 6.7D-26, 6.7D-26, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.311380 5 Sb px 16 1.287916 5 Sb px + 13 -0.449692 5 Sb px 10 0.195513 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.834574D-01 Symmetry=b2u + MO Center= 6.7D-26, -2.5D-15, 6.7D-26, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.311402 5 Sb py 17 1.287874 5 Sb py + 14 -0.449669 5 Sb py 11 0.195503 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.738535D-01 Symmetry=ag + MO Center= 1.0D-29, 1.4D-30, -6.8D-30, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007447 5 Sb dzz 34 -0.737367 5 Sb dxx + 33 -0.316699 5 Sb dzz 37 -0.269790 5 Sb dyy + 28 0.231915 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.738556D-01 Symmetry=b2g + MO Center= 1.8D-40, 4.1D-42, 2.0D-41, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806347 5 Sb dxz 30 -0.567961 5 Sb dxz + 24 0.190427 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.738660D-01 Symmetry=b3g + MO Center= 3.1D-41, -9.5D-42, -1.0D-40, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806347 5 Sb dyz 32 -0.567960 5 Sb dyz + 26 0.190427 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.738765D-01 Symmetry=b1g + MO Center= -4.0D-41, 4.3D-40, 2.9D-41, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806347 5 Sb dxy 29 -0.567959 5 Sb dxy + 23 0.190427 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.738786D-01 Symmetry=ag + MO Center= 5.4D-30, -4.5D-30, 2.1D-30, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007272 5 Sb dyy 34 -0.737509 5 Sb dxx + 31 -0.316779 5 Sb dyy 39 -0.270052 5 Sb dzz + 28 0.231822 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.800011D-01 Symmetry=ag + MO Center= 4.5D-27, 2.9D-26, 6.2D-27, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.907288 5 Sb s 34 -2.631621 5 Sb dxx + 37 -2.631629 5 Sb dyy 39 -2.631613 5 Sb dzz + 28 -1.032099 5 Sb dxx 31 -1.032096 5 Sb dyy + 33 -1.032102 5 Sb dzz 5 0.689839 5 Sb s + 4 -0.479635 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.992 0.992 0.992 0.999 0.992 0.992 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.992 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7521 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.621427 -14.933499 -5.687927 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.620988 -14.933152 -5.687836 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.621866 -14.933847 -5.688018 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke 1998 Method XC Functional + Hartree-Fock (Exact) Exchange 0.22 + Becke 1998 Exchange Functional 1.00 + Becke 1998 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.423 -0.119 8.268 + 2 2 24 26 b3g -0.423 -0.119 8.268 + 3 2 24 27 b2g -0.423 -0.119 8.269 + 4 1 27 28 b2g -0.233 0.109 9.317 + 5 1 26 28 b3g -0.233 0.109 9.318 + 6 1 25 28 b1g -0.233 0.109 9.318 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.94E-01 0.10+100 10.8 + 2 12 0 0.15E-01 0.25E-01 11.8 + 3 18 0 0.13E-02 0.55E-03 11.6 + 4 24 6 0.86E-04 0.14E-05 11.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.455755862228 a.u. + = 3.7521 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.265632734 a.u. 7.2282 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00014 Y 0.00007 Z -0.53450 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05059 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22057 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05910 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19779 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19779 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93127 + ---------------------------------------------------------------------------- + Root 2 b3g 0.265651426 a.u. 7.2287 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X -0.53461 Y 0.00014 Z -0.00014 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05062 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19778 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16153 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16146 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19780 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93126 + ---------------------------------------------------------------------------- + Root 3 b2g 0.265670113 a.u. 7.2293 eV + = 3.7552 + ---------------------------------------------------------------------------- + Transition Moments X 0.00014 Y 0.53473 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05064 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.19778 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.19779 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05912 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22064 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93125 + ---------------------------------------------------------------------------- + Root 4 b2g 0.290922469 a.u. 7.9164 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.98570 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18844 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99919 + ---------------------------------------------------------------------------- + Root 5 b3g 0.290937990 a.u. 7.9168 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.98601 Y -0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18857 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99919 + ---------------------------------------------------------------------------- + Root 6 b1g 0.290953515 a.u. 7.9173 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.98632 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18870 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99919 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.455755862228 + Excitation energy = 0.265632733974 + Excited state energy = -6315.190123128254 + + + Task times cpu: 67.1s wall: 68.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Perdew 1991 LDA Correlation Functional 0.500 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2155.4 + Time prior to 1st pass: 2155.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 17 vectors were symmetry contaminated + + Symmetry fudging + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6311.1444902079 -6.31D+03 1.29D-02 7.74D-01 2157.5 + 5.24D-03 7.66D-01 + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -6311.1598413423 -1.54D-02 1.86D-03 1.27D-03 2159.6 + 2.28D-03 7.21D-04 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -6311.1603724692 -5.31D-04 6.48D-04 9.37D-05 2161.7 + 4.29D-04 9.66D-05 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 4 -6311.1604179161 -4.54D-05 1.13D-04 1.07D-06 2163.8 + 1.99D-04 1.33D-06 + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -6311.1604199016 -1.99D-06 1.76D-05 1.31D-08 2165.9 + 4.01D-05 4.90D-08 + + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 6 -6311.1604199557 -5.40D-08 1.08D-06 1.67D-10 2167.9 + 1.48D-06 8.08D-11 + + + Total DFT energy = -6311.160419955671 + One electron energy = -8692.092421782882 + Coulomb energy = 2542.987188181674 + Exchange-Corr. energy = -162.055186354464 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000673862 + + Total iterative time = 12.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.005080D+01 Symmetry=ag + MO Center= 7.0D-30, -7.7D-30, 3.4D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959421 5 Sb dyy 22 -0.702368 5 Sb dxx + 27 -0.257052 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.573444D+00 Symmetry=ag + MO Center= 5.5D-10, 5.5D-10, 5.5D-10, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189636 5 Sb s 3 0.701351 5 Sb s + 2 -0.262662 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.064258D+00 Symmetry=b1u + MO Center= -6.0D-19, -6.0D-19, -5.4D-10, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170225 5 Sb pz 12 -0.692659 5 Sb pz + 9 -0.202878 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.064257D+00 Symmetry=b3u + MO Center= -5.4D-10, -6.0D-19, -6.0D-19, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170225 5 Sb px 10 -0.692660 5 Sb px + 7 -0.202878 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.064256D+00 Symmetry=b2u + MO Center= -6.0D-19, -5.4D-10, -6.0D-19, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170225 5 Sb py 11 -0.692660 5 Sb py + 8 -0.202878 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.505446D+00 Symmetry=ag + MO Center= -5.7D-24, -2.1D-24, 7.7D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025210 5 Sb dzz 28 -0.750482 5 Sb dxx + 27 -0.377171 5 Sb dzz 22 0.276100 5 Sb dxx + 31 -0.274727 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.505446D+00 Symmetry=b2g + MO Center= -6.9D-20, 2.1D-29, -6.9D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838343 5 Sb dxz 24 -0.676320 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.505444D+00 Symmetry=b3g + MO Center= 2.1D-29, -6.9D-20, -6.9D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838343 5 Sb dyz 26 -0.676320 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.505443D+00 Symmetry=b1g + MO Center= -6.9D-20, -6.9D-20, 2.1D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838344 5 Sb dxy 23 -0.676320 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.505443D+00 Symmetry=ag + MO Center= 5.4D-24, -7.4D-24, 2.0D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025196 5 Sb dyy 28 -0.750519 5 Sb dxx + 25 -0.377166 5 Sb dyy 22 0.276113 5 Sb dxx + 33 -0.274678 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.824480D-01 Symmetry=ag + MO Center= 9.8D-11, 9.8D-11, 9.8D-11, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663586 5 Sb s 4 0.473093 5 Sb s + 6 0.447783 5 Sb s 3 0.232574 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.705226D-01 Symmetry=b1u + MO Center= 3.1D-20, 3.1D-20, -1.1D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.890370 5 Sb pz 15 -0.445969 5 Sb pz + 21 -0.249662 5 Sb pz 12 0.201255 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.705082D-01 Symmetry=b3u + MO Center= -1.1D-10, 3.1D-20, 3.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.890424 5 Sb px 13 -0.445987 5 Sb px + 19 -0.249601 5 Sb px 10 0.201263 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.704937D-01 Symmetry=b2u + MO Center= 3.1D-20, -1.1D-10, 3.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.890479 5 Sb py 14 -0.446005 5 Sb py + 20 -0.249540 5 Sb py 11 0.201271 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.274448D-01 Symmetry=ag + MO Center= 9.4D-10, 9.4D-10, 7.7D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.047433 5 Sb s 5 -1.909426 5 Sb s + 34 -1.256588 5 Sb dxx 37 -1.256705 5 Sb dyy + 39 -1.256471 5 Sb dzz 28 -0.491406 5 Sb dxx + 31 -0.491368 5 Sb dyy 33 -0.491444 5 Sb dzz + 4 -0.406442 5 Sb s 3 -0.346298 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.654578D-01 Symmetry=b1u + MO Center= -1.0D-20, -1.0D-20, -7.7D-10, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347617 5 Sb pz 18 1.196116 5 Sb pz + 15 -0.403862 5 Sb pz 12 0.174689 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.655045D-01 Symmetry=b3u + MO Center= -9.4D-10, -1.1D-20, -1.1D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.347628 5 Sb px 16 1.196075 5 Sb px + 13 -0.403841 5 Sb px 10 0.174680 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.655512D-01 Symmetry=b2u + MO Center= -1.1D-20, -9.4D-10, -1.1D-20, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.347639 5 Sb py 17 1.196035 5 Sb py + 14 -0.403821 5 Sb py 11 0.174671 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.699066D-01 Symmetry=ag + MO Center= -2.1D-26, -2.3D-26, -1.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007328 5 Sb dzz 34 -0.737211 5 Sb dxx + 33 -0.327076 5 Sb dzz 37 -0.269686 5 Sb dyy + 28 0.239554 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.699089D-01 Symmetry=b2g + MO Center= 5.1D-35, -1.1D-38, -4.2D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806057 5 Sb dxz 30 -0.586611 5 Sb dxz + 24 0.197071 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.699205D-01 Symmetry=b3g + MO Center= 2.3D-39, -5.4D-36, -9.4D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806057 5 Sb dyz 32 -0.586610 5 Sb dyz + 26 0.197070 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.699321D-01 Symmetry=b1g + MO Center= 4.0D-35, -1.2D-36, -4.8D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806057 5 Sb dxy 29 -0.586609 5 Sb dxy + 23 0.197070 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.699344D-01 Symmetry=ag + MO Center= -9.7D-27, -3.7D-26, 8.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007067 5 Sb dyy 34 -0.737428 5 Sb dxx + 31 -0.327203 5 Sb dyy 39 -0.270069 5 Sb dzz + 28 0.239411 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.029824D-01 Symmetry=ag + MO Center= 5.1D-24, 1.9D-24, 1.9D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.781174 5 Sb s 34 -2.613216 5 Sb dxx + 37 -2.613229 5 Sb dyy 39 -2.613203 5 Sb dzz + 28 -1.079190 5 Sb dxx 31 -1.079185 5 Sb dyy + 33 -1.079194 5 Sb dzz 5 0.813972 5 Sb s + 4 -0.571761 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.004789D+01 Symmetry=ag + MO Center= -5.6D-29, 7.4D-29, -2.1D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959436 5 Sb dyy 22 -0.702382 5 Sb dxx + 27 -0.257054 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.563169D+00 Symmetry=ag + MO Center= 5.7D-12, 5.7D-12, 5.7D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.180858 5 Sb s 3 0.700644 5 Sb s + 2 -0.262548 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.052047D+00 Symmetry=b1u + MO Center= -9.9D-23, -9.9D-23, -5.1D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170770 5 Sb pz 12 -0.692940 5 Sb pz + 9 -0.202964 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.052046D+00 Symmetry=b3u + MO Center= -5.1D-12, -9.9D-23, -9.9D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170770 5 Sb px 10 -0.692940 5 Sb px + 7 -0.202964 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.052044D+00 Symmetry=b2u + MO Center= -9.9D-23, -5.1D-12, -9.9D-23, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170770 5 Sb py 11 -0.692940 5 Sb py + 8 -0.202964 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.492196D+00 Symmetry=ag + MO Center= -2.9D-27, -8.3D-28, 3.6D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028983 5 Sb dzz 28 -0.753245 5 Sb dxx + 27 -0.378403 5 Sb dzz 22 0.277002 5 Sb dxx + 31 -0.275738 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.492196D+00 Symmetry=b2g + MO Center= -4.2D-23, 1.6D-34, -4.2D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845110 5 Sb dxz 24 -0.678530 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.492194D+00 Symmetry=b3g + MO Center= 1.6D-34, -4.2D-23, -4.2D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845110 5 Sb dyz 26 -0.678530 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.492192D+00 Symmetry=b1g + MO Center= -4.2D-23, -4.2D-23, 1.6D-34, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.845110 5 Sb dxy 23 -0.678530 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.492192D+00 Symmetry=ag + MO Center= 2.4D-27, -3.7D-27, 9.2D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028970 5 Sb dyy 28 -0.753281 5 Sb dxx + 25 -0.378399 5 Sb dyy 22 0.277016 5 Sb dxx + 33 -0.275688 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.407806D-01 Symmetry=ag + MO Center= 8.9D-11, 8.9D-11, 8.9D-11, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.642344 5 Sb s 4 0.529741 5 Sb s + 6 0.521040 5 Sb s 3 0.236958 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-5.771827D-02 Symmetry=b1u + MO Center= 1.3D-21, 1.3D-21, -8.1D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.686198 5 Sb pz 21 -0.463354 5 Sb pz + 15 -0.374043 5 Sb pz 12 0.169860 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-5.769537D-02 Symmetry=b3u + MO Center= -8.1D-11, 1.3D-21, 1.3D-21, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.686286 5 Sb px 19 -0.463268 5 Sb px + 13 -0.374074 5 Sb px 10 0.169873 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-5.767247D-02 Symmetry=b2u + MO Center= 1.3D-21, -8.1D-11, 1.3D-21, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.686373 5 Sb py 20 -0.463183 5 Sb py + 14 -0.374105 5 Sb py 11 0.169887 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.585342D-01 Symmetry=ag + MO Center= 8.7D-10, 8.7D-10, 7.7D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.187135 5 Sb s 5 -1.878374 5 Sb s + 34 -1.321724 5 Sb dxx 37 -1.321799 5 Sb dyy + 39 -1.321650 5 Sb dzz 28 -0.531338 5 Sb dxx + 31 -0.531316 5 Sb dyy 33 -0.531361 5 Sb dzz + 4 -0.446977 5 Sb s 3 -0.348179 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 2.064413D-01 Symmetry=b1u + MO Center= -8.2D-22, -8.2D-22, -7.8D-10, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.323850 5 Sb pz 21 1.289847 5 Sb pz + 15 -0.469900 5 Sb pz 12 0.204525 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 2.064840D-01 Symmetry=b3u + MO Center= -8.8D-10, -9.2D-22, -9.2D-22, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.323805 5 Sb px 19 1.289878 5 Sb px + 13 -0.469875 5 Sb px 10 0.204514 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 2.065267D-01 Symmetry=b2u + MO Center= -9.2D-22, -8.8D-10, -9.2D-22, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.323759 5 Sb py 20 1.289908 5 Sb py + 14 -0.469850 5 Sb py 11 0.204502 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.563223D-01 Symmetry=ag + MO Center= 1.1D-26, 3.1D-27, -2.9D-31, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007479 5 Sb dzz 34 -0.737360 5 Sb dxx + 33 -0.315024 5 Sb dzz 37 -0.269788 5 Sb dyy + 28 0.230702 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.563247D-01 Symmetry=b2g + MO Center= 4.5D-36, -1.1D-37, -3.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806378 5 Sb dxz 30 -0.564972 5 Sb dxz + 24 0.189060 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.563369D-01 Symmetry=b3g + MO Center= -1.6D-40, 4.7D-36, 2.0D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806378 5 Sb dyz 32 -0.564971 5 Sb dyz + 26 0.189060 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.563492D-01 Symmetry=b1g + MO Center= 4.1D-36, -1.6D-36, -1.1D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806378 5 Sb dxy 29 -0.564970 5 Sb dxy + 23 0.189059 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.563516D-01 Symmetry=ag + MO Center= 3.1D-27, 9.9D-27, 1.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007273 5 Sb dyy 34 -0.737541 5 Sb dxx + 31 -0.315120 5 Sb dyy 39 -0.270063 5 Sb dzz + 28 0.230595 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.422606D-01 Symmetry=ag + MO Center= 1.5D-24, 2.3D-25, -1.7D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.656830 5 Sb s 34 -2.584064 5 Sb dxx + 37 -2.584080 5 Sb dyy 39 -2.584048 5 Sb dzz + 28 -1.068291 5 Sb dxx 31 -1.068286 5 Sb dyy + 33 -1.068296 5 Sb dzz 5 0.847979 5 Sb s + 4 -0.571447 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.987 0.987 0.987 1.000 0.987 0.987 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.987 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7510 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.879319 -15.264460 -5.614859 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.878858 -15.264095 -5.614762 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.879781 -15.264825 -5.614955 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Becke half-and-half Method XC Potential + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Perdew 1991 LDA Correlation Functional 0.50 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.441 -0.058 10.424 + 2 2 24 26 b3g -0.441 -0.058 10.424 + 3 2 24 27 b2g -0.441 -0.058 10.425 + 4 1 27 28 b2g -0.270 0.127 10.828 + 5 1 26 28 b3g -0.271 0.127 10.829 + 6 1 25 28 b1g -0.271 0.127 10.829 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.97E-01 0.10+100 7.2 + 2 12 0 0.25E-01 0.33E-01 7.6 + 3 18 0 0.25E-02 0.14E-02 7.7 + 4 24 3 0.15E-03 0.28E-05 7.7 + 5 27 6 0.13E-04 0.82E-08 7.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6311.160419955671 a.u. + = 3.7510 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.240015611 a.u. 6.5312 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z -0.57952 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05374 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.20871 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05592 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.18715 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.18715 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93285 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.09817 + ---------------------------------------------------------------------------- + Root 2 b3g 0.240033010 a.u. 6.5316 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X -0.57956 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05375 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.18714 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.15283 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.15278 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.18716 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93284 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.09816 + ---------------------------------------------------------------------------- + Root 3 b2g 0.240050407 a.u. 6.5321 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.57959 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05376 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.18714 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.18715 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05594 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.20876 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93283 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.09815 + ---------------------------------------------------------------------------- + Root 4 b2g 0.288109888 a.u. 7.8399 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.97370 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18210 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99755 + ---------------------------------------------------------------------------- + Root 5 b3g 0.288125517 a.u. 7.8403 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.97396 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18221 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99756 + ---------------------------------------------------------------------------- + Root 6 b1g 0.288141150 a.u. 7.8407 eV + = 3.7566 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.97421 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18231 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99756 + + Target root = 1 + Target symmetry = none + Ground state energy = -6311.160419955671 + Excitation energy = 0.240015610584 + Excited state energy = -6310.920404345087 + + + Task times cpu: 52.2s wall: 53.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.500 + Slater Exchange Functional 0.500 local + Becke 1988 Exchange Functional 0.500 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2207.6 + Time prior to 1st pass: 2207.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.2368104264 -6.32D+03 1.38D-02 2.16D-01 2210.2 + 4.98D-03 2.06D-01 + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.2523897164 -1.56D-02 2.01D-03 1.44D-03 2212.7 + 2.51D-03 1.01D-03 + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.2530334567 -6.44D-04 7.03D-04 1.15D-04 2215.3 + 4.44D-04 1.11D-04 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.2530865581 -5.31D-05 1.11D-04 9.15D-07 2217.9 + 1.93D-04 1.22D-06 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.2530883448 -1.79D-06 1.32D-05 8.86D-09 2220.5 + 3.18D-05 3.25D-08 + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.2530883768 -3.20D-08 6.93D-07 9.03D-11 2223.1 + 9.01D-07 3.26D-11 + + + Total DFT energy = -6315.253088376754 + One electron energy = -8692.554993762256 + Coulomb energy = 2543.474951467575 + Exchange-Corr. energy = -166.173046082072 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000668852 + + Total iterative time = 15.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-2.006693D+01 Symmetry=ag + MO Center= -2.3D-28, 3.1D-28, -8.2D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959525 5 Sb dyy 22 -0.702449 5 Sb dxx + 27 -0.257076 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.592604D+00 Symmetry=ag + MO Center= 8.5D-12, 8.5D-12, 8.5D-12, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194420 5 Sb s 3 0.698644 5 Sb s + 2 -0.262840 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.079799D+00 Symmetry=b1u + MO Center= -3.8D-22, -3.8D-22, -7.3D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170734 5 Sb pz 12 -0.692354 5 Sb pz + 9 -0.202645 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.079798D+00 Symmetry=b3u + MO Center= -7.3D-12, -3.8D-22, -3.8D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170734 5 Sb px 10 -0.692354 5 Sb px + 7 -0.202645 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.079797D+00 Symmetry=b2u + MO Center= -3.8D-22, -7.3D-12, -3.8D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170734 5 Sb py 11 -0.692354 5 Sb py + 8 -0.202645 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.515962D+00 Symmetry=ag + MO Center= -2.7D-26, -9.6D-27, 3.7D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025718 5 Sb dzz 28 -0.750832 5 Sb dxx + 27 -0.377091 5 Sb dzz 22 0.276033 5 Sb dxx + 31 -0.274885 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.515961D+00 Symmetry=b2g + MO Center= -2.1D-22, 1.4D-33, -2.1D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.839243 5 Sb dxz 24 -0.676172 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.515960D+00 Symmetry=b3g + MO Center= 1.4D-33, -2.1D-22, -2.1D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.839244 5 Sb dyz 26 -0.676172 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.515959D+00 Symmetry=b1g + MO Center= -2.1D-22, -2.1D-22, 1.4D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.839244 5 Sb dxy 23 -0.676172 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.515958D+00 Symmetry=ag + MO Center= 2.5D-26, -3.4D-26, 9.4D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025692 5 Sb dyy 28 -0.750904 5 Sb dxx + 25 -0.377081 5 Sb dyy 22 0.276059 5 Sb dxx + 33 -0.274788 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.829383D-01 Symmetry=ag + MO Center= -7.8D-12, -7.8D-12, -9.3D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671772 5 Sb s 4 0.476538 5 Sb s + 6 0.437324 5 Sb s 3 0.232828 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.690541D-01 Symmetry=b1u + MO Center= -6.5D-22, -6.5D-22, 9.0D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.898111 5 Sb pz 15 -0.447793 5 Sb pz + 21 -0.240915 5 Sb pz 12 0.201788 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.690397D-01 Symmetry=b3u + MO Center= 7.4D-12, -5.9D-22, -5.9D-22, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.898164 5 Sb px 13 -0.447811 5 Sb px + 19 -0.240855 5 Sb px 10 0.201795 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.690253D-01 Symmetry=b2u + MO Center= -5.9D-22, 7.4D-12, -5.9D-22, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.898217 5 Sb py 14 -0.447828 5 Sb py + 20 -0.240794 5 Sb py 11 0.201803 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.309435D-01 Symmetry=ag + MO Center= 6.0D-10, 6.0D-10, 5.0D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.047828 5 Sb s 5 -1.904215 5 Sb s + 34 -1.256149 5 Sb dxx 37 -1.256267 5 Sb dyy + 39 -1.256030 5 Sb dzz 28 -0.494251 5 Sb dxx + 31 -0.494212 5 Sb dyy 33 -0.494289 5 Sb dzz + 4 -0.409629 5 Sb s 3 -0.344920 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.669758D-01 Symmetry=b1u + MO Center= -8.1D-22, -8.1D-22, -5.0D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.349208 5 Sb pz 18 1.190314 5 Sb pz + 15 -0.400415 5 Sb pz 12 0.172948 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.670227D-01 Symmetry=b3u + MO Center= -6.0D-10, -1.0D-20, -1.0D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.349218 5 Sb px 16 1.190274 5 Sb px + 13 -0.400395 5 Sb px 10 0.172938 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.670695D-01 Symmetry=b2u + MO Center= -1.0D-20, -6.0D-10, -1.0D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.349229 5 Sb py 17 1.190234 5 Sb py + 14 -0.400375 5 Sb py 11 0.172929 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.726694D-01 Symmetry=ag + MO Center= -1.6D-26, -7.4D-27, 6.0D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007361 5 Sb dzz 34 -0.737232 5 Sb dxx + 33 -0.325514 5 Sb dzz 37 -0.269693 5 Sb dyy + 28 0.238412 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.726717D-01 Symmetry=b2g + MO Center= 5.6D-36, 1.1D-37, 1.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806113 5 Sb dxz 30 -0.583811 5 Sb dxz + 24 0.195918 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.726834D-01 Symmetry=b3g + MO Center= 2.5D-36, 5.3D-36, 8.8D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806113 5 Sb dyz 32 -0.583810 5 Sb dyz + 26 0.195918 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.726951D-01 Symmetry=b1g + MO Center= 6.1D-37, 1.9D-35, 2.5D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806113 5 Sb dxy 29 -0.583810 5 Sb dxy + 23 0.195917 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.726975D-01 Symmetry=ag + MO Center= 5.4D-26, -6.7D-26, 1.2D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007096 5 Sb dyy 34 -0.737453 5 Sb dxx + 31 -0.325642 5 Sb dyy 39 -0.270079 5 Sb dzz + 28 0.238267 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.047530D-01 Symmetry=ag + MO Center= 4.6D-25, 2.9D-26, -3.0D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.779601 5 Sb s 34 -2.611775 5 Sb dxx + 37 -2.611788 5 Sb dyy 39 -2.611761 5 Sb dzz + 28 -1.073237 5 Sb dxx 31 -1.073232 5 Sb dyy + 33 -1.073242 5 Sb dzz 5 0.806188 5 Sb s + 4 -0.562738 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-2.006397D+01 Symmetry=ag + MO Center= -8.4D-29, 1.1D-28, -3.2D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959540 5 Sb dyy 22 -0.702461 5 Sb dxx + 27 -0.257079 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.582148D+00 Symmetry=ag + MO Center= 8.8D-10, 8.8D-10, 8.8D-10, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184749 5 Sb s 3 0.697719 5 Sb s + 2 -0.262663 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.067893D+00 Symmetry=b1u + MO Center= -1.5D-18, -1.5D-18, -8.5D-10, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170935 5 Sb pz 12 -0.692480 5 Sb pz + 9 -0.202688 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.067891D+00 Symmetry=b3u + MO Center= -8.5D-10, -1.5D-18, -1.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170935 5 Sb px 10 -0.692480 5 Sb px + 7 -0.202688 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.067889D+00 Symmetry=b2u + MO Center= -1.5D-18, -8.5D-10, -1.5D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170935 5 Sb py 11 -0.692480 5 Sb py + 8 -0.202688 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.504840D+00 Symmetry=ag + MO Center= -3.2D-23, -1.2D-23, 4.4D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028842 5 Sb dzz 28 -0.753124 5 Sb dxx + 27 -0.378106 5 Sb dzz 22 0.276778 5 Sb dxx + 31 -0.275718 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.504840D+00 Symmetry=b2g + MO Center= -3.0D-19, 1.5D-28, -3.0D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.844848 5 Sb dxz 24 -0.677993 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.504838D+00 Symmetry=b3g + MO Center= 1.5D-28, -3.0D-19, -3.0D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.844848 5 Sb dyz 26 -0.677993 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.504836D+00 Symmetry=b1g + MO Center= -3.0D-19, -3.0D-19, 1.5D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844849 5 Sb dxy 23 -0.677993 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.504836D+00 Symmetry=ag + MO Center= 3.1D-23, -4.2D-23, 1.1D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028819 5 Sb dyy 28 -0.753188 5 Sb dxx + 25 -0.378097 5 Sb dyy 22 0.276801 5 Sb dxx + 33 -0.275631 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.590353D-01 Symmetry=ag + MO Center= 2.8D-10, 2.8D-10, 2.8D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.637212 5 Sb s 4 0.524251 5 Sb s + 6 0.515995 5 Sb s 3 0.234119 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-7.740696D-02 Symmetry=b1u + MO Center= 5.1D-20, 5.1D-20, -2.8D-10, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.691355 5 Sb pz 21 -0.458321 5 Sb pz + 15 -0.375697 5 Sb pz 12 0.170442 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-7.738446D-02 Symmetry=b3u + MO Center= -2.7D-10, 5.1D-20, 5.1D-20, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.691442 5 Sb px 19 -0.458236 5 Sb px + 13 -0.375727 5 Sb px 10 0.170455 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-7.736197D-02 Symmetry=b2u + MO Center= 5.1D-20, -2.7D-10, 5.1D-20, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.691528 5 Sb py 20 -0.458151 5 Sb py + 14 -0.375758 5 Sb py 11 0.170468 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.416121D-01 Symmetry=ag + MO Center= 8.9D-25, 3.2D-25, 4.7D-25, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.173151 5 Sb s 5 -1.885357 5 Sb s + 34 -1.315520 5 Sb dxx 37 -1.315596 5 Sb dyy + 39 -1.315443 5 Sb dzz 28 -0.524871 5 Sb dxx + 31 -0.524847 5 Sb dyy 33 -0.524894 5 Sb dzz + 4 -0.439100 5 Sb s 3 -0.347438 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.919762D-01 Symmetry=b1u + MO Center= -4.2D-21, -4.2D-21, -4.0D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.321165 5 Sb pz 21 1.291644 5 Sb pz + 15 -0.468220 5 Sb pz 12 0.203602 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.920190D-01 Symmetry=b3u + MO Center= -4.1D-11, -4.2D-21, -4.2D-21, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.321119 5 Sb px 19 1.291674 5 Sb px + 13 -0.468195 5 Sb px 10 0.203591 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.920619D-01 Symmetry=b2u + MO Center= -4.2D-21, -4.1D-11, -4.2D-21, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.321074 5 Sb py 20 1.291704 5 Sb py + 14 -0.468170 5 Sb py 11 0.203579 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.347098D-01 Symmetry=ag + MO Center= -3.2D-26, -1.4D-27, 4.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007474 5 Sb dzz 34 -0.737358 5 Sb dxx + 33 -0.315516 5 Sb dzz 37 -0.269786 5 Sb dyy + 28 0.231062 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.347121D-01 Symmetry=b2g + MO Center= 3.3D-35, 1.1D-39, 4.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806370 5 Sb dxz 30 -0.565855 5 Sb dxz + 24 0.189268 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.347241D-01 Symmetry=b3g + MO Center= 1.3D-39, 7.7D-35, 6.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806370 5 Sb dyz 32 -0.565854 5 Sb dyz + 26 0.189268 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.347361D-01 Symmetry=b1g + MO Center= -3.8D-35, -2.3D-35, 9.6D-40, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806370 5 Sb dxy 29 -0.565853 5 Sb dxy + 23 0.189267 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.347384D-01 Symmetry=ag + MO Center= 1.2D-26, -3.3D-26, -2.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007269 5 Sb dyy 34 -0.737537 5 Sb dxx + 31 -0.315612 5 Sb dyy 39 -0.270063 5 Sb dzz + 28 0.230956 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.251307D-01 Symmetry=ag + MO Center= -1.7D-25, 2.9D-25, 7.1D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.669629 5 Sb s 34 -2.587535 5 Sb dxx + 37 -2.587550 5 Sb dyy 39 -2.587520 5 Sb dzz + 28 -1.072347 5 Sb dxx 31 -1.072342 5 Sb dyy + 33 -1.072352 5 Sb dzz 5 0.849626 5 Sb s + 4 -0.576105 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 5 4 3 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.987 0.987 0.987 1.000 0.987 0.987 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.987 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.770825 -15.143471 -5.627354 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.770374 -15.143115 -5.627259 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.771276 -15.143826 -5.627450 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + BHLYP Method XC Functional + Hartree-Fock (Exact) Exchange 0.50 + Slater Exchange Functional 0.50 local + Becke 1988 Exchange Functional 0.50 non-local + Lee-Yang-Parr Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.459 -0.077 10.385 + 2 2 24 26 b3g -0.459 -0.077 10.385 + 3 2 24 27 b2g -0.459 -0.077 10.386 + 4 1 27 28 b2g -0.269 0.131 10.884 + 5 1 26 28 b3g -0.269 0.131 10.884 + 6 1 25 28 b1g -0.269 0.131 10.884 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.94E-01 0.10+100 10.3 + 2 12 0 0.23E-01 0.31E-01 11.3 + 3 18 0 0.25E-02 0.11E-02 11.4 + 4 24 3 0.14E-03 0.26E-05 11.1 + 5 27 6 0.12E-04 0.77E-08 8.6 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.253088376754 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.250869441 a.u. 6.8265 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.00010 Y 0.00005 Z -0.62393 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06511 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.05768 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.20539 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05503 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.18417 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.18418 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93503 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.08264 + ---------------------------------------------------------------------------- + Root 2 b3g 0.250886533 a.u. 6.8270 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.62400 Y 0.00010 Z -0.00010 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06513 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.18417 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.05786 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.15040 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.15035 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.18418 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93502 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.08264 + ---------------------------------------------------------------------------- + Root 3 b2g 0.250903622 a.u. 6.8274 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.00010 Y 0.62407 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.06514 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.18417 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.18417 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.05805 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05505 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.20545 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.93500 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.08263 + ---------------------------------------------------------------------------- + Root 4 b2g 0.290924733 a.u. 7.9165 eV + = 3.7560 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y -0.94691 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17390 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99636 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.06341 + ---------------------------------------------------------------------------- + Root 5 b3g 0.290940039 a.u. 7.9169 eV + = 3.7560 + ---------------------------------------------------------------------------- + Transition Moments X -0.94719 Y -0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17402 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99637 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.06325 + ---------------------------------------------------------------------------- + Root 6 b1g 0.290955349 a.u. 7.9173 eV + = 3.7560 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z -0.94748 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17413 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99638 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.06309 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.253088376754 + Excitation energy = 0.250869440643 + Excited state energy = -6315.002218936112 + + + Task times cpu: 70.5s wall: 74.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.428 + mPW91 Exchange Functional 0.572 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2278.1 + Time prior to 1st pass: 2278.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6358762316 -6.32D+03 1.50D-02 2.70D-01 2280.7 + 6.35D-03 2.61D-01 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.6534649348 -1.76D-02 2.43D-03 1.87D-03 2283.2 + 2.48D-03 1.17D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.6541883881 -7.23D-04 7.79D-04 1.55D-04 2285.8 + 5.36D-04 1.57D-04 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.6542553405 -6.70D-05 9.60D-05 7.38D-07 2288.4 + 1.25D-04 7.76D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.6542564939 -1.15D-06 1.08D-05 6.94D-09 2291.0 + 2.22D-05 2.36D-08 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.6542565161 -2.22D-08 6.16D-07 7.31D-11 2293.6 + 8.78D-07 4.20D-11 + + + Total DFT energy = -6315.654256516070 + One electron energy = -8692.914574348921 + Coulomb energy = 2543.843408373950 + Exchange-Corr. energy = -166.583090541100 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000665211 + + Total iterative time = 15.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.996246D+01 Symmetry=ag + MO Center= 1.4D-31, -1.7D-31, 4.8D-32, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959464 5 Sb dyy 22 -0.702403 5 Sb dxx + 27 -0.257061 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.529085D+00 Symmetry=ag + MO Center= 9.7D-31, 1.0D-30, 9.8D-31, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192639 5 Sb s 3 0.698142 5 Sb s + 2 -0.263077 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.030699D+00 Symmetry=b1u + MO Center= -1.2D-25, -1.2D-25, -5.9D-16, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170873 5 Sb pz 12 -0.692541 5 Sb pz + 9 -0.202715 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.030698D+00 Symmetry=b3u + MO Center= -5.9D-16, -1.2D-25, -1.2D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170873 5 Sb px 10 -0.692541 5 Sb px + 7 -0.202715 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.030697D+00 Symmetry=b2u + MO Center= -1.2D-25, -5.9D-16, -1.2D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170873 5 Sb py 11 -0.692541 5 Sb py + 8 -0.202715 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.494440D+00 Symmetry=ag + MO Center= -1.8D-29, -6.1D-30, 2.7D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025613 5 Sb dzz 28 -0.750749 5 Sb dxx + 27 -0.377201 5 Sb dzz 22 0.276111 5 Sb dxx + 31 -0.274863 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.494440D+00 Symmetry=b2g + MO Center= -1.2D-25, -1.9D-40, -1.2D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.839051 5 Sb dxz 24 -0.676368 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.494438D+00 Symmetry=b3g + MO Center= -1.9D-40, -1.2D-25, -1.2D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.839052 5 Sb dyz 26 -0.676368 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.494437D+00 Symmetry=b1g + MO Center= -1.2D-25, -1.2D-25, -1.9D-40, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.839052 5 Sb dxy 23 -0.676368 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.494437D+00 Symmetry=ag + MO Center= 1.5D-29, -2.2D-29, 5.8D-30, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025583 5 Sb dyy 28 -0.750830 5 Sb dxx + 25 -0.377190 5 Sb dyy 22 0.276141 5 Sb dxx + 33 -0.274753 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.754892D-01 Symmetry=ag + MO Center= -4.6D-10, -4.6D-10, -4.7D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670106 5 Sb s 4 0.481754 5 Sb s + 6 0.408024 5 Sb s 3 0.233399 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.707057D-01 Symmetry=b1u + MO Center= -5.2D-20, -5.2D-20, 4.7D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.904077 5 Sb pz 15 -0.449543 5 Sb pz + 21 -0.234136 5 Sb pz 12 0.202563 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.706912D-01 Symmetry=b3u + MO Center= 4.7D-10, -5.2D-20, -5.2D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.904129 5 Sb px 13 -0.449561 5 Sb px + 19 -0.234076 5 Sb px 10 0.202571 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.706767D-01 Symmetry=b2u + MO Center= -5.2D-20, 4.7D-10, -5.2D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.904181 5 Sb py 14 -0.449578 5 Sb py + 20 -0.234017 5 Sb py 11 0.202578 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.201933D-01 Symmetry=ag + MO Center= -1.7D-09, -1.7D-09, -2.4D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.991736 5 Sb s 5 -1.912722 5 Sb s + 34 -1.230365 5 Sb dxx 37 -1.230501 5 Sb dyy + 39 -1.230230 5 Sb dzz 28 -0.481863 5 Sb dxx + 31 -0.481820 5 Sb dyy 33 -0.481907 5 Sb dzz + 4 -0.399845 5 Sb s 3 -0.344487 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.553629D-01 Symmetry=b1u + MO Center= 1.2D-19, 1.2D-19, 2.4D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.350400 5 Sb pz 18 1.185787 5 Sb pz + 15 -0.398023 5 Sb pz 12 0.171900 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.554098D-01 Symmetry=b3u + MO Center= 1.7D-09, 8.5D-20, 8.5D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.350411 5 Sb px 16 1.185747 5 Sb px + 13 -0.398004 5 Sb px 10 0.171891 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.554568D-01 Symmetry=b2u + MO Center= 8.5D-20, 1.7D-09, 8.5D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.350421 5 Sb py 17 1.185708 5 Sb py + 14 -0.397984 5 Sb py 11 0.171882 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.469269D-01 Symmetry=ag + MO Center= -5.2D-27, -4.8D-26, 7.8D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007366 5 Sb dzz 34 -0.737219 5 Sb dxx + 33 -0.325836 5 Sb dzz 37 -0.269670 5 Sb dyy + 28 0.238659 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.469292D-01 Symmetry=b2g + MO Center= 2.8D-34, -1.4D-35, 3.6D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806101 5 Sb dxz 30 -0.584399 5 Sb dxz + 24 0.196207 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.469410D-01 Symmetry=b3g + MO Center= 1.3D-35, 3.9D-34, 2.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806101 5 Sb dyz 32 -0.584398 5 Sb dyz + 26 0.196207 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.469528D-01 Symmetry=b1g + MO Center= 1.9D-34, 4.3D-34, 1.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806101 5 Sb dxy 29 -0.584398 5 Sb dxy + 23 0.196207 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.469552D-01 Symmetry=ag + MO Center= -4.8D-26, 9.0D-26, -8.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007078 5 Sb dyy 34 -0.737456 5 Sb dxx + 31 -0.325976 5 Sb dyy 39 -0.270098 5 Sb dzz + 28 0.238500 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.811047D-01 Symmetry=ag + MO Center= -1.0D-24, 2.7D-24, 3.6D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.821879 5 Sb s 34 -2.619197 5 Sb dxx + 37 -2.619210 5 Sb dyy 39 -2.619183 5 Sb dzz + 28 -1.065961 5 Sb dxx 31 -1.065956 5 Sb dyy + 33 -1.065966 5 Sb dzz 5 0.780484 5 Sb s + 4 -0.543828 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.995968D+01 Symmetry=ag + MO Center= -1.4D-28, 1.9D-28, -5.4D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959480 5 Sb dyy 22 -0.702417 5 Sb dxx + 27 -0.257063 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.519643D+00 Symmetry=ag + MO Center= 1.4D-11, 1.4D-11, 1.4D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.183649 5 Sb s 3 0.697349 5 Sb s + 2 -0.262951 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-4.019700D+00 Symmetry=b1u + MO Center= -5.0D-22, -5.0D-22, -1.3D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171353 5 Sb pz 12 -0.692781 5 Sb pz + 9 -0.202787 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-4.019698D+00 Symmetry=b3u + MO Center= -1.3D-11, -5.0D-22, -5.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171353 5 Sb px 10 -0.692781 5 Sb px + 7 -0.202787 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-4.019696D+00 Symmetry=b2u + MO Center= -5.0D-22, -1.3D-11, -5.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171353 5 Sb py 11 -0.692781 5 Sb py + 8 -0.202787 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.482486D+00 Symmetry=ag + MO Center= -2.0D-26, -7.2D-27, 2.6D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029077 5 Sb dzz 28 -0.753296 5 Sb dxx + 27 -0.378328 5 Sb dzz 22 0.276940 5 Sb dxx + 31 -0.275781 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.482486D+00 Symmetry=b2g + MO Center= -1.7D-22, 1.3D-33, -1.7D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845270 5 Sb dxz 24 -0.678391 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.482485D+00 Symmetry=b3g + MO Center= 1.3D-33, -1.7D-22, -1.7D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845270 5 Sb dyz 26 -0.678391 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.482483D+00 Symmetry=b1g + MO Center= -1.7D-22, -1.7D-22, 1.3D-33, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.845270 5 Sb dxy 23 -0.678391 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.482483D+00 Symmetry=ag + MO Center= 1.7D-26, -2.4D-26, 7.0D-27, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029054 5 Sb dyy 28 -0.753360 5 Sb dxx + 25 -0.378319 5 Sb dyy 22 0.276964 5 Sb dxx + 33 -0.275693 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.464804D-01 Symmetry=ag + MO Center= -3.0D-10, -3.0D-10, -3.0D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.657915 5 Sb s 4 0.534592 5 Sb s + 6 0.470629 5 Sb s 3 0.238606 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-7.706527D-02 Symmetry=b1u + MO Center= -3.0D-20, -3.0D-20, 2.8D-10, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.745152 5 Sb pz 21 -0.404763 5 Sb pz + 15 -0.394010 5 Sb pz 12 0.178349 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-7.704357D-02 Symmetry=b3u + MO Center= 2.8D-10, -3.0D-20, -3.0D-20, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.745232 5 Sb px 19 -0.404682 5 Sb px + 13 -0.394037 5 Sb px 10 0.178361 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-7.702188D-02 Symmetry=b2u + MO Center= -3.0D-20, 2.8D-10, -3.0D-20, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.745311 5 Sb py 20 -0.404602 5 Sb py + 14 -0.394065 5 Sb py 11 0.178373 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.526546D-01 Symmetry=ag + MO Center= 1.7D-28, 3.7D-26, 7.2D-26, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.138340 5 Sb s 5 -1.877554 5 Sb s + 34 -1.297862 5 Sb dxx 37 -1.297949 5 Sb dyy + 39 -1.297775 5 Sb dzz 28 -0.524744 5 Sb dxx + 31 -0.524718 5 Sb dyy 33 -0.524771 5 Sb dzz + 4 -0.443060 5 Sb s 3 -0.345989 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.959049D-01 Symmetry=b1u + MO Center= 2.0D-21, 2.0D-21, 1.7D-11, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.309415 5 Sb pz 18 1.291583 5 Sb pz + 15 -0.451821 5 Sb pz 12 0.196151 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.959491D-01 Symmetry=b3u + MO Center= 1.6D-11, 2.0D-21, 2.0D-21, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.309440 5 Sb px 16 1.291537 5 Sb px + 13 -0.451797 5 Sb px 10 0.196140 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.959933D-01 Symmetry=b2u + MO Center= 2.0D-21, 1.6D-11, 2.0D-21, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.309464 5 Sb py 17 1.291492 5 Sb py + 14 -0.451773 5 Sb py 11 0.196129 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.312539D-01 Symmetry=ag + MO Center= 1.4D-26, 1.7D-26, 1.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007494 5 Sb dzz 34 -0.737352 5 Sb dxx + 33 -0.314733 5 Sb dzz 37 -0.269772 5 Sb dyy + 28 0.230500 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.312564D-01 Symmetry=b2g + MO Center= -6.6D-37, -3.5D-37, -7.5D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806382 5 Sb dxz 30 -0.564462 5 Sb dxz + 24 0.188828 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.312691D-01 Symmetry=b3g + MO Center= -2.6D-37, 6.3D-36, 2.8D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806382 5 Sb dyz 32 -0.564461 5 Sb dyz + 26 0.188828 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.312818D-01 Symmetry=b1g + MO Center= 1.0D-35, 2.8D-36, -5.2D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806382 5 Sb dxy 29 -0.564460 5 Sb dxy + 23 0.188828 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.312843D-01 Symmetry=ag + MO Center= 2.1D-27, -7.0D-26, 1.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007264 5 Sb dyy 34 -0.737553 5 Sb dxx + 31 -0.314841 5 Sb dyy 39 -0.270081 5 Sb dzz + 28 0.230381 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.206791D-01 Symmetry=ag + MO Center= -5.2D-25, -2.9D-25, -4.0D-25, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.694262 5 Sb s 34 -2.588761 5 Sb dxx + 37 -2.588777 5 Sb dyy 39 -2.588744 5 Sb dzz + 28 -1.051072 5 Sb dxx 31 -1.051067 5 Sb dyy + 33 -1.051078 5 Sb dzz 5 0.811417 5 Sb s + 4 -0.536801 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.992 0.992 0.992 1.000 0.992 0.992 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.992 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.653825 -15.066607 -5.587218 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.653378 -15.066257 -5.587121 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.654272 -15.066956 -5.587315 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + MPW1K Method XC Functional + Hartree-Fock (Exact) Exchange 0.43 + mPW91 Exchange Functional 0.57 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.446 -0.077 10.052 + 2 2 24 26 b3g -0.446 -0.077 10.053 + 3 2 24 27 b2g -0.446 -0.077 10.053 + 4 1 27 28 b2g -0.271 0.120 10.636 + 5 1 26 28 b3g -0.271 0.120 10.637 + 6 1 25 28 b1g -0.271 0.120 10.637 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.96E-01 0.10+100 10.3 + 2 12 0 0.23E-01 0.32E-01 11.1 + 3 18 0 0.21E-02 0.11E-02 11.2 + 4 24 3 0.11E-03 0.18E-05 11.2 + 5 27 6 0.77E-05 0.43E-08 8.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.654256516070 a.u. + = 3.7509 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.246534276 a.u. 6.7085 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.00001 Z 0.57838 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05498 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.05026 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.21171 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05673 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.18984 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.18985 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.93244 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.07316 + ---------------------------------------------------------------------------- + Root 2 b3g 0.246551163 a.u. 6.7090 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.57842 Y 0.00002 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05499 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.18983 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.05042 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.15503 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.15498 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.18985 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93243 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.07316 + ---------------------------------------------------------------------------- + Root 3 b2g 0.246568047 a.u. 6.7095 eV + = 3.7507 + ---------------------------------------------------------------------------- + Transition Moments X -0.00002 Y -0.57846 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05500 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.18983 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.18984 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.05058 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05674 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.21177 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.93242 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.07315 + ---------------------------------------------------------------------------- + Root 4 b2g 0.294136366 a.u. 8.0039 eV + = 3.7551 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.96895 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18410 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99714 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.05236 + ---------------------------------------------------------------------------- + Root 5 b3g 0.294151271 a.u. 8.0043 eV + = 3.7551 + ---------------------------------------------------------------------------- + Transition Moments X -0.96921 Y 0.00001 Z -0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18421 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99714 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.05222 + ---------------------------------------------------------------------------- + Root 6 b1g 0.294166180 a.u. 8.0047 eV + = 3.7551 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00001 Z -0.96948 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18432 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99715 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.05209 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.654256516070 + Excitation energy = 0.246534276216 + Excited state energy = -6315.407722239854 + + + Task times cpu: 70.5s wall: 80.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2348.6 + Time prior to 1st pass: 2348.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.6622816658 -6.31D+03 1.96D-02 8.46D-01 2351.1 + 9.07D-03 8.45D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6314.6794260188 -1.71D-02 8.75D-03 4.63D-03 2353.6 + 4.99D-03 2.62D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6314.6815844515 -2.16D-03 3.02D-03 2.04D-03 2356.2 + 1.84D-03 1.47D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6314.6827587685 -1.17D-03 1.67D-04 2.84D-06 2358.7 + 8.09D-05 1.32D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6314.6827612260 -2.46D-06 6.44D-06 4.93D-09 2361.3 + 4.87D-06 2.10D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6314.6827612304 -4.38D-09 9.03D-08 2.78D-11 2363.8 + 5.19D-08 2.09D-11 + + + Total DFT energy = -6314.682761230388 + One electron energy = -8692.265185201937 + Coulomb energy = 2543.156124322893 + Exchange-Corr. energy = -165.573700351344 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000674819 + + Total iterative time = 15.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.926625D+01 Symmetry=ag + MO Center= -6.8D-28, 9.1D-28, -2.8D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958812 5 Sb dyy 22 -0.701931 5 Sb dxx + 27 -0.256881 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.077150D+00 Symmetry=ag + MO Center= 3.3D-11, 3.3D-11, 3.3D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.194292 5 Sb s 3 0.696103 5 Sb s + 2 -0.265370 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.667460D+00 Symmetry=b1u + MO Center= -2.0D-21, -2.0D-21, -3.1D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170666 5 Sb pz 12 -0.694342 5 Sb pz + 9 -0.203503 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.667458D+00 Symmetry=b3u + MO Center= -3.1D-11, -2.0D-21, -2.0D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170666 5 Sb px 10 -0.694342 5 Sb px + 7 -0.203503 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.667457D+00 Symmetry=b2u + MO Center= -2.0D-21, -3.1D-11, -2.0D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170666 5 Sb py 11 -0.694342 5 Sb py + 8 -0.203503 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.304426D+00 Symmetry=ag + MO Center= -1.2D-25, -4.4D-26, 1.7D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024750 5 Sb dzz 28 -0.750033 5 Sb dxx + 27 -0.378450 5 Sb dzz 22 0.276995 5 Sb dxx + 31 -0.274716 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.304426D+00 Symmetry=b2g + MO Center= -4.9D-22, 7.5D-33, -4.9D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.837461 5 Sb dxz 24 -0.678592 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.304425D+00 Symmetry=b3g + MO Center= 7.5D-33, -4.9D-22, -4.9D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.837462 5 Sb dyz 26 -0.678592 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.304423D+00 Symmetry=b1g + MO Center= -4.9D-22, -4.9D-22, 7.5D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.837462 5 Sb dxy 23 -0.678592 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.304423D+00 Symmetry=ag + MO Center= 1.0D-25, -1.4D-25, 3.8D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.024672 5 Sb dyy 28 -0.750248 5 Sb dxx + 25 -0.378421 5 Sb dyy 22 0.277074 5 Sb dxx + 33 -0.274426 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.608139D-01 Symmetry=ag + MO Center= -1.9D-27, -8.2D-28, -1.4D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678475 5 Sb s 4 0.522637 5 Sb s + 6 0.386168 5 Sb s 3 0.240833 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.032657D-01 Symmetry=b1u + MO Center= -5.1D-22, -5.1D-22, -4.4D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.890319 5 Sb pz 15 -0.444914 5 Sb pz + 21 -0.249716 5 Sb pz 12 0.201201 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.032495D-01 Symmetry=b3u + MO Center= -4.4D-13, -5.1D-22, -5.1D-22, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.890377 5 Sb px 13 -0.444933 5 Sb px + 19 -0.249651 5 Sb px 10 0.201209 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.032333D-01 Symmetry=b2u + MO Center= -5.1D-22, -4.4D-13, -5.1D-22, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.890434 5 Sb py 14 -0.444952 5 Sb py + 20 -0.249587 5 Sb py 11 0.201217 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.336966D-02 Symmetry=ag + MO Center= -3.0D-09, -3.0D-09, -3.9D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.878595 5 Sb s 5 -1.910537 5 Sb s + 34 -1.178576 5 Sb dxx 37 -1.178725 5 Sb dyy + 39 -1.178427 5 Sb dzz 28 -0.472070 5 Sb dxx + 31 -0.472021 5 Sb dyy 33 -0.472118 5 Sb dzz + 4 -0.405901 5 Sb s 3 -0.344267 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.081045D-01 Symmetry=b1u + MO Center= 3.7D-19, 3.7D-19, 3.9D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347605 5 Sb pz 18 1.196145 5 Sb pz + 15 -0.403559 5 Sb pz 12 0.174994 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.081524D-01 Symmetry=b3u + MO Center= 3.0D-09, 2.9D-19, 2.9D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.347617 5 Sb px 16 1.196103 5 Sb px + 13 -0.403538 5 Sb px 10 0.174985 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.082003D-01 Symmetry=b2u + MO Center= 2.9D-19, 3.0D-09, 2.9D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.347629 5 Sb py 17 1.196060 5 Sb py + 14 -0.403516 5 Sb py 11 0.174975 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.872324D-01 Symmetry=ag + MO Center= -1.5D-25, 4.5D-26, 1.3D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007318 5 Sb dzz 34 -0.737170 5 Sb dxx + 33 -0.328506 5 Sb dzz 37 -0.269642 5 Sb dyy + 28 0.240623 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.872347D-01 Symmetry=b2g + MO Center= 2.1D-33, -5.4D-36, 1.1D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.805999 5 Sb dxz 30 -0.589196 5 Sb dxz + 24 0.198734 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.872467D-01 Symmetry=b3g + MO Center= -4.8D-35, 1.9D-33, 1.8D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.805999 5 Sb dyz 32 -0.589195 5 Sb dyz + 26 0.198733 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.872586D-01 Symmetry=b1g + MO Center= 2.0D-33, 9.4D-34, -3.1D-39, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.805999 5 Sb dxy 29 -0.589194 5 Sb dxy + 23 0.198733 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.872610D-01 Symmetry=ag + MO Center= -2.0D-25, 4.0D-25, -6.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007012 5 Sb dyy 34 -0.737422 5 Sb dxx + 31 -0.328656 5 Sb dyy 39 -0.270096 5 Sb dzz + 28 0.240453 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.945711D-01 Symmetry=ag + MO Center= -9.6D-24, -6.7D-24, -1.0D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.882992 5 Sb s 34 -2.620291 5 Sb dxx + 37 -2.620306 5 Sb dyy 39 -2.620277 5 Sb dzz + 28 -1.007887 5 Sb dxx 31 -1.007882 5 Sb dyy + 33 -1.007892 5 Sb dzz 5 0.677436 5 Sb s + 4 -0.436241 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.926402D+01 Symmetry=ag + MO Center= 6.4D-30, -7.7D-30, 2.2D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958830 5 Sb dyy 22 -0.701944 5 Sb dxx + 27 -0.256886 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.071874D+00 Symmetry=ag + MO Center= 7.7D-29, 7.6D-29, 7.7D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.188980 5 Sb s 3 0.695660 5 Sb s + 2 -0.265373 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.661828D+00 Symmetry=b1u + MO Center= -2.8D-24, -2.8D-24, 1.9D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171628 5 Sb pz 12 -0.694730 5 Sb pz + 9 -0.203604 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.661826D+00 Symmetry=b3u + MO Center= 1.9D-14, -2.8D-24, -2.8D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171628 5 Sb px 10 -0.694730 5 Sb px + 7 -0.203604 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.661825D+00 Symmetry=b2u + MO Center= -2.8D-24, 1.9D-14, -2.8D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171628 5 Sb py 11 -0.694730 5 Sb py + 8 -0.203604 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.294138D+00 Symmetry=ag + MO Center= -5.6D-28, -2.0D-28, 7.6D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027355 5 Sb dzz 28 -0.751975 5 Sb dxx + 27 -0.379285 5 Sb dzz 22 0.277618 5 Sb dxx + 31 -0.275380 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.294138D+00 Symmetry=b2g + MO Center= -2.6D-24, 9.6D-38, -2.6D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842150 5 Sb dxz 24 -0.680095 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.294136D+00 Symmetry=b3g + MO Center= 9.6D-38, -2.6D-24, -2.6D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842151 5 Sb dyz 26 -0.680095 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.294134D+00 Symmetry=b1g + MO Center= -2.6D-24, -2.6D-24, 9.6D-38, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842151 5 Sb dxy 23 -0.680095 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.294134D+00 Symmetry=ag + MO Center= 4.6D-28, -6.7D-28, 1.7D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027297 5 Sb dyy 28 -0.752135 5 Sb dxx + 25 -0.379263 5 Sb dyy 22 0.277677 5 Sb dxx + 33 -0.275163 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.928210D-01 Symmetry=ag + MO Center= -1.1D-28, -8.9D-29, -9.4D-29, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.658215 5 Sb s 4 0.574867 5 Sb s + 6 0.467063 5 Sb s 3 0.244957 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.330438D-01 Symmetry=b1u + MO Center= -2.6D-24, -2.6D-24, -5.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.849987 5 Sb pz 15 -0.429609 5 Sb pz + 21 -0.294457 5 Sb pz 12 0.194286 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.330254D-01 Symmetry=b3u + MO Center= -5.3D-15, -2.6D-24, -2.6D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.850051 5 Sb px 13 -0.429631 5 Sb px + 19 -0.294388 5 Sb px 10 0.194296 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.330069D-01 Symmetry=b2u + MO Center= -2.6D-24, -5.3D-15, -2.6D-24, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.850115 5 Sb py 14 -0.429652 5 Sb py + 20 -0.294318 5 Sb py 11 0.194305 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.159786D-01 Symmetry=ag + MO Center= -5.2D-10, -5.2D-10, -5.1D-10, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.919178 5 Sb s 5 -1.892178 5 Sb s + 34 -1.198736 5 Sb dxx 37 -1.198848 5 Sb dyy + 39 -1.198624 5 Sb dzz 28 -0.496044 5 Sb dxx + 31 -0.496009 5 Sb dyy 33 -0.496079 5 Sb dzz + 4 -0.441502 5 Sb s 3 -0.346935 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.529104D-01 Symmetry=b1u + MO Center= 2.1D-20, 2.1D-20, 5.1D-10, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.338540 5 Sb pz 18 1.225127 5 Sb pz + 15 -0.417127 5 Sb pz 12 0.180979 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.529575D-01 Symmetry=b3u + MO Center= 5.2D-10, 2.2D-20, 2.2D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.338556 5 Sb px 16 1.225083 5 Sb px + 13 -0.417104 5 Sb px 10 0.180969 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.530046D-01 Symmetry=b2u + MO Center= 2.2D-20, 5.2D-10, 2.2D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.338571 5 Sb py 17 1.225039 5 Sb py + 14 -0.417081 5 Sb py 11 0.180958 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.618459D-01 Symmetry=ag + MO Center= -1.4D-26, 2.9D-27, -1.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007442 5 Sb dzz 34 -0.737296 5 Sb dxx + 33 -0.320254 5 Sb dzz 37 -0.269731 5 Sb dyy + 28 0.234554 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.618484D-01 Symmetry=b2g + MO Center= -1.8D-34, 3.8D-38, -1.8D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806266 5 Sb dxz 30 -0.574374 5 Sb dxz + 24 0.193240 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.618611D-01 Symmetry=b3g + MO Center= -2.8D-35, -1.7D-34, -1.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806266 5 Sb dyz 32 -0.574372 5 Sb dyz + 26 0.193239 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.618737D-01 Symmetry=b1g + MO Center= -1.6D-34, -1.9D-34, -3.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806266 5 Sb dxy 29 -0.574371 5 Sb dxy + 23 0.193239 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.618762D-01 Symmetry=ag + MO Center= -1.0D-26, 3.7D-26, -6.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007186 5 Sb dyy 34 -0.737515 5 Sb dxx + 31 -0.320375 5 Sb dyy 39 -0.270087 5 Sb dzz + 28 0.234419 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.487439D-01 Symmetry=ag + MO Center= 3.4D-24, 1.7D-24, 1.2D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.840273 5 Sb s 34 -2.607879 5 Sb dxx + 37 -2.607895 5 Sb dyy 39 -2.607863 5 Sb dzz + 28 -0.987552 5 Sb dxx 31 -0.987546 5 Sb dyy + 33 -0.987557 5 Sb dzz 5 0.661007 5 Sb s + 4 -0.411657 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7506 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.783546 -15.212936 -5.570611 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.783064 -15.212548 -5.570516 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.784029 -15.213324 -5.570705 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + PBE96 Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.393 -0.133 7.069 + 2 2 24 26 b3g -0.393 -0.133 7.069 + 3 2 24 27 b2g -0.393 -0.133 7.070 + 4 1 27 28 b2g -0.203 0.073 7.527 + 5 1 26 28 b3g -0.203 0.073 7.527 + 6 1 25 28 b1g -0.203 0.073 7.528 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 6.2 + 2 12 0 0.10E-01 0.23E-01 6.6 + 3 18 3 0.14E-03 0.66E-04 6.6 + 4 21 6 0.35E-05 0.47E-08 5.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6314.682761230388 a.u. + = 3.7506 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.261254474 a.u. 7.1091 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00015 Y 0.00008 Z -0.54896 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05249 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05410 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.09496 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22454 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06016 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.20135 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.20136 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92326 + ---------------------------------------------------------------------------- + Root 2 b3g 0.261270697 a.u. 7.1095 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.54941 Y 0.00015 Z -0.00015 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05258 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05409 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.20133 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.09556 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16442 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16436 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.20135 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92319 + ---------------------------------------------------------------------------- + Root 3 b2g 0.261286909 a.u. 7.1100 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00015 Y 0.54986 Z 0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05267 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05407 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20132 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20133 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.09616 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06018 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22459 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92313 + ---------------------------------------------------------------------------- + Root 4 b2g 0.275195502 a.u. 7.4885 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.96104 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16945 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99506 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.09523 + ---------------------------------------------------------------------------- + Root 5 b3g 0.275210743 a.u. 7.4889 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X -0.96154 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16963 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99512 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.09469 + ---------------------------------------------------------------------------- + Root 6 b1g 0.275225996 a.u. 7.4893 eV + = 3.7511 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.96203 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16982 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99517 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.09416 + + Target root = 1 + Target symmetry = none + Ground state energy = -6314.682761230388 + Excitation energy = 0.261254474245 + Excited state energy = -6314.421506756144 + + + Task times cpu: 42.1s wall: 48.1s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RevPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2390.7 + Time prior to 1st pass: 2390.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.8830919172 -6.31D+03 1.96D-02 7.57D-01 2393.2 + 8.76D-03 7.56D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6314.9001501681 -1.71D-02 8.46D-03 4.54D-03 2395.7 + 5.34D-03 2.60D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6314.9022293316 -2.08D-03 2.94D-03 1.96D-03 2398.3 + 1.93D-03 1.43D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6314.9033515504 -1.12D-03 1.60D-04 2.50D-06 2400.8 + 8.65D-05 1.19D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6314.9033537519 -2.20D-06 6.83D-06 6.50D-09 2403.3 + 5.70D-06 2.86D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6314.9033537573 -5.39D-09 5.71D-08 3.06D-11 2405.9 + 3.94D-08 2.59D-11 + + + Total DFT energy = -6314.903353757316 + One electron energy = -8692.328788997249 + Coulomb energy = 2543.223448906792 + Exchange-Corr. energy = -165.798013666860 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000673790 + + Total iterative time = 15.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.926351D+01 Symmetry=ag + MO Center= -5.7D-28, 9.2D-28, -2.1D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958839 5 Sb dyy 22 -0.701953 5 Sb dxx + 27 -0.256886 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.077305D+00 Symmetry=ag + MO Center= 3.7D-11, 3.7D-11, 3.7D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192830 5 Sb s 3 0.695779 5 Sb s + 2 -0.265284 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.666787D+00 Symmetry=b1u + MO Center= -2.5D-21, -2.5D-21, -3.6D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170763 5 Sb pz 12 -0.694281 5 Sb pz + 9 -0.203474 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.666785D+00 Symmetry=b3u + MO Center= -3.6D-11, -2.5D-21, -2.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170763 5 Sb px 10 -0.694281 5 Sb px + 7 -0.203474 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.666784D+00 Symmetry=b2u + MO Center= -2.5D-21, -3.6D-11, -2.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170763 5 Sb py 11 -0.694281 5 Sb py + 8 -0.203474 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.302893D+00 Symmetry=ag + MO Center= -1.4D-25, -5.2D-26, 1.9D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024793 5 Sb dzz 28 -0.750047 5 Sb dxx + 27 -0.378400 5 Sb dzz 22 0.276952 5 Sb dxx + 31 -0.274744 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.302893D+00 Symmetry=b2g + MO Center= -5.4D-22, 9.0D-33, -5.4D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.837528 5 Sb dxz 24 -0.678500 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.302891D+00 Symmetry=b3g + MO Center= 9.0D-33, -5.4D-22, -5.4D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.837528 5 Sb dyz 26 -0.678500 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.302890D+00 Symmetry=b1g + MO Center= -5.4D-22, -5.4D-22, 9.0D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.837529 5 Sb dxy 23 -0.678500 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.302889D+00 Symmetry=ag + MO Center= 1.2D-25, -1.7D-25, 4.4D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.024704 5 Sb dyy 28 -0.750289 5 Sb dxx + 25 -0.378368 5 Sb dyy 22 0.277041 5 Sb dxx + 33 -0.274417 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.593626D-01 Symmetry=ag + MO Center= -2.0D-27, -5.2D-28, -1.4D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.677249 5 Sb s 4 0.520315 5 Sb s + 6 0.376442 5 Sb s 3 0.240219 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.024215D-01 Symmetry=b1u + MO Center= -5.9D-22, -5.9D-22, -4.1D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.891872 5 Sb pz 15 -0.445292 5 Sb pz + 21 -0.247966 5 Sb pz 12 0.201315 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.024054D-01 Symmetry=b3u + MO Center= -4.2D-13, -6.0D-22, -6.0D-22, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.891929 5 Sb px 13 -0.445312 5 Sb px + 19 -0.247901 5 Sb px 10 0.201323 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.023893D-01 Symmetry=b2u + MO Center= -6.0D-22, -4.2D-13, -6.0D-22, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.891986 5 Sb py 14 -0.445331 5 Sb py + 20 -0.247837 5 Sb py 11 0.201332 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.739345D-02 Symmetry=ag + MO Center= -4.5D-09, -4.5D-09, -5.7D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.871880 5 Sb s 5 -1.912339 5 Sb s + 34 -1.175615 5 Sb dxx 37 -1.175772 5 Sb dyy + 39 -1.175458 5 Sb dzz 28 -0.470171 5 Sb dxx + 31 -0.470120 5 Sb dyy 33 -0.470222 5 Sb dzz + 4 -0.404147 5 Sb s 3 -0.344221 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.103994D-01 Symmetry=b1u + MO Center= 6.7D-19, 6.7D-19, 5.7D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347928 5 Sb pz 18 1.194988 5 Sb pz + 15 -0.402871 5 Sb pz 12 0.174645 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.104471D-01 Symmetry=b3u + MO Center= 4.5D-09, 5.3D-19, 5.3D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.347940 5 Sb px 16 1.194945 5 Sb px + 13 -0.402850 5 Sb px 10 0.174635 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.104947D-01 Symmetry=b2u + MO Center= 5.3D-19, 4.5D-09, 5.3D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.347952 5 Sb py 17 1.194903 5 Sb py + 14 -0.402828 5 Sb py 11 0.174625 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.869435D-01 Symmetry=ag + MO Center= -2.7D-25, -1.0D-25, 7.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007326 5 Sb dzz 34 -0.737168 5 Sb dxx + 33 -0.328391 5 Sb dzz 37 -0.269633 5 Sb dyy + 28 0.240544 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.869458D-01 Symmetry=b2g + MO Center= -8.8D-34, 1.5D-34, 7.8D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806003 5 Sb dxz 30 -0.588996 5 Sb dxz + 24 0.198628 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.869578D-01 Symmetry=b3g + MO Center= -7.4D-37, -3.2D-34, -5.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806003 5 Sb dyz 32 -0.588995 5 Sb dyz + 26 0.198628 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.869698D-01 Symmetry=b1g + MO Center= -1.0D-33, 2.1D-34, -1.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806003 5 Sb dxy 29 -0.588994 5 Sb dxy + 23 0.198627 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.869722D-01 Symmetry=ag + MO Center= -6.2D-26, -1.2D-25, 5.4D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007009 5 Sb dyy 34 -0.737428 5 Sb dxx + 31 -0.328547 5 Sb dyy 39 -0.270106 5 Sb dzz + 28 0.240368 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.964636D-01 Symmetry=ag + MO Center= 1.1D-24, 5.8D-24, 6.4D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.889632 5 Sb s 34 -2.621909 5 Sb dxx + 37 -2.621924 5 Sb dyy 39 -2.621895 5 Sb dzz + 28 -1.009716 5 Sb dxx 31 -1.009711 5 Sb dyy + 33 -1.009721 5 Sb dzz 5 0.678184 5 Sb s + 4 -0.437948 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.926131D+01 Symmetry=ag + MO Center= -6.8D-28, 1.0D-27, -2.6D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958857 5 Sb dyy 22 -0.701966 5 Sb dxx + 27 -0.256891 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.072436D+00 Symmetry=ag + MO Center= 2.8D-11, 2.8D-11, 2.8D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.186341 5 Sb s 3 0.695213 5 Sb s + 2 -0.265257 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.661671D+00 Symmetry=b1u + MO Center= -2.0D-21, -2.0D-21, -2.6D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171730 5 Sb pz 12 -0.694670 5 Sb pz + 9 -0.203575 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.661670D+00 Symmetry=b3u + MO Center= -2.6D-11, -2.0D-21, -2.0D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171730 5 Sb px 10 -0.694670 5 Sb px + 7 -0.203575 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.661668D+00 Symmetry=b2u + MO Center= -2.0D-21, -2.6D-11, -2.0D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171731 5 Sb py 11 -0.694670 5 Sb py + 8 -0.203575 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.293148D+00 Symmetry=ag + MO Center= -1.3D-25, -4.7D-26, 1.8D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027568 5 Sb dzz 28 -0.752115 5 Sb dxx + 27 -0.379291 5 Sb dzz 22 0.277617 5 Sb dxx + 31 -0.275452 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.293148D+00 Symmetry=b2g + MO Center= -6.0D-22, 9.7D-33, -6.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842524 5 Sb dxz 24 -0.680104 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.293146D+00 Symmetry=b3g + MO Center= 9.7D-33, -6.0D-22, -6.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842524 5 Sb dyz 26 -0.680104 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.293145D+00 Symmetry=b1g + MO Center= -6.0D-22, -6.0D-22, 9.7D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842525 5 Sb dxy 23 -0.680104 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.293144D+00 Symmetry=ag + MO Center= 1.2D-25, -1.6D-25, 4.4D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027501 5 Sb dyy 28 -0.752299 5 Sb dxx + 25 -0.379267 5 Sb dyy 22 0.277685 5 Sb dxx + 33 -0.275202 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.870930D-01 Symmetry=ag + MO Center= -9.6D-10, -9.6D-10, -9.6D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.653292 5 Sb s 4 0.574244 5 Sb s + 6 0.486515 5 Sb s 3 0.244003 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.284090D-01 Symmetry=b1u + MO Center= -2.5D-19, -2.5D-19, 9.5D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.834602 5 Sb pz 15 -0.424199 5 Sb pz + 21 -0.311171 5 Sb pz 12 0.191886 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.283899D-01 Symmetry=b3u + MO Center= 9.5D-10, -2.5D-19, -2.5D-19, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.834669 5 Sb px 13 -0.424222 5 Sb px + 19 -0.311099 5 Sb px 10 0.191896 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.283708D-01 Symmetry=b2u + MO Center= -2.5D-19, 9.5D-10, -2.5D-19, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.834736 5 Sb py 14 -0.424244 5 Sb py + 20 -0.311026 5 Sb py 11 0.191905 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.130414D-01 Symmetry=ag + MO Center= -3.1D-09, -3.0D-09, -3.0D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.969583 5 Sb s 5 -1.885057 5 Sb s + 34 -1.222212 5 Sb dxx 37 -1.222316 5 Sb dyy + 39 -1.222108 5 Sb dzz 28 -0.508317 5 Sb dxx + 31 -0.508285 5 Sb dyy 33 -0.508350 5 Sb dzz + 4 -0.453244 5 Sb s 3 -0.347905 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.499546D-01 Symmetry=b1u + MO Center= 1.9D-19, 1.9D-19, 3.0D-09, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.334754 5 Sb pz 18 1.235659 5 Sb pz + 15 -0.422356 5 Sb pz 12 0.183304 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.500013D-01 Symmetry=b3u + MO Center= 3.1D-09, 1.9D-19, 1.9D-19, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.334771 5 Sb px 16 1.235614 5 Sb px + 13 -0.422333 5 Sb px 10 0.183294 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.500480D-01 Symmetry=b2u + MO Center= 1.9D-19, 3.1D-09, 1.9D-19, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.334788 5 Sb py 17 1.235569 5 Sb py + 14 -0.422310 5 Sb py 11 0.183284 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.674867D-01 Symmetry=ag + MO Center= -1.8D-25, -1.2D-26, 2.6D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007449 5 Sb dzz 34 -0.737303 5 Sb dxx + 33 -0.319592 5 Sb dzz 37 -0.269742 5 Sb dyy + 28 0.234065 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.674892D-01 Symmetry=b2g + MO Center= 2.8D-34, -4.2D-35, -2.0D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806283 5 Sb dxz 30 -0.573183 5 Sb dxz + 24 0.192768 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.675020D-01 Symmetry=b3g + MO Center= -4.0D-35, 1.0D-34, -1.2D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806283 5 Sb dyz 32 -0.573181 5 Sb dyz + 26 0.192768 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.675148D-01 Symmetry=b1g + MO Center= -1.7D-33, -1.7D-33, 4.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806283 5 Sb dxy 29 -0.573180 5 Sb dxy + 23 0.192767 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.675173D-01 Symmetry=ag + MO Center= -1.8D-25, 1.7D-25, 2.6D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007198 5 Sb dyy 34 -0.737521 5 Sb dxx + 31 -0.319709 5 Sb dyy 39 -0.270081 5 Sb dzz + 28 0.233935 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.518164D-01 Symmetry=ag + MO Center= 1.1D-23, 1.1D-23, 1.1D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.798585 5 Sb s 34 -2.598077 5 Sb dxx + 37 -2.598094 5 Sb dyy 39 -2.598060 5 Sb dzz + 28 -0.984602 5 Sb dxx 31 -0.984596 5 Sb dyy + 33 -0.984607 5 Sb dzz 5 0.677371 5 Sb s + 4 -0.410796 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.771836 -15.196073 -5.575763 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.771353 -15.195687 -5.575666 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.772320 -15.196460 -5.575859 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RevPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.387 -0.128 7.039 + 2 2 24 26 b3g -0.387 -0.128 7.040 + 3 2 24 27 b2g -0.387 -0.128 7.040 + 4 1 27 28 b2g -0.202 0.077 7.613 + 5 1 26 28 b3g -0.202 0.077 7.614 + 6 1 25 28 b1g -0.202 0.077 7.614 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 6.2 + 2 12 0 0.13E-01 0.20E-01 6.7 + 3 18 3 0.17E-03 0.68E-04 6.7 + 4 21 6 0.26E-05 0.74E-08 5.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6314.903353757316 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.256947778 a.u. 6.9919 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00009 Y -0.00005 Z 0.52426 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04708 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05340 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.05850 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22326 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05982 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20020 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20021 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92733 + ---------------------------------------------------------------------------- + Root 2 b3g 0.256964857 a.u. 6.9924 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.52449 Y -0.00010 Z 0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04713 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05339 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20018 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.05888 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16349 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16343 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20020 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92730 + ---------------------------------------------------------------------------- + Root 3 b2g 0.256981930 a.u. 6.9928 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00009 Y 0.52473 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04717 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05338 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20018 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20019 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.05925 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05984 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22332 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92727 + ---------------------------------------------------------------------------- + Root 4 b2g 0.277029746 a.u. 7.5384 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.98386 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17877 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99795 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.06033 + ---------------------------------------------------------------------------- + Root 5 b3g 0.277045332 a.u. 7.5388 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.98423 Y -0.00002 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17892 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99797 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.06000 + ---------------------------------------------------------------------------- + Root 6 b1g 0.277060925 a.u. 7.5392 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00002 Y 0.00001 Z -0.98460 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17906 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99799 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.05968 + + Target root = 1 + Target symmetry = none + Ground state energy = -6314.903353757316 + Excitation energy = 0.256947777780 + Excited state energy = -6314.646405979535 + + + Task times cpu: 42.1s wall: 55.7s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + RPBE Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2432.8 + Time prior to 1st pass: 2432.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.9694197697 -6.31D+03 1.96D-02 7.23D-01 2435.3 + 8.47D-03 7.22D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6314.9859271122 -1.65D-02 8.67D-03 4.59D-03 2437.8 + 5.42D-03 2.65D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6314.9879980504 -2.07D-03 3.07D-03 2.06D-03 2440.4 + 1.94D-03 1.49D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6314.9892055872 -1.21D-03 1.64D-04 2.46D-06 2442.9 + 7.48D-05 1.25D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6314.9892078166 -2.23D-06 7.21D-06 6.79D-09 2445.5 + 8.03D-06 2.90D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6314.9892078225 -5.89D-09 1.61D-07 3.31D-11 2448.0 + 9.87D-08 2.85D-11 + + + Total DFT energy = -6314.989207822489 + One electron energy = -8692.283984209313 + Coulomb energy = 2543.178342049013 + Exchange-Corr. energy = -165.883565662189 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000674591 + + Total iterative time = 15.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.926390D+01 Symmetry=ag + MO Center= -8.7D-28, 1.2D-27, -3.1D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958850 5 Sb dyy 22 -0.701961 5 Sb dxx + 27 -0.256889 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.078797D+00 Symmetry=ag + MO Center= 3.9D-11, 3.9D-11, 3.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.192278 5 Sb s 3 0.695651 5 Sb s + 2 -0.265251 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.667943D+00 Symmetry=b1u + MO Center= -2.6D-21, -2.6D-21, -3.7D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.170809 5 Sb pz 12 -0.694260 5 Sb pz + 9 -0.203463 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.667941D+00 Symmetry=b3u + MO Center= -3.7D-11, -2.6D-21, -2.6D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.170809 5 Sb px 10 -0.694260 5 Sb px + 7 -0.203463 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.667940D+00 Symmetry=b2u + MO Center= -2.6D-21, -3.7D-11, -2.6D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.170809 5 Sb py 11 -0.694260 5 Sb py + 8 -0.203463 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.303670D+00 Symmetry=ag + MO Center= -1.5D-25, -5.5D-26, 2.1D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.024834 5 Sb dzz 28 -0.750071 5 Sb dxx + 27 -0.378388 5 Sb dzz 22 0.276941 5 Sb dxx + 31 -0.274761 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.303669D+00 Symmetry=b2g + MO Center= -5.6D-22, 9.7D-33, -5.6D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.837599 5 Sb dxz 24 -0.678477 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.303668D+00 Symmetry=b3g + MO Center= 9.7D-33, -5.6D-22, -5.6D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.837599 5 Sb dyz 26 -0.678478 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.303667D+00 Symmetry=b1g + MO Center= -5.6D-22, -5.6D-22, 9.8D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.837599 5 Sb dxy 23 -0.678478 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.303666D+00 Symmetry=ag + MO Center= 1.3D-25, -1.8D-25, 5.0D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.024742 5 Sb dyy 28 -0.750322 5 Sb dxx + 25 -0.378355 5 Sb dyy 22 0.277033 5 Sb dxx + 33 -0.274421 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.595209D-01 Symmetry=ag + MO Center= -1.4D-09, -1.4D-09, -1.4D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.678258 5 Sb s 4 0.518738 5 Sb s + 6 0.374188 5 Sb s 3 0.240085 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.026788D-01 Symmetry=b1u + MO Center= -4.4D-19, -4.4D-19, 1.4D-09, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.890655 5 Sb pz 15 -0.444813 5 Sb pz + 21 -0.249338 5 Sb pz 12 0.201085 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.026626D-01 Symmetry=b3u + MO Center= 1.4D-09, -4.3D-19, -4.3D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.890712 5 Sb px 13 -0.444832 5 Sb px + 19 -0.249274 5 Sb px 10 0.201094 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.026465D-01 Symmetry=b2u + MO Center= -4.3D-19, 1.4D-09, -4.3D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.890769 5 Sb py 14 -0.444851 5 Sb py + 20 -0.249209 5 Sb py 11 0.201102 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.665999D-02 Symmetry=ag + MO Center= -5.3D-09, -5.3D-09, -6.5D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.895105 5 Sb s 5 -1.907216 5 Sb s + 34 -1.186209 5 Sb dxx 37 -1.186364 5 Sb dyy + 39 -1.186053 5 Sb dzz 28 -0.476838 5 Sb dxx + 31 -0.476787 5 Sb dyy 33 -0.476888 5 Sb dzz + 4 -0.410857 5 Sb s 3 -0.344480 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.076270D-01 Symmetry=b1u + MO Center= 8.3D-19, 8.3D-19, 6.5D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347675 5 Sb pz 18 1.195895 5 Sb pz + 15 -0.403273 5 Sb pz 12 0.174810 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.076743D-01 Symmetry=b3u + MO Center= 5.3D-09, 6.8D-19, 6.8D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.347687 5 Sb px 16 1.195853 5 Sb px + 13 -0.403252 5 Sb px 10 0.174801 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.077216D-01 Symmetry=b2u + MO Center= 6.8D-19, 5.3D-09, 6.8D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.347699 5 Sb py 17 1.195810 5 Sb py + 14 -0.403230 5 Sb py 11 0.174791 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.867422D-01 Symmetry=ag + MO Center= -5.3D-25, -1.3D-25, 5.5D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007330 5 Sb dzz 34 -0.737168 5 Sb dxx + 33 -0.328269 5 Sb dzz 37 -0.269633 5 Sb dyy + 28 0.240457 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.867446D-01 Symmetry=b2g + MO Center= -1.0D-33, -8.3D-37, 2.0D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806008 5 Sb dxz 30 -0.588779 5 Sb dxz + 24 0.198535 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.867566D-01 Symmetry=b3g + MO Center= 6.9D-36, -4.9D-34, 3.2D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806008 5 Sb dyz 32 -0.588778 5 Sb dyz + 26 0.198534 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.867687D-01 Symmetry=b1g + MO Center= 3.8D-33, 2.5D-33, -4.4D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806008 5 Sb dxy 29 -0.588777 5 Sb dxy + 23 0.198534 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.867710D-01 Symmetry=ag + MO Center= 2.3D-25, -2.2D-25, 9.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007010 5 Sb dyy 34 -0.737432 5 Sb dxx + 31 -0.328427 5 Sb dyy 39 -0.270108 5 Sb dzz + 28 0.240278 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.944466D-01 Symmetry=ag + MO Center= -3.7D-24, -3.4D-24, 1.3D-23, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.873569 5 Sb s 34 -2.618540 5 Sb dxx + 37 -2.618555 5 Sb dyy 39 -2.618524 5 Sb dzz + 28 -1.010521 5 Sb dxx 31 -1.010516 5 Sb dyy + 33 -1.010526 5 Sb dzz 5 0.687426 5 Sb s + 4 -0.440769 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.926172D+01 Symmetry=ag + MO Center= -7.0D-30, 1.6D-29, -6.9D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.958868 5 Sb dyy 22 -0.701975 5 Sb dxx + 27 -0.256894 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.074062D+00 Symmetry=ag + MO Center= 2.9D-11, 2.9D-11, 2.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.185389 5 Sb s 3 0.695045 5 Sb s + 2 -0.265214 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.662996D+00 Symmetry=b1u + MO Center= -1.4D-21, -1.4D-21, -2.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171783 5 Sb pz 12 -0.694651 5 Sb pz + 9 -0.203565 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.662994D+00 Symmetry=b3u + MO Center= -2.9D-11, -1.4D-21, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171783 5 Sb px 10 -0.694651 5 Sb px + 7 -0.203565 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.662993D+00 Symmetry=b2u + MO Center= -1.4D-21, -2.9D-11, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171784 5 Sb py 11 -0.694651 5 Sb py + 8 -0.203565 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.294072D+00 Symmetry=ag + MO Center= 1.0D-26, 3.2D-27, -1.1D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027679 5 Sb dzz 28 -0.752192 5 Sb dxx + 27 -0.379302 5 Sb dzz 22 0.277624 5 Sb dxx + 31 -0.275487 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.294072D+00 Symmetry=b2g + MO Center= 4.0D-23, -5.1D-34, 4.0D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842720 5 Sb dxz 24 -0.680123 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.294070D+00 Symmetry=b3g + MO Center= -5.1D-34, 4.0D-23, 4.0D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842721 5 Sb dyz 26 -0.680123 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.294068D+00 Symmetry=b1g + MO Center= 4.0D-23, 4.0D-23, -5.1D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842721 5 Sb dxy 23 -0.680123 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.294068D+00 Symmetry=ag + MO Center= -8.2D-27, 1.1D-26, -2.9D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027609 5 Sb dyy 28 -0.752383 5 Sb dxx + 25 -0.379277 5 Sb dyy 22 0.277695 5 Sb dxx + 33 -0.275226 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.860356D-01 Symmetry=ag + MO Center= -3.9D-28, 2.8D-28, -1.2D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.642675 5 Sb s 4 0.577194 5 Sb s + 6 0.506658 5 Sb s 3 0.242809 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.288603D-01 Symmetry=b1u + MO Center= -4.9D-23, -4.9D-23, 1.1D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.823832 5 Sb pz 15 -0.420427 5 Sb pz + 21 -0.322758 5 Sb pz 12 0.190224 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.288412D-01 Symmetry=b3u + MO Center= 1.1D-13, -4.9D-23, -4.9D-23, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.823900 5 Sb px 13 -0.420450 5 Sb px + 19 -0.322685 5 Sb px 10 0.190234 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.288221D-01 Symmetry=b2u + MO Center= -4.9D-23, 1.1D-13, -4.9D-23, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.823968 5 Sb py 14 -0.420473 5 Sb py + 20 -0.322613 5 Sb py 11 0.190244 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.085737D-01 Symmetry=ag + MO Center= -3.4D-09, -3.4D-09, -3.4D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.950190 5 Sb s 5 -1.893743 5 Sb s + 34 -1.213976 5 Sb dxx 37 -1.214075 5 Sb dyy + 39 -1.213877 5 Sb dzz 28 -0.500962 5 Sb dxx + 31 -0.500931 5 Sb dyy 33 -0.500993 5 Sb dzz + 4 -0.445931 5 Sb s 3 -0.348311 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.498836D-01 Symmetry=b1u + MO Center= 2.0D-19, 2.0D-19, 3.4D-09, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.331999 5 Sb pz 18 1.242865 5 Sb pz + 15 -0.425970 5 Sb pz 12 0.184921 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.499301D-01 Symmetry=b3u + MO Center= 3.4D-09, 2.0D-19, 2.0D-19, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.332017 5 Sb px 16 1.242820 5 Sb px + 13 -0.425947 5 Sb px 10 0.184911 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.499766D-01 Symmetry=b2u + MO Center= 2.0D-19, 3.4D-09, 2.0D-19, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.332035 5 Sb py 17 1.242775 5 Sb py + 14 -0.425923 5 Sb py 11 0.184900 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.667023D-01 Symmetry=ag + MO Center= -1.3D-25, 1.3D-26, -7.9D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007446 5 Sb dzz 34 -0.737313 5 Sb dxx + 33 -0.319246 5 Sb dzz 37 -0.269753 5 Sb dyy + 28 0.233804 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.667047D-01 Symmetry=b2g + MO Center= -2.2D-34, 3.8D-35, -7.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806291 5 Sb dxz 30 -0.572554 5 Sb dxz + 24 0.192524 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.667173D-01 Symmetry=b3g + MO Center= -4.8D-35, 2.4D-34, -1.6D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806291 5 Sb dyz 32 -0.572553 5 Sb dyz + 26 0.192523 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.667298D-01 Symmetry=b1g + MO Center= -1.1D-33, -7.1D-34, 4.8D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806291 5 Sb dxy 29 -0.572551 5 Sb dxy + 23 0.192523 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.667322D-01 Symmetry=ag + MO Center= -1.2D-25, 1.0D-25, -2.8D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007210 5 Sb dyy 34 -0.737518 5 Sb dxx + 31 -0.319354 5 Sb dyy 39 -0.270072 5 Sb dzz + 28 0.233684 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.535202D-01 Symmetry=ag + MO Center= 2.0D-24, 1.2D-23, 7.3D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.810902 5 Sb s 34 -2.601187 5 Sb dxx + 37 -2.601202 5 Sb dyy 39 -2.601171 5 Sb dzz + 28 -0.986206 5 Sb dxx 31 -0.986201 5 Sb dyy + 33 -0.986211 5 Sb dzz 5 0.673046 5 Sb s + 4 -0.412588 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.799202 -15.211476 -5.587727 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.798718 -15.211088 -5.587630 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.799687 -15.211864 -5.587823 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + RPBE Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.386 -0.129 6.998 + 2 2 24 26 b3g -0.386 -0.129 6.999 + 3 2 24 27 b2g -0.386 -0.129 6.999 + 4 1 27 28 b2g -0.203 0.077 7.600 + 5 1 26 28 b3g -0.203 0.077 7.601 + 6 1 25 28 b1g -0.203 0.077 7.601 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.99E-01 0.10+100 6.2 + 2 12 0 0.14E-01 0.21E-01 6.6 + 3 18 3 0.19E-03 0.99E-04 6.7 + 4 21 6 0.25E-05 0.89E-08 5.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6314.989207822489 a.u. + = 3.7509 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.256867738 a.u. 6.9897 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00011 Y -0.00005 Z 0.51738 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04584 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05345 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22337 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05985 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20030 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20031 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92791 + ---------------------------------------------------------------------------- + Root 2 b3g 0.256885263 a.u. 6.9902 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.51759 Y 0.00011 Z -0.00011 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04588 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05344 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.20029 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16357 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16351 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.20030 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92789 + ---------------------------------------------------------------------------- + Root 3 b2g 0.256902782 a.u. 6.9907 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00011 Y -0.51781 Z -0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04592 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05343 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.20028 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.20029 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05987 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22343 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92787 + ---------------------------------------------------------------------------- + Root 4 b2g 0.277464434 a.u. 7.5502 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00003 Y 0.99390 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18273 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99856 + ---------------------------------------------------------------------------- + Root 5 b3g 0.277480232 a.u. 7.5506 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.99425 Y -0.00003 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18287 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99857 + ---------------------------------------------------------------------------- + Root 6 b1g 0.277496036 a.u. 7.5511 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.00003 Y -0.00001 Z 0.99461 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18301 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99859 + + Target root = 1 + Target symmetry = none + Ground state energy = -6314.989207822489 + Excitation energy = 0.256867737982 + Excited state energy = -6314.732340084507 + + + Task times cpu: 42.1s wall: 58.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.000 + HCTH Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2474.9 + Time prior to 1st pass: 2474.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6319.2778262413 -6.32D+03 2.77D-02 1.41D+00 2477.8 + 1.42D-02 1.40D+00 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6319.3013031832 -2.35D-02 9.76D-03 9.37D-03 2480.6 + 6.17D-03 7.66D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6319.3101515539 -8.85D-03 2.02D-03 2.24D-03 2483.5 + 3.10D-03 2.74D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6319.3111847440 -1.03D-03 8.96D-04 2.94D-05 2486.4 + 2.60D-03 5.35D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6319.3112385010 -5.38D-05 3.83D-04 6.01D-06 2489.3 + 4.95D-04 2.60D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6319.3112413493 -2.85D-06 1.19D-04 6.33D-07 2492.2 + 2.65D-04 4.10D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6319.3112432714 -1.92D-06 1.37D-05 5.70D-09 2495.0 + 2.24D-05 3.55D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -6319.3112431893 8.21D-08 3.62D-06 2.04D-09 2497.9 + 2.05D-06 1.66D-09 + + + Total DFT energy = -6319.311243189301 + One electron energy = -8694.683527379861 + Coulomb energy = 2545.663248935661 + Exchange-Corr. energy = -170.290964745102 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000653315 + + Total iterative time = 23.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.948063D+01 Symmetry=ag + MO Center= -7.0D-28, 1.0D-27, -2.0D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959779 5 Sb dyy 22 -0.702641 5 Sb dxx + 27 -0.257138 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.127609D+00 Symmetry=ag + MO Center= 3.5D-11, 3.5D-11, 3.5D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.226471 5 Sb s 3 0.694547 5 Sb s + 2 -0.266324 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.716682D+00 Symmetry=b1u + MO Center= -2.1D-21, -2.1D-21, -3.3D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173135 5 Sb pz 12 -0.693536 5 Sb pz + 9 -0.202896 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.716680D+00 Symmetry=b3u + MO Center= -3.3D-11, -2.1D-21, -2.1D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173135 5 Sb px 10 -0.693536 5 Sb px + 7 -0.202896 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.716679D+00 Symmetry=b2u + MO Center= -2.1D-21, -3.3D-11, -2.1D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173135 5 Sb py 11 -0.693536 5 Sb py + 8 -0.202896 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.343738D+00 Symmetry=ag + MO Center= -1.0D-25, -3.8D-26, 1.4D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027095 5 Sb dzz 28 -0.751769 5 Sb dxx + 27 -0.376935 5 Sb dzz 22 0.275893 5 Sb dxx + 31 -0.275325 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.343737D+00 Symmetry=b2g + MO Center= -5.0D-22, 7.5D-33, -5.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841675 5 Sb dxz 24 -0.675880 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.343736D+00 Symmetry=b3g + MO Center= 7.5D-33, -5.0D-22, -5.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841676 5 Sb dyz 26 -0.675880 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.343735D+00 Symmetry=b1g + MO Center= -5.0D-22, -5.0D-22, 7.6D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841676 5 Sb dxy 23 -0.675880 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.343734D+00 Symmetry=ag + MO Center= 1.0D-25, -1.4D-25, 3.6D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027027 5 Sb dyy 28 -0.751953 5 Sb dxx + 25 -0.376911 5 Sb dyy 22 0.275961 5 Sb dxx + 33 -0.275075 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.633594D-01 Symmetry=ag + MO Center= -1.3D-09, -1.3D-09, -1.3D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691059 5 Sb s 4 0.545461 5 Sb s + 6 0.330442 5 Sb s 3 0.242961 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.022014D-01 Symmetry=b1u + MO Center= -3.6D-19, -3.6D-19, 1.3D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.924873 5 Sb pz 15 -0.452699 5 Sb pz + 21 -0.210243 5 Sb pz 12 0.203539 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.021859D-01 Symmetry=b3u + MO Center= 1.3D-09, -3.6D-19, -3.6D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.924924 5 Sb px 13 -0.452715 5 Sb px + 19 -0.210184 5 Sb px 10 0.203546 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.021703D-01 Symmetry=b2u + MO Center= -3.6D-19, 1.3D-09, -3.6D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.924975 5 Sb py 14 -0.452732 5 Sb py + 20 -0.210126 5 Sb py 11 0.203553 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.261717D-02 Symmetry=ag + MO Center= -1.1D-24, -2.5D-26, -6.8D-25, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.805392 5 Sb s 5 -1.903334 5 Sb s + 34 -1.144787 5 Sb dxx 37 -1.144973 5 Sb dyy + 39 -1.144600 5 Sb dzz 28 -0.467986 5 Sb dxx + 31 -0.467927 5 Sb dyy 33 -0.468046 5 Sb dzz + 4 -0.410027 5 Sb s 3 -0.341314 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.203841D-01 Symmetry=b1u + MO Center= 3.3D-20, 3.3D-20, 1.5D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.354321 5 Sb pz 18 1.169610 5 Sb pz + 15 -0.387639 5 Sb pz 12 0.167072 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.204320D-01 Symmetry=b3u + MO Center= 1.6D-13, 3.2D-20, 3.2D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.354330 5 Sb px 16 1.169570 5 Sb px + 13 -0.387619 5 Sb px 10 0.167063 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.204799D-01 Symmetry=b2u + MO Center= 3.2D-20, 1.4D-13, 3.2D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354339 5 Sb py 17 1.169530 5 Sb py + 14 -0.387600 5 Sb py 11 0.167054 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.878511D-01 Symmetry=ag + MO Center= -2.1D-25, -1.2D-25, 1.4D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007480 5 Sb dzz 34 -0.737251 5 Sb dxx + 33 -0.321223 5 Sb dzz 37 -0.269637 5 Sb dyy + 28 0.235317 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.878535D-01 Symmetry=b2g + MO Center= 5.0D-35, 1.9D-38, 7.5D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806244 5 Sb dxz 30 -0.576162 5 Sb dxz + 24 0.192873 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.878657D-01 Symmetry=b3g + MO Center= 6.8D-36, -1.4D-34, 2.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806244 5 Sb dyz 32 -0.576161 5 Sb dyz + 26 0.192873 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.878779D-01 Symmetry=b1g + MO Center= 2.7D-34, 2.3D-34, 5.4D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806244 5 Sb dxy 29 -0.576160 5 Sb dxy + 23 0.192873 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.878803D-01 Symmetry=ag + MO Center= 1.7D-25, -7.5D-26, 5.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007124 5 Sb dyy 34 -0.737540 5 Sb dxx + 31 -0.321401 5 Sb dyy 39 -0.270175 5 Sb dzz + 28 0.235116 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.983794D-01 Symmetry=ag + MO Center= -1.1D-24, 6.4D-25, -5.1D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.935053 5 Sb s 34 -2.627164 5 Sb dxx + 37 -2.627179 5 Sb dyy 39 -2.627150 5 Sb dzz + 28 -0.988366 5 Sb dxx 31 -0.988362 5 Sb dyy + 33 -0.988371 5 Sb dzz 5 0.627698 5 Sb s + 4 -0.399360 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.947809D+01 Symmetry=ag + MO Center= -1.3D-27, 1.9D-27, -4.8D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959800 5 Sb dyy 22 -0.702661 5 Sb dxx + 27 -0.257139 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.123738D+00 Symmetry=ag + MO Center= 1.4D-27, 1.5D-27, 1.4D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.214560 5 Sb s 3 0.693517 5 Sb s + 2 -0.266194 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.712844D+00 Symmetry=b1u + MO Center= -1.2D-21, -1.2D-21, 2.4D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174307 5 Sb pz 12 -0.694000 5 Sb pz + 9 -0.203014 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.712843D+00 Symmetry=b3u + MO Center= 2.4D-12, -1.2D-21, -1.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174307 5 Sb px 10 -0.694000 5 Sb px + 7 -0.203014 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.712841D+00 Symmetry=b2u + MO Center= -1.2D-21, 2.4D-12, -1.2D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174308 5 Sb py 11 -0.694000 5 Sb py + 8 -0.203014 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.334178D+00 Symmetry=ag + MO Center= -2.3D-25, -8.4D-26, 3.1D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030419 5 Sb dzz 28 -0.754183 5 Sb dxx + 27 -0.377992 5 Sb dzz 22 0.276659 5 Sb dxx + 31 -0.276236 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.334178D+00 Symmetry=b2g + MO Center= -9.7D-22, 3.7D-33, -9.7D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.847626 5 Sb dxz 24 -0.677771 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.334176D+00 Symmetry=b3g + MO Center= 3.7D-33, -9.7D-22, -9.7D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.847626 5 Sb dyz 26 -0.677771 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.334174D+00 Symmetry=b1g + MO Center= -9.7D-22, -9.7D-22, 3.7D-33, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.847627 5 Sb dxy 23 -0.677771 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.334174D+00 Symmetry=ag + MO Center= 2.1D-25, -2.8D-25, 7.5D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030341 5 Sb dyy 28 -0.754397 5 Sb dxx + 25 -0.377963 5 Sb dyy 22 0.276738 5 Sb dxx + 33 -0.275943 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.834577D-01 Symmetry=ag + MO Center= -1.5D-09, -1.5D-09, -1.5D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641098 5 Sb s 6 0.605387 5 Sb s + 5 0.537920 5 Sb s 3 0.233933 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.378702D-01 Symmetry=b1u + MO Center= -5.1D-19, -5.1D-19, 1.5D-09, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.767050 5 Sb pz 15 -0.397252 5 Sb pz + 21 -0.382378 5 Sb pz 12 0.179243 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.378514D-01 Symmetry=b3u + MO Center= 1.5D-09, -5.1D-19, -5.1D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.767122 5 Sb px 13 -0.397277 5 Sb px + 19 -0.382304 5 Sb px 10 0.179254 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.378327D-01 Symmetry=b2u + MO Center= -5.1D-19, 1.5D-09, -5.1D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.767194 5 Sb py 14 -0.397302 5 Sb py + 20 -0.382229 5 Sb py 11 0.179265 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.275588D-02 Symmetry=ag + MO Center= -3.3D-09, -3.3D-09, -3.1D-09, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.820135 5 Sb s 5 -1.931826 5 Sb s + 34 -1.162854 5 Sb dxx 37 -1.162941 5 Sb dyy + 39 -1.162768 5 Sb dzz 28 -0.476169 5 Sb dxx + 31 -0.476143 5 Sb dyy 33 -0.476195 5 Sb dzz + 4 -0.442980 5 Sb s 3 -0.353706 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.562150D-01 Symmetry=b1u + MO Center= 2.1D-19, 2.1D-19, 3.2D-09, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.316118 5 Sb pz 18 1.278656 5 Sb pz + 15 -0.441185 5 Sb pz 12 0.190995 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.562602D-01 Symmetry=b3u + MO Center= 3.4D-09, 2.2D-19, 2.2D-19, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.316139 5 Sb px 16 1.278612 5 Sb px + 13 -0.441162 5 Sb px 10 0.190985 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.563054D-01 Symmetry=b2u + MO Center= 2.2D-19, 3.4D-09, 2.2D-19, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.316161 5 Sb py 17 1.278569 5 Sb py + 14 -0.441140 5 Sb py 11 0.190975 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.487860D-01 Symmetry=ag + MO Center= 5.7D-26, -2.8D-26, 2.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007496 5 Sb dzz 34 -0.737401 5 Sb dxx + 33 -0.310468 5 Sb dzz 37 -0.269805 5 Sb dyy + 28 0.227354 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.487882D-01 Symmetry=b2g + MO Center= -1.1D-34, -7.0D-38, 2.4D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806435 5 Sb dxz 30 -0.556790 5 Sb dxz + 24 0.185750 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.487987D-01 Symmetry=b3g + MO Center= -1.1D-34, -5.7D-34, 9.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806435 5 Sb dyz 32 -0.556789 5 Sb dyz + 26 0.185750 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.488093D-01 Symmetry=b1g + MO Center= 8.3D-34, 2.1D-33, 1.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806435 5 Sb dxy 29 -0.556788 5 Sb dxy + 23 0.185749 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.488114D-01 Symmetry=ag + MO Center= -2.1D-25, 2.1D-25, -8.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007320 5 Sb dyy 34 -0.737546 5 Sb dxx + 31 -0.310549 5 Sb dyy 39 -0.270064 5 Sb dzz + 28 0.227262 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.432623D-01 Symmetry=ag + MO Center= -8.1D-24, 1.5D-24, 6.7D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.891195 5 Sb s 34 -2.615637 5 Sb dxx + 37 -2.615646 5 Sb dyy 39 -2.615629 5 Sb dzz + 28 -0.974919 5 Sb dxx 31 -0.974916 5 Sb dyy + 33 -0.974922 5 Sb dzz 5 0.624923 5 Sb s + 4 -0.384315 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.999 0.992 0.992 0.992 0.999 0.992 0.992 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.992 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7535 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.381532 -14.712254 -5.669278 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.381099 -14.711914 -5.669185 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.381965 -14.712594 -5.669371 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH Method XC Functional + HCTH Exchange Functional 1.00 + HCTH Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.383 -0.138 6.683 + 2 2 24 26 b3g -0.383 -0.138 6.683 + 3 2 24 27 b2g -0.383 -0.138 6.684 + 4 1 27 28 b2g -0.202 0.093 8.022 + 5 1 26 28 b3g -0.202 0.093 8.022 + 6 1 25 28 b1g -0.202 0.093 8.022 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.96E-01 0.10+100 6.3 + 2 12 0 0.15E-01 0.21E-01 6.7 + 3 18 3 0.42E-03 0.18E-03 6.8 + 4 21 6 0.85E-05 0.90E-07 5.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6319.311243189301 a.u. + = 3.7535 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.267998764 a.u. 7.2926 eV + = 3.7570 + ---------------------------------------------------------------------------- + Transition Moments X -0.00014 Y -0.00007 Z 0.49930 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04454 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22935 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06145 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.20566 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.20567 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92555 + ---------------------------------------------------------------------------- + Root 2 b3g 0.268017930 a.u. 7.2931 eV + = 3.7569 + ---------------------------------------------------------------------------- + Transition Moments X -0.49945 Y 0.00014 Z -0.00014 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04457 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.20565 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16796 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16789 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.20567 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92554 + ---------------------------------------------------------------------------- + Root 3 b2g 0.268037091 a.u. 7.2937 eV + = 3.7569 + ---------------------------------------------------------------------------- + Transition Moments X 0.00014 Y 0.49960 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04460 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20566 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20567 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06148 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22943 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92552 + ---------------------------------------------------------------------------- + Root 4 b2g 0.288987831 a.u. 7.8638 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.00010 Y -0.97860 Z -0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18450 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99967 + ---------------------------------------------------------------------------- + Root 5 b3g 0.289003019 a.u. 7.8642 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.97893 Y -0.00010 Z 0.00010 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18464 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99968 + ---------------------------------------------------------------------------- + Root 6 b1g 0.289018212 a.u. 7.8646 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00010 Y 0.00005 Z -0.97926 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18477 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99968 + + Target root = 1 + Target symmetry = none + Ground state energy = -6319.311243189301 + Excitation energy = 0.267998764483 + Excited state energy = -6319.043244424819 + + + Task times cpu: 50.2s wall: 94.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.000 + HCTH120 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2525.1 + Time prior to 1st pass: 2525.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6319.1083773804 -6.32D+03 2.80D-02 1.50D+00 2528.0 + 1.48D-02 1.49D+00 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6319.1332062205 -2.48D-02 1.05D-02 9.34D-03 2530.9 + 6.02D-03 7.43D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6319.1386535483 -5.45D-03 2.45D-03 2.44D-03 2533.8 + 3.19D-03 3.26D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6319.1399554898 -1.30D-03 6.54D-04 1.68D-05 2536.6 + 2.85D-03 5.99D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6319.1400091129 -5.36D-05 3.13D-04 5.44D-06 2539.5 + 2.46D-04 3.61D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6319.1400116192 -2.51D-06 8.64D-05 4.00D-07 2542.5 + 2.72D-04 3.69D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6319.1400131587 -1.54D-06 9.53D-06 2.81D-09 2545.4 + 2.34D-05 3.82D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -6319.1400130860 7.26D-08 3.07D-06 1.31D-09 2548.3 + 2.11D-06 1.42D-09 + + + Total DFT energy = -6319.140013086025 + One electron energy = -8694.517823311784 + Coulomb energy = 2545.492406416083 + Exchange-Corr. energy = -170.114596190324 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000651628 + + Total iterative time = 23.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.948122D+01 Symmetry=ag + MO Center= -3.8D-28, 5.6D-28, -1.5D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959755 5 Sb dyy 22 -0.702621 5 Sb dxx + 27 -0.257134 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.129794D+00 Symmetry=ag + MO Center= 3.0D-11, 3.0D-11, 3.0D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.228349 5 Sb s 3 0.695127 5 Sb s + 2 -0.266336 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.719105D+00 Symmetry=b1u + MO Center= -1.7D-21, -1.7D-21, -2.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173065 5 Sb pz 12 -0.693569 5 Sb pz + 9 -0.202917 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.719104D+00 Symmetry=b3u + MO Center= -2.9D-11, -1.7D-21, -1.7D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173065 5 Sb px 10 -0.693569 5 Sb px + 7 -0.202917 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.719102D+00 Symmetry=b2u + MO Center= -1.7D-21, -2.9D-11, -1.7D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173065 5 Sb py 11 -0.693569 5 Sb py + 8 -0.202917 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.346434D+00 Symmetry=ag + MO Center= -9.4D-26, -3.4D-26, 1.2D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026941 5 Sb dzz 28 -0.751667 5 Sb dxx + 27 -0.376942 5 Sb dzz 22 0.275902 5 Sb dxx + 31 -0.275272 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.346434D+00 Symmetry=b2g + MO Center= -4.6D-22, 6.3D-33, -4.6D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841405 5 Sb dxz 24 -0.675894 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.346432D+00 Symmetry=b3g + MO Center= 6.3D-33, -4.6D-22, -4.6D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841405 5 Sb dyz 26 -0.675894 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.346431D+00 Symmetry=b1g + MO Center= -4.6D-22, -4.6D-22, 6.4D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841405 5 Sb dxy 23 -0.675894 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.346431D+00 Symmetry=ag + MO Center= 8.9D-26, -1.2D-25, 3.2D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026880 5 Sb dyy 28 -0.751834 5 Sb dxx + 25 -0.376920 5 Sb dyy 22 0.275963 5 Sb dxx + 33 -0.275048 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.687553D-01 Symmetry=ag + MO Center= -1.0D-09, -1.0D-09, -1.0D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.699337 5 Sb s 4 0.541205 5 Sb s + 6 0.325544 5 Sb s 3 0.243661 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.065916D-01 Symmetry=b1u + MO Center= -2.5D-19, -2.5D-19, 1.0D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.927874 5 Sb pz 15 -0.453813 5 Sb pz + 21 -0.206764 5 Sb pz 12 0.204054 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.065760D-01 Symmetry=b3u + MO Center= 1.0D-09, -2.5D-19, -2.5D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.927924 5 Sb px 13 -0.453830 5 Sb px + 19 -0.206706 5 Sb px 10 0.204061 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.065605D-01 Symmetry=b2u + MO Center= -2.5D-19, 1.0D-09, -2.5D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.927975 5 Sb py 14 -0.453846 5 Sb py + 20 -0.206648 5 Sb py 11 0.204068 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.823298D-02 Symmetry=ag + MO Center= -1.1D-24, 5.0D-25, -3.7D-25, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.846699 5 Sb s 5 -1.892493 5 Sb s + 34 -1.163164 5 Sb dxx 37 -1.163346 5 Sb dyy + 39 -1.162982 5 Sb dzz 28 -0.480068 5 Sb dxx + 31 -0.480010 5 Sb dyy 33 -0.480126 5 Sb dzz + 4 -0.421520 5 Sb s 3 -0.341431 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.120655D-01 Symmetry=b1u + MO Center= 2.2D-20, 2.2D-20, 4.7D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.354856 5 Sb pz 18 1.167232 5 Sb pz + 15 -0.386539 5 Sb pz 12 0.166599 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.121133D-01 Symmetry=b3u + MO Center= 4.7D-13, 2.3D-20, 2.3D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.354865 5 Sb px 16 1.167192 5 Sb px + 13 -0.386519 5 Sb px 10 0.166590 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.121610D-01 Symmetry=b2u + MO Center= 2.3D-20, 4.6D-13, 2.3D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354874 5 Sb py 17 1.167152 5 Sb py + 14 -0.386500 5 Sb py 11 0.166581 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.847768D-01 Symmetry=ag + MO Center= 1.2D-26, -3.3D-26, -1.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007474 5 Sb dzz 34 -0.737243 5 Sb dxx + 33 -0.321700 5 Sb dzz 37 -0.269635 5 Sb dyy + 28 0.235668 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.847792D-01 Symmetry=b2g + MO Center= 1.0D-34, -2.9D-36, -1.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806231 5 Sb dxz 30 -0.577020 5 Sb dxz + 24 0.193215 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.847915D-01 Symmetry=b3g + MO Center= 2.9D-36, 6.4D-35, -1.7D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806231 5 Sb dyz 32 -0.577019 5 Sb dyz + 26 0.193214 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.848038D-01 Symmetry=b1g + MO Center= -1.2D-34, -9.2D-35, 2.9D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806231 5 Sb dxy 29 -0.577018 5 Sb dxy + 23 0.193214 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.848062D-01 Symmetry=ag + MO Center= 1.4D-25, -7.9D-26, -7.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007114 5 Sb dyy 34 -0.737538 5 Sb dxx + 31 -0.321880 5 Sb dyy 39 -0.270172 5 Sb dzz + 28 0.235465 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.900313D-01 Symmetry=ag + MO Center= 4.4D-25, -1.5D-26, -3.2D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.907880 5 Sb s 34 -2.621955 5 Sb dxx + 37 -2.621970 5 Sb dyy 39 -2.621940 5 Sb dzz + 28 -0.990649 5 Sb dxx 31 -0.990644 5 Sb dyy + 33 -0.990654 5 Sb dzz 5 0.643062 5 Sb s + 4 -0.406452 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.947864D+01 Symmetry=ag + MO Center= 2.6D-30, -2.4D-30, -3.2D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959777 5 Sb dyy 22 -0.702642 5 Sb dxx + 27 -0.257135 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.125823D+00 Symmetry=ag + MO Center= 3.3D-29, 3.1D-29, 2.9D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.215563 5 Sb s 3 0.693987 5 Sb s + 2 -0.266191 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.715242D+00 Symmetry=b1u + MO Center= -3.7D-25, -3.7D-25, 3.0D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174250 5 Sb pz 12 -0.694035 5 Sb pz + 9 -0.203036 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.715240D+00 Symmetry=b3u + MO Center= 3.0D-14, -3.7D-25, -3.7D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174250 5 Sb px 10 -0.694035 5 Sb px + 7 -0.203036 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.715239D+00 Symmetry=b2u + MO Center= -3.7D-25, 3.0D-14, -3.7D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174250 5 Sb py 11 -0.694035 5 Sb py + 8 -0.203036 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.336793D+00 Symmetry=ag + MO Center= -7.5D-29, -2.8D-29, 9.5D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030299 5 Sb dzz 28 -0.754094 5 Sb dxx + 27 -0.378007 5 Sb dzz 22 0.276670 5 Sb dxx + 31 -0.276206 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.336792D+00 Symmetry=b2g + MO Center= -3.2D-25, 1.7D-38, -3.2D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.847411 5 Sb dxz 24 -0.677798 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.336791D+00 Symmetry=b3g + MO Center= 1.7D-38, -3.2D-25, -3.2D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.847412 5 Sb dyz 26 -0.677798 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.336789D+00 Symmetry=b1g + MO Center= -3.2D-25, -3.2D-25, 1.7D-38, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.847412 5 Sb dxy 23 -0.677799 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.336789D+00 Symmetry=ag + MO Center= 6.6D-29, -8.4D-29, 2.1D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030221 5 Sb dyy 28 -0.754311 5 Sb dxx + 25 -0.377978 5 Sb dyy 22 0.276750 5 Sb dxx + 33 -0.275909 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.929960D-01 Symmetry=ag + MO Center= -9.2D-10, -9.2D-10, -9.2D-10, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646186 5 Sb s 6 0.648304 5 Sb s + 5 0.500486 5 Sb s 3 0.229339 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.520764D-01 Symmetry=b1u + MO Center= -2.3D-19, -2.3D-19, 9.1D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.751924 5 Sb pz 21 -0.397866 5 Sb pz + 15 -0.392102 5 Sb pz 12 0.177039 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.520583D-01 Symmetry=b3u + MO Center= 9.1D-10, -2.3D-19, -2.3D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.751996 5 Sb px 19 -0.397793 5 Sb px + 13 -0.392127 5 Sb px 10 0.177050 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.520401D-01 Symmetry=b2u + MO Center= -2.3D-19, 9.1D-10, -2.3D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.752067 5 Sb py 20 -0.397720 5 Sb py + 14 -0.392151 5 Sb py 11 0.177060 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 6.494170D-02 Symmetry=ag + MO Center= -1.6D-09, -1.6D-09, -1.4D-09, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.745665 5 Sb s 5 -1.958515 5 Sb s + 34 -1.132290 5 Sb dxx 37 -1.132373 5 Sb dyy + 39 -1.132207 5 Sb dzz 28 -0.452399 5 Sb dxx + 31 -0.452375 5 Sb dyy 33 -0.452424 5 Sb dzz + 4 -0.422230 5 Sb s 3 -0.355384 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.533251D-01 Symmetry=b1u + MO Center= 7.0D-20, 7.0D-20, 1.4D-09, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.311519 5 Sb pz 18 1.287610 5 Sb pz + 15 -0.445913 5 Sb pz 12 0.193153 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.533698D-01 Symmetry=b3u + MO Center= 1.6D-09, 7.7D-20, 7.7D-20, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.311541 5 Sb px 16 1.287568 5 Sb px + 13 -0.445891 5 Sb px 10 0.193143 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.534145D-01 Symmetry=b2u + MO Center= 7.7D-20, 1.6D-09, 7.7D-20, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.311563 5 Sb py 17 1.287526 5 Sb py + 14 -0.445869 5 Sb py 11 0.193133 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.312789D-01 Symmetry=ag + MO Center= 1.4D-25, -1.8D-26, -1.2D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007480 5 Sb dzz 34 -0.737414 5 Sb dxx + 33 -0.310867 5 Sb dzz 37 -0.269816 5 Sb dyy + 28 0.227637 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.312809D-01 Symmetry=b2g + MO Center= 1.6D-33, 8.4D-35, 6.7D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806431 5 Sb dxz 30 -0.557495 5 Sb dxz + 24 0.186037 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.312903D-01 Symmetry=b3g + MO Center= -8.0D-35, 1.5D-33, 1.6D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806431 5 Sb dyz 32 -0.557494 5 Sb dyz + 26 0.186036 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.312997D-01 Symmetry=b1g + MO Center= 1.5D-33, 7.6D-34, 2.4D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806431 5 Sb dxy 29 -0.557493 5 Sb dxy + 23 0.186036 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.313017D-01 Symmetry=ag + MO Center= -1.1D-25, 3.8D-26, -3.6D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007332 5 Sb dyy 34 -0.737531 5 Sb dxx + 31 -0.310937 5 Sb dyy 39 -0.270051 5 Sb dzz + 28 0.227556 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.346857D-01 Symmetry=ag + MO Center= -3.9D-24, -6.6D-24, -7.6D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.939361 5 Sb s 34 -2.626789 5 Sb dxx + 37 -2.626793 5 Sb dyy 39 -2.626784 5 Sb dzz + 28 -0.979847 5 Sb dxx 31 -0.979845 5 Sb dyy + 33 -0.979849 5 Sb dzz 5 0.609790 5 Sb s + 4 -0.386841 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.997 0.990 0.990 0.990 0.997 0.990 0.990 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.990 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7557 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.392415 -14.667378 -5.725037 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.391991 -14.667042 -5.724949 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.392840 -14.667714 -5.725126 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH120 Method XC Functional + HCTH120 Exchange Functional 1.00 + HCTH120 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.393 -0.152 6.556 + 2 2 24 26 b3g -0.393 -0.152 6.556 + 3 2 24 27 b2g -0.393 -0.152 6.557 + 4 1 27 28 b2g -0.207 0.088 8.022 + 5 1 26 28 b3g -0.207 0.088 8.022 + 6 1 25 28 b1g -0.207 0.088 8.023 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.96E-01 0.10+100 6.2 + 2 12 0 0.11E-01 0.26E-01 6.8 + 3 18 3 0.48E-03 0.15E-03 6.7 + 4 21 6 0.11E-04 0.13E-06 5.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6319.140013086025 a.u. + = 3.7557 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.281522443 a.u. 7.6606 eV + = 3.7623 + ---------------------------------------------------------------------------- + Transition Moments X -0.00019 Y -0.00010 Z 0.53456 + Transition Moments XX -0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00001 YZ 0.00000 ZZ -0.00001 + Dipole Oscillator Strength 0.05363 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.06974 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.23606 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06325 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.21169 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.21170 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.91833 + ---------------------------------------------------------------------------- + Root 2 b3g 0.281541740 a.u. 7.6611 eV + = 3.7623 + ---------------------------------------------------------------------------- + Transition Moments X -0.53514 Y 0.00019 Z -0.00019 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.05375 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.21167 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.07053 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.17287 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.17280 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.21169 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.91827 + ---------------------------------------------------------------------------- + Root 3 b2g 0.281561023 a.u. 7.6617 eV + = 3.7623 + ---------------------------------------------------------------------------- + Transition Moments X -0.00019 Y -0.53573 Z -0.00010 + Transition Moments XX 0.00001 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00001 YZ 0.00000 ZZ 0.00001 + Dipole Oscillator Strength 0.05387 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.21166 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.21167 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.07132 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06327 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.23613 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.91820 + ---------------------------------------------------------------------------- + Root 4 b2g 0.291514473 a.u. 7.9325 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X -0.00009 Y -0.95652 Z -0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17781 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99735 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.06690 + ---------------------------------------------------------------------------- + Root 5 b3g 0.291529106 a.u. 7.9329 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X 0.95712 Y -0.00009 Z 0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17804 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99740 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.06620 + ---------------------------------------------------------------------------- + Root 6 b1g 0.291543751 a.u. 7.9333 eV + = 3.7513 + ---------------------------------------------------------------------------- + Transition Moments X 0.00009 Y 0.00005 Z -0.95771 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17827 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99746 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.06550 + + Target root = 1 + Target symmetry = none + Ground state energy = -6319.140013086025 + Excitation energy = 0.281522442603 + Excited state energy = -6318.858490643422 + + + Task times cpu: 50.3s wall: 61.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.000 + HCTH147 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2575.4 + Time prior to 1st pass: 2575.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.8429695541 -6.32D+03 2.79D-02 1.54D+00 2578.2 + 1.39D-02 1.52D+00 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6318.8677466614 -2.48D-02 1.01D-02 9.21D-03 2581.1 + 5.92D-03 7.43D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6318.8739138597 -6.17D-03 2.23D-03 2.32D-03 2584.0 + 3.28D-03 3.03D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6318.8750910860 -1.18D-03 7.33D-04 2.12D-05 2586.9 + 3.00D-03 6.92D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6318.8751504386 -5.94D-05 3.19D-04 5.48D-06 2589.7 + 4.15D-04 3.51D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6318.8751526338 -2.20D-06 9.82D-05 4.81D-07 2592.7 + 2.95D-04 4.55D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6318.8751543998 -1.77D-06 9.38D-06 2.70D-09 2595.5 + 2.55D-05 4.05D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -6318.8751543266 7.32D-08 2.93D-06 1.14D-09 2598.4 + 1.91D-06 1.14D-09 + + + Total DFT energy = -6318.875154326569 + One electron energy = -8694.559226043793 + Coulomb energy = 2545.533478747269 + Exchange-Corr. energy = -169.849407030045 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000651423 + + Total iterative time = 23.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.947606D+01 Symmetry=ag + MO Center= -5.5D-28, 7.0D-28, -9.7D-18, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959737 5 Sb dyy 22 -0.702609 5 Sb dxx + 27 -0.257128 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.129433D+00 Symmetry=ag + MO Center= 3.1D-11, 3.1D-11, 3.1D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.227318 5 Sb s 3 0.695474 5 Sb s + 2 -0.266241 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.718646D+00 Symmetry=b1u + MO Center= -1.7D-21, -1.7D-21, -3.0D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173033 5 Sb pz 12 -0.693586 5 Sb pz + 9 -0.202937 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.718644D+00 Symmetry=b3u + MO Center= -3.0D-11, -1.7D-21, -1.7D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173033 5 Sb px 10 -0.693586 5 Sb px + 7 -0.202937 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.718643D+00 Symmetry=b2u + MO Center= -1.7D-21, -3.0D-11, -1.7D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173033 5 Sb py 11 -0.693586 5 Sb py + 8 -0.202937 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.345966D+00 Symmetry=ag + MO Center= -9.0D-26, -3.2D-26, -8.6D-17, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026928 5 Sb dzz 28 -0.751656 5 Sb dxx + 27 -0.376981 5 Sb dzz 22 0.275930 5 Sb dxx + 31 -0.275270 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.345966D+00 Symmetry=b2g + MO Center= -1.5D-16, 5.9D-33, -4.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841381 5 Sb dxz 24 -0.675964 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.345964D+00 Symmetry=b3g + MO Center= 5.9D-33, -1.5D-16, -4.3D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841381 5 Sb dyz 26 -0.675964 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.345963D+00 Symmetry=b1g + MO Center= -4.3D-22, -4.3D-22, 6.8D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841381 5 Sb dxy 23 -0.675964 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.345963D+00 Symmetry=ag + MO Center= 7.8D-26, -1.1D-25, -6.1D-18, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026866 5 Sb dyy 28 -0.751825 5 Sb dxx + 25 -0.376959 5 Sb dyy 22 0.275992 5 Sb dxx + 33 -0.275043 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.683470D-01 Symmetry=ag + MO Center= -1.1D-09, -1.1D-09, -1.1D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.698056 5 Sb s 4 0.541460 5 Sb s + 6 0.327152 5 Sb s 3 0.243670 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.063134D-01 Symmetry=b1u + MO Center= -2.8D-19, -2.8D-19, 1.1D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.928134 5 Sb pz 15 -0.453945 5 Sb pz + 21 -0.206463 5 Sb pz 12 0.204124 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.062979D-01 Symmetry=b3u + MO Center= 1.1D-09, -2.8D-19, -2.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.928184 5 Sb px 13 -0.453961 5 Sb px + 19 -0.206405 5 Sb px 10 0.204131 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.062824D-01 Symmetry=b2u + MO Center= -2.8D-19, 1.1D-09, -2.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.928234 5 Sb py 14 -0.453977 5 Sb py + 20 -0.206347 5 Sb py 11 0.204138 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.903413D-02 Symmetry=ag + MO Center= -5.0D-09, -5.0D-09, -7.5D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.825665 5 Sb s 5 -1.897644 5 Sb s + 34 -1.153615 5 Sb dxx 37 -1.153799 5 Sb dyy + 39 -1.153430 5 Sb dzz 28 -0.473634 5 Sb dxx + 31 -0.473576 5 Sb dyy 33 -0.473693 5 Sb dzz + 4 -0.414799 5 Sb s 3 -0.341255 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.146017D-01 Symmetry=b1u + MO Center= 9.6D-19, 9.6D-19, 7.5D-09, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.354902 5 Sb pz 18 1.167026 5 Sb pz + 15 -0.386478 5 Sb pz 12 0.166581 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.146495D-01 Symmetry=b3u + MO Center= 5.0D-09, 6.5D-19, 6.5D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.354911 5 Sb px 16 1.166986 5 Sb px + 13 -0.386458 5 Sb px 10 0.166573 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.146974D-01 Symmetry=b2u + MO Center= 6.5D-19, 5.0D-09, 6.5D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354920 5 Sb py 17 1.166946 5 Sb py + 14 -0.386439 5 Sb py 11 0.166564 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.848042D-01 Symmetry=ag + MO Center= -4.1D-25, -1.6D-25, 4.3D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007473 5 Sb dzz 34 -0.737243 5 Sb dxx + 33 -0.321741 5 Sb dzz 37 -0.269635 5 Sb dyy + 28 0.235697 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.848066D-01 Symmetry=b2g + MO Center= 8.3D-18, -3.5D-36, 3.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806230 5 Sb dxz 30 -0.577092 5 Sb dxz + 24 0.193260 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.848189D-01 Symmetry=b3g + MO Center= 3.6D-36, 8.3D-18, 3.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806230 5 Sb dyz 32 -0.577091 5 Sb dyz + 26 0.193260 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.848311D-01 Symmetry=b1g + MO Center= 2.4D-33, 1.4D-33, 2.6D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806230 5 Sb dxy 29 -0.577090 5 Sb dxy + 23 0.193259 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.848335D-01 Symmetry=ag + MO Center= 8.6D-26, 5.3D-26, 3.1D-19, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007114 5 Sb dyy 34 -0.737537 5 Sb dxx + 31 -0.321920 5 Sb dyy 39 -0.270172 5 Sb dzz + 28 0.235495 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.924224D-01 Symmetry=ag + MO Center= -1.2D-23, -1.8D-23, -2.8D-20, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.922110 5 Sb s 34 -2.624893 5 Sb dxx + 37 -2.624908 5 Sb dyy 39 -2.624878 5 Sb dzz + 28 -0.990120 5 Sb dxx 31 -0.990115 5 Sb dyy + 33 -0.990125 5 Sb dzz 5 0.635406 5 Sb s + 4 -0.404093 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.947349D+01 Symmetry=ag + MO Center= 4.7D-30, 1.9D-29, -3.4D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959759 5 Sb dyy 22 -0.702630 5 Sb dxx + 27 -0.257129 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.125344D+00 Symmetry=ag + MO Center= 2.4D-29, 2.1D-29, 2.4D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.214793 5 Sb s 3 0.694338 5 Sb s + 2 -0.266100 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.714675D+00 Symmetry=b1u + MO Center= -1.5D-24, -1.5D-24, 2.6D-15, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174176 5 Sb pz 12 -0.694034 5 Sb pz + 9 -0.203051 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.714673D+00 Symmetry=b3u + MO Center= 2.6D-15, -1.5D-24, -1.5D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174176 5 Sb px 10 -0.694034 5 Sb px + 7 -0.203051 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.714672D+00 Symmetry=b2u + MO Center= -1.5D-24, 2.6D-15, -1.5D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174176 5 Sb py 11 -0.694034 5 Sb py + 8 -0.203051 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.336442D+00 Symmetry=ag + MO Center= -3.4D-28, -1.3D-28, 4.8D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030159 5 Sb dzz 28 -0.753993 5 Sb dxx + 27 -0.378004 5 Sb dzz 22 0.276668 5 Sb dxx + 31 -0.276166 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.336442D+00 Symmetry=b2g + MO Center= -1.4D-24, 5.9D-39, -1.4D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.847160 5 Sb dxz 24 -0.677793 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.336440D+00 Symmetry=b3g + MO Center= 5.9D-39, -1.4D-24, -1.4D-24, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.847160 5 Sb dyz 26 -0.677793 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.336439D+00 Symmetry=b1g + MO Center= -1.4D-24, -1.4D-24, 5.9D-39, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.847161 5 Sb dxy 23 -0.677793 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.336438D+00 Symmetry=ag + MO Center= 2.9D-28, -4.1D-28, 1.1D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030081 5 Sb dyy 28 -0.754207 5 Sb dxx + 25 -0.377975 5 Sb dyy 22 0.276747 5 Sb dxx + 33 -0.275873 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.937954D-01 Symmetry=ag + MO Center= -1.1D-09, -1.1D-09, -1.1D-09, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.642832 5 Sb s 4 0.633761 5 Sb s + 5 0.519812 5 Sb s 3 0.230480 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.512513D-01 Symmetry=b1u + MO Center= -2.9D-19, -2.9D-19, 1.1D-09, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.754362 5 Sb pz 21 -0.395381 5 Sb pz + 15 -0.393064 5 Sb pz 12 0.177480 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.512327D-01 Symmetry=b3u + MO Center= 1.1D-09, -2.9D-19, -2.9D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.754435 5 Sb px 19 -0.395307 5 Sb px + 13 -0.393089 5 Sb px 10 0.177491 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.512142D-01 Symmetry=b2u + MO Center= -2.9D-19, 1.1D-09, -2.9D-19, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.754508 5 Sb py 20 -0.395232 5 Sb py + 14 -0.393114 5 Sb py 11 0.177501 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 6.238109D-02 Symmetry=ag + MO Center= -1.9D-09, -1.9D-09, -1.7D-09, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.835565 5 Sb s 5 -1.939511 5 Sb s + 34 -1.171572 5 Sb dxx 37 -1.171653 5 Sb dyy + 39 -1.171491 5 Sb dzz 28 -0.474581 5 Sb dxx + 31 -0.474557 5 Sb dyy 33 -0.474606 5 Sb dzz + 4 -0.439891 5 Sb s 3 -0.355228 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.473604D-01 Symmetry=b1u + MO Center= 8.5D-20, 8.5D-20, 1.7D-09, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.312270 5 Sb pz 18 1.286185 5 Sb pz + 15 -0.445258 5 Sb pz 12 0.192876 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.474055D-01 Symmetry=b3u + MO Center= 1.9D-09, 9.5D-20, 9.5D-20, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.312293 5 Sb px 16 1.286142 5 Sb px + 13 -0.445236 5 Sb px 10 0.192866 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.474505D-01 Symmetry=b2u + MO Center= 9.5D-20, 1.9D-09, 9.5D-20, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.312315 5 Sb py 17 1.286098 5 Sb py + 14 -0.445213 5 Sb py 11 0.192855 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.349270D-01 Symmetry=ag + MO Center= 2.0D-25, 4.5D-26, -1.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007485 5 Sb dzz 34 -0.737405 5 Sb dxx + 33 -0.311326 5 Sb dzz 37 -0.269810 5 Sb dyy + 28 0.227977 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.349290D-01 Symmetry=b2g + MO Center= -3.4D-34, -2.0D-36, -1.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806427 5 Sb dxz 30 -0.558323 5 Sb dxz + 24 0.186357 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.349390D-01 Symmetry=b3g + MO Center= 2.2D-36, -4.5D-34, -4.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806427 5 Sb dyz 32 -0.558322 5 Sb dyz + 26 0.186356 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.349491D-01 Symmetry=b1g + MO Center= -4.7D-34, -2.8D-34, 2.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806427 5 Sb dxy 29 -0.558321 5 Sb dxy + 23 0.186356 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.349511D-01 Symmetry=ag + MO Center= -1.3D-25, 9.0D-26, -2.4D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007323 5 Sb dyy 34 -0.737536 5 Sb dxx + 31 -0.311401 5 Sb dyy 39 -0.270056 5 Sb dzz + 28 0.227891 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.333585D-01 Symmetry=ag + MO Center= 4.5D-25, 2.4D-25, 2.7D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.870978 5 Sb s 34 -2.610309 5 Sb dxx + 37 -2.610316 5 Sb dyy 39 -2.610302 5 Sb dzz + 28 -0.971842 5 Sb dxx 31 -0.971839 5 Sb dyy + 33 -0.971845 5 Sb dzz 5 0.633457 5 Sb s + 4 -0.379527 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.998 0.990 0.990 0.990 0.998 0.990 0.990 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.990 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7549 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.371407 -14.665855 -5.705552 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.370981 -14.665520 -5.705461 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.371834 -14.666191 -5.705643 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH147 Method XC Functional + HCTH147 Exchange Functional 1.00 + HCTH147 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.394 -0.151 6.600 + 2 2 24 26 b3g -0.394 -0.151 6.600 + 3 2 24 27 b2g -0.394 -0.151 6.601 + 4 1 27 28 b2g -0.206 0.089 8.036 + 5 1 26 28 b3g -0.206 0.089 8.036 + 6 1 25 28 b1g -0.206 0.089 8.037 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.95E-01 0.10+100 6.3 + 2 12 0 0.12E-01 0.21E-01 6.7 + 3 18 3 0.48E-03 0.19E-03 6.8 + 4 21 6 0.11E-04 0.14E-06 5.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6318.875154326569 a.u. + = 3.7549 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.276677125 a.u. 7.5288 eV + = 3.7603 + ---------------------------------------------------------------------------- + Transition Moments X 0.00015 Y 0.00008 Z -0.52376 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05060 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.23177 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06210 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.20783 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.20784 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92307 + ---------------------------------------------------------------------------- + Root 2 b3g 0.276696304 a.u. 7.5293 eV + = 3.7603 + ---------------------------------------------------------------------------- + Transition Moments X 0.52407 Y -0.00015 Z 0.00015 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05066 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20783 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16973 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16966 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20784 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92304 + ---------------------------------------------------------------------------- + Root 3 b2g 0.276715475 a.u. 7.5298 eV + = 3.7603 + ---------------------------------------------------------------------------- + Transition Moments X -0.00015 Y -0.52438 Z -0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05073 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.20782 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.20783 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06213 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.23185 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92300 + ---------------------------------------------------------------------------- + Root 4 b2g 0.290973284 a.u. 7.9178 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00010 Y 0.96863 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18200 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99895 + ---------------------------------------------------------------------------- + Root 5 b3g 0.290988203 a.u. 7.9182 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X -0.96906 Y 0.00010 Z -0.00010 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18217 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99897 + ---------------------------------------------------------------------------- + Root 6 b1g 0.291003129 a.u. 7.9186 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X -0.00010 Y -0.00005 Z 0.96949 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18234 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99899 + + Target root = 1 + Target symmetry = none + Ground state energy = -6318.875154326569 + Excitation energy = 0.276677125412 + Excited state energy = -6318.598477201157 + + + Task times cpu: 50.3s wall: 77.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.000 + HCTH407 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2625.6 + Time prior to 1st pass: 2625.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.9286153815 -6.32D+03 2.75D-02 1.59D+00 2628.5 + 2.40D-02 1.59D+00 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6318.9563855591 -2.78D-02 1.01D-02 9.22D-03 2631.4 + 1.28D-02 7.06D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6318.9587518900 -2.37D-03 2.02D-03 1.97D-03 2634.2 + 1.03D-02 3.75D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6318.9603552963 -1.60D-03 8.17D-04 3.19D-05 2637.2 + 7.54D-03 2.80D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6318.9604535922 -9.83D-05 3.15D-04 4.76D-06 2640.1 + 3.97D-03 5.04D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6318.9604696058 -1.60D-05 8.00D-05 4.26D-07 2643.0 + 1.34D-03 1.36D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6318.9604795466 -9.94D-06 6.88D-06 4.02D-09 2645.8 + 1.82D-05 6.05D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -6318.9604795115 3.51D-08 2.87D-06 2.07D-09 2648.6 + 1.63D-05 4.62D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 9 -6318.9604795348 -2.34D-08 1.71D-07 2.39D-11 2651.5 + 3.75D-06 1.26D-10 + + + Total DFT energy = -6318.960479534847 + One electron energy = -8694.574014097954 + Coulomb energy = 2545.551106778749 + Exchange-Corr. energy = -169.937572215642 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000652804 + + Total iterative time = 25.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946757D+01 Symmetry=ag + MO Center= -5.0D-28, 6.8D-28, -1.8D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959675 5 Sb dyy 22 -0.702559 5 Sb dxx + 27 -0.257116 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.132756D+00 Symmetry=ag + MO Center= 3.1D-11, 3.1D-11, 3.1D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.223077 5 Sb s 3 0.695492 5 Sb s + 2 -0.266170 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.723114D+00 Symmetry=b1u + MO Center= -1.8D-21, -1.8D-21, -3.0D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.172987 5 Sb pz 12 -0.693653 5 Sb pz + 9 -0.202953 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.723112D+00 Symmetry=b3u + MO Center= -3.0D-11, -1.8D-21, -1.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172987 5 Sb px 10 -0.693653 5 Sb px + 7 -0.202953 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.723111D+00 Symmetry=b2u + MO Center= -1.8D-21, -3.0D-11, -1.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172987 5 Sb py 11 -0.693653 5 Sb py + 8 -0.202953 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.350213D+00 Symmetry=ag + MO Center= -1.1D-25, -3.8D-26, 1.5D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026978 5 Sb dzz 28 -0.751676 5 Sb dxx + 27 -0.377150 5 Sb dzz 22 0.276048 5 Sb dxx + 31 -0.275300 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.350212D+00 Symmetry=b2g + MO Center= -4.8D-22, 6.8D-33, -4.7D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841462 5 Sb dxz 24 -0.676264 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.350211D+00 Symmetry=b3g + MO Center= 6.8D-33, -4.8D-22, -4.7D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841462 5 Sb dyz 26 -0.676264 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.350210D+00 Symmetry=b1g + MO Center= -4.7D-22, -4.7D-22, 6.9D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841462 5 Sb dxy 23 -0.676264 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.350209D+00 Symmetry=ag + MO Center= 9.5D-26, -1.2D-25, 3.6D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026906 5 Sb dyy 28 -0.751871 5 Sb dxx + 25 -0.377124 5 Sb dyy 22 0.276119 5 Sb dxx + 33 -0.275036 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.708733D-01 Symmetry=ag + MO Center= -1.0D-09, -1.0D-09, -1.0D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.691071 5 Sb s 4 0.544658 5 Sb s + 6 0.337883 5 Sb s 3 0.243329 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.096261D-01 Symmetry=b1u + MO Center= -2.6D-19, -2.6D-19, 1.0D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.925232 5 Sb pz 15 -0.453036 5 Sb pz + 21 -0.209829 5 Sb pz 12 0.203759 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.096107D-01 Symmetry=b3u + MO Center= 1.0D-09, -2.6D-19, -2.6D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.925281 5 Sb px 13 -0.453052 5 Sb px + 19 -0.209771 5 Sb px 10 0.203766 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.095953D-01 Symmetry=b2u + MO Center= -2.6D-19, 1.0D-09, -2.6D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.925331 5 Sb py 14 -0.453069 5 Sb py + 20 -0.209714 5 Sb py 11 0.203773 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.500886D-02 Symmetry=ag + MO Center= -3.8D-09, -3.8D-09, -6.1D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.770109 5 Sb s 5 -1.912234 5 Sb s + 34 -1.128636 5 Sb dxx 37 -1.128820 5 Sb dyy + 39 -1.128453 5 Sb dzz 28 -0.456398 5 Sb dxx + 31 -0.456340 5 Sb dyy 33 -0.456456 5 Sb dzz + 4 -0.397112 5 Sb s 3 -0.340908 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.158875D-01 Symmetry=b1u + MO Center= 7.9D-19, 7.9D-19, 6.1D-09, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.354385 5 Sb pz 18 1.169329 5 Sb pz + 15 -0.387671 5 Sb pz 12 0.167141 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.159351D-01 Symmetry=b3u + MO Center= 3.8D-09, 4.9D-19, 4.9D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.354394 5 Sb px 16 1.169290 5 Sb px + 13 -0.387652 5 Sb px 10 0.167132 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.159828D-01 Symmetry=b2u + MO Center= 4.9D-19, 3.8D-09, 4.9D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354403 5 Sb py 17 1.169251 5 Sb py + 14 -0.387632 5 Sb py 11 0.167124 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.807126D-01 Symmetry=ag + MO Center= -1.7D-25, -1.1D-27, -3.5D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007467 5 Sb dzz 34 -0.737253 5 Sb dxx + 33 -0.321592 5 Sb dzz 37 -0.269642 5 Sb dyy + 28 0.235580 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.807149D-01 Symmetry=b2g + MO Center= -1.1D-34, 3.8D-36, -1.9D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806234 5 Sb dxz 30 -0.576816 5 Sb dxz + 24 0.193228 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.807270D-01 Symmetry=b3g + MO Center= -1.3D-34, 5.0D-34, -5.9D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806234 5 Sb dyz 32 -0.576815 5 Sb dyz + 26 0.193228 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.807390D-01 Symmetry=b1g + MO Center= -1.2D-33, -1.7D-33, -1.3D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806234 5 Sb dxy 29 -0.576814 5 Sb dxy + 23 0.193227 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.807414D-01 Symmetry=ag + MO Center= 9.7D-26, -4.6D-26, 6.4D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007125 5 Sb dyy 34 -0.737530 5 Sb dxx + 31 -0.321762 5 Sb dyy 39 -0.270166 5 Sb dzz + 28 0.235387 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.941365D-01 Symmetry=ag + MO Center= 8.1D-24, 1.2D-23, -1.3D-23, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.959917 5 Sb s 34 -2.633174 5 Sb dxx + 37 -2.633187 5 Sb dyy 39 -2.633160 5 Sb dzz + 28 -0.990810 5 Sb dxx 31 -0.990805 5 Sb dyy + 33 -0.990814 5 Sb dzz 5 0.617066 5 Sb s + 4 -0.401716 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.946506D+01 Symmetry=ag + MO Center= -1.9D-30, 9.1D-30, -2.8D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959695 5 Sb dyy 22 -0.702581 5 Sb dxx + 27 -0.257114 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.128326D+00 Symmetry=ag + MO Center= 2.9D-11, 2.9D-11, 2.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.212165 5 Sb s 3 0.694523 5 Sb s + 2 -0.266069 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.718650D+00 Symmetry=b1u + MO Center= -1.3D-21, -1.3D-21, -3.0D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174177 5 Sb pz 12 -0.694126 5 Sb pz + 9 -0.203075 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.718648D+00 Symmetry=b3u + MO Center= -3.0D-11, -1.3D-21, -1.3D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174177 5 Sb px 10 -0.694126 5 Sb px + 7 -0.203075 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.718646D+00 Symmetry=b2u + MO Center= -1.3D-21, -3.0D-11, -1.3D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174177 5 Sb py 11 -0.694126 5 Sb py + 8 -0.203075 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.339979D+00 Symmetry=ag + MO Center= 3.5D-26, 1.3D-26, -5.2D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030475 5 Sb dzz 28 -0.754239 5 Sb dxx + 27 -0.378266 5 Sb dzz 22 0.276865 5 Sb dxx + 31 -0.276237 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.339979D+00 Symmetry=b2g + MO Center= 1.6D-22, -2.1D-33, 1.6D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.847735 5 Sb dxz 24 -0.678265 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.339978D+00 Symmetry=b3g + MO Center= -2.1D-33, 1.6D-22, 1.6D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.847736 5 Sb dyz 26 -0.678265 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.339976D+00 Symmetry=b1g + MO Center= 1.6D-22, 1.6D-22, -2.1D-33, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.847736 5 Sb dxy 23 -0.678265 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.339976D+00 Symmetry=ag + MO Center= -3.6D-26, 4.7D-26, -1.3D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030406 5 Sb dyy 28 -0.754431 5 Sb dxx + 25 -0.378240 5 Sb dyy 22 0.276936 5 Sb dxx + 33 -0.275975 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.820274D-01 Symmetry=ag + MO Center= -2.1D-09, -2.1D-09, -2.0D-09, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.940706 5 Sb s 4 0.590230 5 Sb s + 5 0.509400 5 Sb s 3 0.221843 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.453793D-01 Symmetry=b1u + MO Center= -7.8D-19, -7.8D-19, 1.9D-09, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.593822 5 Sb pz 21 -0.550682 5 Sb pz + 15 -0.336532 5 Sb pz 12 0.152948 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.453563D-01 Symmetry=b3u + MO Center= 1.9D-09, -7.9D-19, -7.9D-19, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.593928 5 Sb px 19 -0.550585 5 Sb px + 13 -0.336569 5 Sb px 10 0.152964 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.453333D-01 Symmetry=b2u + MO Center= -7.9D-19, 1.9D-09, -7.9D-19, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.594034 5 Sb py 20 -0.550487 5 Sb py + 14 -0.336607 5 Sb py 11 0.152981 5 Sb py + + Vector 28 Occ=0.000000D+00 E=-6.751242D-03 Symmetry=ag + MO Center= -3.5D-09, -3.5D-09, -2.4D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.279581 5 Sb s 5 -1.863946 5 Sb s + 34 -1.382022 5 Sb dxx 37 -1.382057 5 Sb dyy + 39 -1.381986 5 Sb dzz 28 -0.588159 5 Sb dxx + 31 -0.588149 5 Sb dyy 33 -0.588169 5 Sb dzz + 4 -0.551222 5 Sb s 3 -0.363612 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 9.707137D-02 Symmetry=b1u + MO Center= 4.4D-21, 4.4D-21, 2.5D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.367738 5 Sb pz 21 1.255041 5 Sb pz + 15 -0.489376 5 Sb pz 12 0.212876 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 9.711445D-02 Symmetry=b3u + MO Center= 3.6D-09, 5.8D-21, 5.8D-21, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.367692 5 Sb px 19 1.255084 5 Sb px + 13 -0.489350 5 Sb px 10 0.212864 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 9.715754D-02 Symmetry=b2u + MO Center= 5.9D-21, 3.6D-09, 5.9D-21, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.367646 5 Sb py 20 1.255127 5 Sb py + 14 -0.489324 5 Sb py 11 0.212852 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.695916D-01 Symmetry=ag + MO Center= -3.8D-25, -9.6D-26, 1.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007469 5 Sb dzz 34 -0.737414 5 Sb dxx + 33 -0.310271 5 Sb dzz 37 -0.269875 5 Sb dyy + 28 0.227168 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.695937D-01 Symmetry=b2g + MO Center= 9.7D-34, -3.6D-35, 1.5D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806436 5 Sb dxz 30 -0.556398 5 Sb dxz + 24 0.185711 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.696037D-01 Symmetry=b3g + MO Center= -7.1D-38, 1.2D-33, -3.1D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806436 5 Sb dyz 32 -0.556397 5 Sb dyz + 26 0.185711 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.696136D-01 Symmetry=b1g + MO Center= -2.9D-34, 1.7D-33, 3.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806436 5 Sb dxy 29 -0.556396 5 Sb dxy + 23 0.185710 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.696157D-01 Symmetry=ag + MO Center= -3.3D-25, 3.7D-25, -1.3D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007349 5 Sb dyy 34 -0.737535 5 Sb dxx + 31 -0.310309 5 Sb dyy 39 -0.269994 5 Sb dzz + 28 0.227128 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.356916D-01 Symmetry=ag + MO Center= -3.4D-24, -8.6D-24, 7.0D-25, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.463617 5 Sb s 34 -2.514060 5 Sb dxx + 37 -2.514071 5 Sb dyy 39 -2.514049 5 Sb dzz + 28 -0.945261 5 Sb dxx 31 -0.945257 5 Sb dyy + 33 -0.945264 5 Sb dzz 5 0.775760 5 Sb s + 4 -0.384330 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.996 0.966 0.966 0.966 0.992 0.966 0.966 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.966 1.000 1.000 1.000 1.000 1.000 0.995 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7592 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.472762 -14.709182 -5.763580 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.472334 -14.708848 -5.763486 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.473189 -14.709516 -5.763674 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407 Method XC Functional + HCTH407 Exchange Functional 1.00 + HCTH407 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.382 -0.145 6.440 + 2 2 24 26 b3g -0.382 -0.145 6.440 + 3 2 24 27 b2g -0.382 -0.145 6.441 + 4 1 27 28 b2g -0.210 0.085 8.017 + 5 1 26 28 b3g -0.210 0.085 8.017 + 6 1 25 28 b1g -0.210 0.085 8.017 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.96E-01 0.10+100 6.3 + 2 12 0 0.43E-01 0.24E-01 6.7 + 3 18 3 0.97E-03 0.18E-02 6.8 + 4 21 6 0.27E-04 0.82E-06 5.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6318.960479534847 a.u. + = 3.7592 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.267898671 a.u. 7.2899 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X -0.00014 Y -0.00007 Z -0.52216 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04869 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.08933 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.24295 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06510 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.21786 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.21787 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.88644 + Occ. 24 beta ag --- Virt. 29 beta b1u -0.21294 + ---------------------------------------------------------------------------- + Root 2 b3g 0.267917227 a.u. 7.2904 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X -0.52236 Y -0.00014 Z 0.00014 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04874 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.21784 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.08972 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.17791 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.17784 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.21786 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.88641 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.21291 + ---------------------------------------------------------------------------- + Root 3 b2g 0.267935777 a.u. 7.2909 eV + = 3.7528 + ---------------------------------------------------------------------------- + Transition Moments X -0.00014 Y 0.52256 Z -0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04878 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.21783 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.21784 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.09012 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06511 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.24301 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.88637 + Occ. 24 beta ag --- Virt. 31 beta b2u 0.21289 + ---------------------------------------------------------------------------- + Root 4 b2g 0.290128337 a.u. 7.8948 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.00007 Y 0.95526 Z 0.00003 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17650 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99572 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.07742 + ---------------------------------------------------------------------------- + Root 5 b3g 0.290142273 a.u. 7.8952 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X 0.95563 Y -0.00007 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17664 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99575 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.07709 + ---------------------------------------------------------------------------- + Root 6 b1g 0.290156217 a.u. 7.8956 eV + = 3.7525 + ---------------------------------------------------------------------------- + Transition Moments X -0.00007 Y -0.00003 Z 0.95600 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17679 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99579 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.07676 + + Target root = 1 + Target symmetry = none + Ground state energy = -6318.960479534847 + Excitation energy = 0.267898670740 + Excited state energy = -6318.692580864107 + + + Task times cpu: 53.1s wall: 76.7s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.000 + HCTH407+ Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2678.8 + Time prior to 1st pass: 2678.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6318.9691270280 -6.32D+03 2.75D-02 1.54D+00 2681.6 + 3.58D-02 1.54D+00 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6318.9967184916 -2.76D-02 1.07D-02 9.00D-03 2684.5 + 2.35D-02 7.83D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6318.9984320035 -1.71D-03 2.32D-03 1.71D-03 2687.4 + 1.39D-02 3.47D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6319.0002173205 -1.79D-03 3.15D-04 1.88D-05 2690.4 + 3.29D-03 2.09D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6319.0002845972 -6.73D-05 9.51D-05 3.05D-07 2693.3 + 1.22D-03 8.74D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6319.0002871480 -2.55D-06 5.39D-05 2.38D-07 2696.3 + 8.11D-04 4.30D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6319.0002889709 -1.82D-06 9.75D-06 5.09D-09 2699.2 + 7.01D-06 2.30D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -6319.0002889384 3.26D-08 3.14D-06 1.83D-09 2702.1 + 3.02D-06 1.83D-09 + + + Total DFT energy = -6319.000288938355 + One electron energy = -8694.443287885739 + Coulomb energy = 2545.420205980866 + Exchange-Corr. energy = -169.977207033483 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000652870 + + Total iterative time = 23.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946845D+01 Symmetry=ag + MO Center= -1.2D-30, -7.7D-30, 1.1D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959690 5 Sb dyy 22 -0.702569 5 Sb dxx + 27 -0.257121 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.134888D+00 Symmetry=ag + MO Center= 3.3D-11, 3.3D-11, 3.3D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.220527 5 Sb s 3 0.694971 5 Sb s + 2 -0.266165 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.725029D+00 Symmetry=b1u + MO Center= -1.4D-21, -1.4D-21, -3.2D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173140 5 Sb pz 12 -0.693665 5 Sb pz + 9 -0.202946 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.725027D+00 Symmetry=b3u + MO Center= -3.2D-11, -1.4D-21, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173140 5 Sb px 10 -0.693665 5 Sb px + 7 -0.202946 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.725026D+00 Symmetry=b2u + MO Center= -1.4D-21, -3.2D-11, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173140 5 Sb py 11 -0.693665 5 Sb py + 8 -0.202946 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.351260D+00 Symmetry=ag + MO Center= 1.6D-27, -3.4D-28, 1.1D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027178 5 Sb dzz 28 -0.751818 5 Sb dxx + 27 -0.377182 5 Sb dzz 22 0.276069 5 Sb dxx + 31 -0.275359 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.351260D+00 Symmetry=b2g + MO Center= -7.9D-24, 1.2D-34, -7.6D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.841819 5 Sb dxz 24 -0.676319 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.351258D+00 Symmetry=b3g + MO Center= 1.2D-34, -7.9D-24, -7.6D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.841819 5 Sb dyz 26 -0.676319 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.351257D+00 Symmetry=b1g + MO Center= -7.6D-24, -7.6D-24, 1.2D-34, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.841819 5 Sb dxy 23 -0.676319 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.351257D+00 Symmetry=ag + MO Center= 2.4D-27, -6.7D-27, 2.3D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027104 5 Sb dyy 28 -0.752021 5 Sb dxx + 25 -0.377155 5 Sb dyy 22 0.276143 5 Sb dxx + 33 -0.275084 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.680154D-01 Symmetry=ag + MO Center= -1.1D-09, -1.1D-09, -1.1D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692859 5 Sb s 4 0.543032 5 Sb s + 6 0.330174 5 Sb s 3 0.243234 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.068723D-01 Symmetry=b1u + MO Center= -2.8D-19, -2.8D-19, 1.1D-09, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.925236 5 Sb pz 15 -0.452790 5 Sb pz + 21 -0.209823 5 Sb pz 12 0.203599 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.068568D-01 Symmetry=b3u + MO Center= 1.1D-09, -2.8D-19, -2.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.925285 5 Sb px 13 -0.452806 5 Sb px + 19 -0.209766 5 Sb px 10 0.203606 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.068414D-01 Symmetry=b2u + MO Center= -2.8D-19, 1.1D-09, -2.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.925335 5 Sb py 14 -0.452822 5 Sb py + 20 -0.209708 5 Sb py 11 0.203613 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 8.863816D-02 Symmetry=ag + MO Center= -4.5D-09, -4.5D-09, -7.4D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.800892 5 Sb s 5 -1.904722 5 Sb s + 34 -1.142605 5 Sb dxx 37 -1.142790 5 Sb dyy + 39 -1.142420 5 Sb dzz 28 -0.465944 5 Sb dxx + 31 -0.465885 5 Sb dyy 33 -0.466003 5 Sb dzz + 4 -0.407232 5 Sb s 3 -0.341279 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.148004D-01 Symmetry=b1u + MO Center= 9.8D-19, 9.8D-19, 7.4D-09, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.354386 5 Sb pz 18 1.169324 5 Sb pz + 15 -0.387502 5 Sb pz 12 0.167031 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.148474D-01 Symmetry=b3u + MO Center= 4.5D-09, 6.0D-19, 6.0D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.354395 5 Sb px 16 1.169284 5 Sb px + 13 -0.387483 5 Sb px 10 0.167022 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.148944D-01 Symmetry=b2u + MO Center= 6.0D-19, 4.5D-09, 6.0D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.354403 5 Sb py 17 1.169245 5 Sb py + 14 -0.387464 5 Sb py 11 0.167013 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.833053D-01 Symmetry=ag + MO Center= -3.0D-25, -1.5D-25, -1.4D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007482 5 Sb dzz 34 -0.737255 5 Sb dxx + 33 -0.320955 5 Sb dzz 37 -0.269639 5 Sb dyy + 28 0.235119 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.833077D-01 Symmetry=b2g + MO Center= -3.1D-35, 8.2D-36, -2.7D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806251 5 Sb dxz 30 -0.575679 5 Sb dxz + 24 0.192793 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.833199D-01 Symmetry=b3g + MO Center= -7.7D-36, 5.0D-34, -3.6D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806251 5 Sb dyz 32 -0.575678 5 Sb dyz + 26 0.192793 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.833320D-01 Symmetry=b1g + MO Center= -3.6D-33, -3.5D-33, -7.3D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806251 5 Sb dxy 29 -0.575677 5 Sb dxy + 23 0.192793 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.833344D-01 Symmetry=ag + MO Center= -2.8D-25, 2.2D-25, 8.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007129 5 Sb dyy 34 -0.737542 5 Sb dxx + 31 -0.321131 5 Sb dyy 39 -0.270174 5 Sb dzz + 28 0.234920 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.942826D-01 Symmetry=ag + MO Center= 8.8D-24, 4.8D-24, -6.9D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.940287 5 Sb s 34 -2.629225 5 Sb dxx + 37 -2.629239 5 Sb dyy 39 -2.629211 5 Sb dzz + 28 -0.992317 5 Sb dxx 31 -0.992312 5 Sb dyy + 33 -0.992322 5 Sb dzz 5 0.629540 5 Sb s + 4 -0.405875 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.946592D+01 Symmetry=ag + MO Center= 1.2D-29, -1.5D-29, 4.5D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959710 5 Sb dyy 22 -0.702592 5 Sb dxx + 27 -0.257118 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.130978D+00 Symmetry=ag + MO Center= -3.6D-29, -2.9D-29, -3.8D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.208593 5 Sb s 3 0.693919 5 Sb s + 2 -0.266030 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.721179D+00 Symmetry=b1u + MO Center= -3.0D-25, -3.0D-25, 2.9D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174337 5 Sb pz 12 -0.694139 5 Sb pz + 9 -0.203068 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.721178D+00 Symmetry=b3u + MO Center= 2.9D-14, -3.0D-25, -3.0D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174337 5 Sb px 10 -0.694139 5 Sb px + 7 -0.203068 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.721176D+00 Symmetry=b2u + MO Center= -3.0D-25, 2.9D-14, -3.0D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174338 5 Sb py 11 -0.694139 5 Sb py + 8 -0.203068 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.341619D+00 Symmetry=ag + MO Center= -4.9D-29, -2.0D-29, 6.6D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030828 5 Sb dzz 28 -0.754488 5 Sb dxx + 27 -0.378347 5 Sb dzz 22 0.276921 5 Sb dxx + 31 -0.276341 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.341619D+00 Symmetry=b2g + MO Center= -2.7D-25, 1.4D-38, -2.7D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848363 5 Sb dxz 24 -0.678409 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.341617D+00 Symmetry=b3g + MO Center= 1.4D-38, -2.7D-25, -2.7D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848363 5 Sb dyz 26 -0.678409 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.341616D+00 Symmetry=b1g + MO Center= -2.7D-25, -2.7D-25, 1.4D-38, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848364 5 Sb dxy 23 -0.678409 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.341615D+00 Symmetry=ag + MO Center= 3.5D-29, -4.6D-29, 1.5D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030753 5 Sb dyy 28 -0.754694 5 Sb dxx + 25 -0.378319 5 Sb dyy 22 0.276997 5 Sb dxx + 33 -0.276058 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.789390D-01 Symmetry=ag + MO Center= -2.4D-09, -2.4D-09, -2.4D-09, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.007690 5 Sb s 4 0.598564 5 Sb s + 5 0.464940 5 Sb s 3 0.216373 5 Sb s + 34 -0.151453 5 Sb dxx 37 -0.151473 5 Sb dyy + 39 -0.151432 5 Sb dzz + + Vector 25 Occ=0.000000D+00 E=-1.483809D-01 Symmetry=b1u + MO Center= -1.0D-18, -1.0D-18, 2.3D-09, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.575856 5 Sb pz 18 0.566144 5 Sb pz + 15 -0.326377 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.483579D-01 Symmetry=b3u + MO Center= 2.3D-09, -1.0D-18, -1.0D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.575758 5 Sb px 16 0.566252 5 Sb px + 13 -0.326416 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.483348D-01 Symmetry=b2u + MO Center= -1.0D-18, 2.3D-09, -1.0D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.575660 5 Sb py 17 0.566361 5 Sb py + 14 -0.326454 5 Sb py + + Vector 28 Occ=0.000000D+00 E=-1.289863D-02 Symmetry=ag + MO Center= -4.4D-24, -1.8D-24, -2.8D-24, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.236172 5 Sb s 5 -1.880030 5 Sb s + 34 -1.367027 5 Sb dxx 37 -1.367062 5 Sb dyy + 39 -1.366993 5 Sb dzz 28 -0.579200 5 Sb dxx + 31 -0.579191 5 Sb dyy 33 -0.579210 5 Sb dzz + 4 -0.551548 5 Sb s 3 -0.366962 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.012544D-01 Symmetry=b1u + MO Center= -1.1D-20, -1.1D-20, 1.3D-10, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.379422 5 Sb pz 21 1.243691 5 Sb pz + 15 -0.495832 5 Sb pz 12 0.215765 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.012971D-01 Symmetry=b3u + MO Center= 1.3D-10, -1.1D-20, -1.1D-20, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.379377 5 Sb px 19 1.243737 5 Sb px + 13 -0.495807 5 Sb px 10 0.215753 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.013398D-01 Symmetry=b2u + MO Center= -1.1D-20, 1.3D-10, -1.1D-20, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.379333 5 Sb py 20 1.243782 5 Sb py + 14 -0.495781 5 Sb py 11 0.215741 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.652628D-01 Symmetry=ag + MO Center= -1.6D-25, -6.1D-26, 2.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007462 5 Sb dzz 34 -0.737428 5 Sb dxx + 33 -0.309114 5 Sb dzz 37 -0.269889 5 Sb dyy + 28 0.226312 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.652647D-01 Symmetry=b2g + MO Center= -2.1D-34, -4.3D-36, -2.4D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806444 5 Sb dxz 30 -0.554314 5 Sb dxz + 24 0.184932 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.652736D-01 Symmetry=b3g + MO Center= 1.6D-35, 4.4D-34, 5.6D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806444 5 Sb dyz 32 -0.554313 5 Sb dyz + 26 0.184931 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.652824D-01 Symmetry=b1g + MO Center= -1.3D-34, 4.7D-34, -1.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806444 5 Sb dxy 29 -0.554312 5 Sb dxy + 23 0.184931 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.652843D-01 Symmetry=ag + MO Center= 5.1D-25, -4.6D-25, 1.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007365 5 Sb dyy 34 -0.737528 5 Sb dxx + 31 -0.309141 5 Sb dyy 39 -0.269982 5 Sb dzz + 28 0.226283 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.325685D-01 Symmetry=ag + MO Center= -7.0D-25, -1.4D-24, 6.6D-25, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.492560 5 Sb s 34 -2.522269 5 Sb dxx + 37 -2.522275 5 Sb dyy 39 -2.522263 5 Sb dzz + 28 -0.952830 5 Sb dxx 31 -0.952828 5 Sb dyy + 33 -0.952832 5 Sb dzz 5 0.774040 5 Sb s + 4 -0.393309 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 0.994 0.961 0.961 0.961 0.991 0.961 0.961 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.961 1.000 1.000 1.000 1.000 1.000 0.996 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7626 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.537656 -14.706444 -5.831212 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.537231 -14.706110 -5.831121 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.538081 -14.706778 -5.831302 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTH407+ Method XC Functional + HCTH407+ Exchange Functional 1.00 + HCTH407+ Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.379 -0.148 6.274 + 2 2 24 26 b3g -0.379 -0.148 6.274 + 3 2 24 27 b2g -0.379 -0.148 6.275 + 4 1 27 28 b2g -0.207 0.089 8.040 + 5 1 26 28 b3g -0.207 0.089 8.041 + 6 1 25 28 b1g -0.207 0.089 8.041 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.96E-01 0.10+100 6.3 + 2 12 0 0.46E-01 0.34E-01 6.8 + 3 18 0 0.10E-02 0.18E-02 6.8 + 4 24 6 0.22E-04 0.61E-06 6.7 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6319.000288938355 a.u. + = 3.7626 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.276427841 a.u. 7.5220 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00013 Y 0.00007 Z 0.54124 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05399 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.14719 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.25199 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06752 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.22596 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.22597 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.86778 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.22875 + ---------------------------------------------------------------------------- + Root 2 b3g 0.276446100 a.u. 7.5225 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.54166 Y 0.00013 Z -0.00013 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05407 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.22593 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.14784 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.18452 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.18444 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.22595 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.86769 + Occ. 24 beta ag --- Virt. 30 beta b3u 0.22870 + ---------------------------------------------------------------------------- + Root 3 b2g 0.276464345 a.u. 7.5230 eV + = 3.7537 + ---------------------------------------------------------------------------- + Transition Moments X 0.00013 Y -0.54208 Z 0.00007 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05416 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.22590 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.22591 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.14849 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06753 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.25202 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.86761 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.22865 + ---------------------------------------------------------------------------- + Root 4 b2g 0.292524367 a.u. 7.9600 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00005 Y 0.94232 Z 0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17317 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.98847 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.12297 + Occ. 24 beta ag --- Virt. 31 beta b2u -0.06082 + ---------------------------------------------------------------------------- + Root 5 b3g 0.292537295 a.u. 7.9603 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.94284 Y -0.00005 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17337 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.98857 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.12242 + Occ. 24 beta ag --- Virt. 30 beta b3u -0.06069 + ---------------------------------------------------------------------------- + Root 6 b1g 0.292550236 a.u. 7.9607 eV + = 3.7529 + ---------------------------------------------------------------------------- + Transition Moments X 0.00005 Y 0.00002 Z -0.94335 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17356 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.98867 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.12188 + Occ. 24 beta ag --- Virt. 29 beta b1u 0.06056 + + Target root = 1 + Target symmetry = none + Ground state energy = -6319.000288938355 + Excitation energy = 0.276427840969 + Excited state energy = -6318.723861097385 + + + Task times cpu: 52.2s wall: 94.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.000 + HCTHP1/4 Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2731.0 + Time prior to 1st pass: 2731.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6442274678 -6.32D+03 2.61D-02 2.10D+00 2733.8 + 1.40D-02 2.09D+00 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.6687739162 -2.45D-02 9.65D-03 8.36D-03 2736.7 + 6.07D-03 5.74D-03 + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.6788260488 -1.01D-02 1.87D-03 2.10D-03 2739.6 + 2.71D-03 2.21D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.6796696039 -8.44D-04 8.44D-04 3.53D-05 2742.5 + 1.66D-03 3.42D-05 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.6797097530 -4.01D-05 3.01D-04 3.90D-06 2745.4 + 3.77D-04 1.66D-06 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -6315.6797121087 -2.36D-06 7.64D-05 2.72D-07 2748.3 + 1.10D-04 1.34D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -6315.6797129304 -8.22D-07 6.84D-06 1.44D-09 2751.3 + 8.11D-06 6.51D-10 + + + Total DFT energy = -6315.679712930404 + One electron energy = -8693.823083623636 + Coulomb energy = 2544.756095709254 + Exchange-Corr. energy = -166.612725016021 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000658290 + + Total iterative time = 20.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.937919D+01 Symmetry=ag + MO Center= -1.8D-28, 2.5D-28, -6.7D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959109 5 Sb dyy 22 -0.702147 5 Sb dxx + 27 -0.256962 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.122181D+00 Symmetry=ag + MO Center= 2.9D-11, 2.9D-11, 2.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.204866 5 Sb s 3 0.698962 5 Sb s + 2 -0.265565 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.714631D+00 Symmetry=b1u + MO Center= -1.4D-21, -1.4D-21, -2.8D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171421 5 Sb pz 12 -0.694433 5 Sb pz + 9 -0.203539 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.714630D+00 Symmetry=b3u + MO Center= -2.8D-11, -1.4D-21, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171421 5 Sb px 10 -0.694433 5 Sb px + 7 -0.203539 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.714628D+00 Symmetry=b2u + MO Center= -1.4D-21, -2.8D-11, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171421 5 Sb py 11 -0.694433 5 Sb py + 8 -0.203539 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.350862D+00 Symmetry=ag + MO Center= -4.9D-26, -1.5D-26, 6.1D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025448 5 Sb dzz 28 -0.750569 5 Sb dxx + 27 -0.377981 5 Sb dzz 22 0.276661 5 Sb dxx + 31 -0.274877 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.350861D+00 Symmetry=b2g + MO Center= -2.0D-22, 2.5D-33, -2.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838725 5 Sb dxz 24 -0.677757 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.350860D+00 Symmetry=b3g + MO Center= 2.5D-33, -2.0D-22, -2.0D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838725 5 Sb dyz 26 -0.677757 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.350858D+00 Symmetry=b1g + MO Center= -2.0D-22, -2.0D-22, 2.6D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838726 5 Sb dxy 23 -0.677757 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.350858D+00 Symmetry=ag + MO Center= 4.0D-26, -5.5D-26, 1.3D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025384 5 Sb dyy 28 -0.750744 5 Sb dxx + 25 -0.377958 5 Sb dyy 22 0.276725 5 Sb dxx + 33 -0.274641 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.972752D-01 Symmetry=ag + MO Center= -8.1D-10, -8.1D-10, -8.1D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.692800 5 Sb s 4 0.524186 5 Sb s + 6 0.353005 5 Sb s 3 0.243353 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.373203D-01 Symmetry=b1u + MO Center= -1.8D-19, -1.8D-19, 8.1D-10, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.916522 5 Sb pz 15 -0.452557 5 Sb pz + 21 -0.219888 5 Sb pz 12 0.204285 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.373048D-01 Symmetry=b3u + MO Center= 8.1D-10, -1.8D-19, -1.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.916574 5 Sb px 13 -0.452574 5 Sb px + 19 -0.219828 5 Sb px 10 0.204292 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.372892D-01 Symmetry=b2u + MO Center= -1.8D-19, 8.1D-10, -1.8D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.916625 5 Sb py 14 -0.452591 5 Sb py + 20 -0.219769 5 Sb py 11 0.204300 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 5.044020D-02 Symmetry=ag + MO Center= -2.3D-09, -2.3D-09, -3.0D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.843813 5 Sb s 5 -1.908328 5 Sb s + 34 -1.161851 5 Sb dxx 37 -1.162017 5 Sb dyy + 39 -1.161685 5 Sb dzz 28 -0.467350 5 Sb dxx + 31 -0.467296 5 Sb dyy 33 -0.467403 5 Sb dzz + 4 -0.402175 5 Sb s 3 -0.343010 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 8.687220D-02 Symmetry=b1u + MO Center= 3.1D-19, 3.1D-19, 3.0D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.352791 5 Sb pz 18 1.176183 5 Sb pz + 15 -0.392752 5 Sb pz 12 0.169951 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 8.692090D-02 Symmetry=b3u + MO Center= 2.3D-09, 2.4D-19, 2.4D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.352801 5 Sb px 16 1.176143 5 Sb px + 13 -0.392732 5 Sb px 10 0.169942 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 8.696960D-02 Symmetry=b2u + MO Center= 2.4D-19, 2.3D-09, 2.4D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.352811 5 Sb py 17 1.176103 5 Sb py + 14 -0.392712 5 Sb py 11 0.169933 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.534732D-01 Symmetry=ag + MO Center= -1.1D-26, -2.7D-26, -2.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007376 5 Sb dzz 34 -0.737195 5 Sb dxx + 33 -0.326342 5 Sb dzz 37 -0.269635 5 Sb dyy + 28 0.239050 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.534755D-01 Symmetry=b2g + MO Center= 6.2D-34, 5.2D-35, -9.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806081 5 Sb dxz 30 -0.585326 5 Sb dxz + 24 0.196983 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.534875D-01 Symmetry=b3g + MO Center= -2.8D-36, 7.7D-34, 6.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806081 5 Sb dyz 32 -0.585325 5 Sb dyz + 26 0.196983 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.534995D-01 Symmetry=b1g + MO Center= 7.7D-34, -7.0D-34, 5.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806081 5 Sb dxy 29 -0.585325 5 Sb dxy + 23 0.196983 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.535019D-01 Symmetry=ag + MO Center= -3.7D-26, 1.6D-25, 2.1D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007046 5 Sb dyy 34 -0.737465 5 Sb dxx + 31 -0.326504 5 Sb dyy 39 -0.270128 5 Sb dzz + 28 0.238866 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.643503D-01 Symmetry=ag + MO Center= 8.0D-24, 2.7D-24, 5.5D-24, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.907343 5 Sb s 34 -2.623523 5 Sb dxx + 37 -2.623538 5 Sb dyy 39 -2.623509 5 Sb dzz + 28 -0.998834 5 Sb dxx 31 -0.998829 5 Sb dyy + 33 -0.998839 5 Sb dzz 5 0.654558 5 Sb s + 4 -0.418568 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.937676D+01 Symmetry=ag + MO Center= -4.9D-28, 7.1D-28, -1.9D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959130 5 Sb dyy 22 -0.702164 5 Sb dxx + 27 -0.256966 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.117351D+00 Symmetry=ag + MO Center= -3.8D-29, -1.5D-29, -6.1D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.195566 5 Sb s 3 0.698232 5 Sb s + 2 -0.265518 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.709452D+00 Symmetry=b1u + MO Center= -3.3D-22, -3.3D-22, 1.3D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.172801 5 Sb pz 12 -0.694995 5 Sb pz + 9 -0.203686 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.709451D+00 Symmetry=b3u + MO Center= 1.3D-12, -3.3D-22, -3.3D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172801 5 Sb px 10 -0.694995 5 Sb px + 7 -0.203686 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.709449D+00 Symmetry=b2u + MO Center= -3.3D-22, 1.3D-12, -3.3D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172801 5 Sb py 11 -0.694995 5 Sb py + 8 -0.203686 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.338959D+00 Symmetry=ag + MO Center= -5.9D-26, -2.2D-26, 8.2D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029219 5 Sb dzz 28 -0.753334 5 Sb dxx + 27 -0.379195 5 Sb dzz 22 0.277551 5 Sb dxx + 31 -0.275885 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.338959D+00 Symmetry=b2g + MO Center= -2.8D-22, 5.5D-34, -2.8D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845490 5 Sb dxz 24 -0.679934 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.338957D+00 Symmetry=b3g + MO Center= 5.5D-34, -2.8D-22, -2.8D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845490 5 Sb dyz 26 -0.679934 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.338955D+00 Symmetry=b1g + MO Center= -2.8D-22, -2.8D-22, 5.5D-34, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.845490 5 Sb dxy 23 -0.679934 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.338955D+00 Symmetry=ag + MO Center= 5.2D-26, -7.2D-26, 1.9D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029158 5 Sb dyy 28 -0.753503 5 Sb dxx + 25 -0.379172 5 Sb dyy 22 0.277613 5 Sb dxx + 33 -0.275655 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.009204D-01 Symmetry=ag + MO Center= -2.4D-10, -2.4D-10, -2.4D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.634870 5 Sb s 4 0.617120 5 Sb s + 6 0.468774 5 Sb s 3 0.247865 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.413487D-01 Symmetry=b1u + MO Center= -3.7D-20, -3.7D-20, 2.4D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.843024 5 Sb pz 15 -0.425413 5 Sb pz + 21 -0.302040 5 Sb pz 12 0.192130 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.413304D-01 Symmetry=b3u + MO Center= 2.4D-10, -3.7D-20, -3.7D-20, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.843089 5 Sb px 13 -0.425435 5 Sb px + 19 -0.301969 5 Sb px 10 0.192139 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.413122D-01 Symmetry=b2u + MO Center= -3.7D-20, 2.4D-10, -3.7D-20, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.843155 5 Sb py 14 -0.425457 5 Sb py + 20 -0.301897 5 Sb py 11 0.192149 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.067373D-01 Symmetry=ag + MO Center= -1.1D-25, 4.3D-26, -2.4D-25, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.879961 5 Sb s 5 -1.886933 5 Sb s + 34 -1.182896 5 Sb dxx 37 -1.183011 5 Sb dyy + 39 -1.182780 5 Sb dzz 28 -0.501916 5 Sb dxx + 31 -0.501881 5 Sb dyy 33 -0.501952 5 Sb dzz + 4 -0.462606 5 Sb s 3 -0.349447 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.452533D-01 Symmetry=b1u + MO Center= 3.1D-21, 3.1D-21, 3.0D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.336847 5 Sb pz 18 1.229916 5 Sb pz + 15 -0.418158 5 Sb pz 12 0.181208 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.453002D-01 Symmetry=b3u + MO Center= 2.8D-12, 2.9D-21, 2.9D-21, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.336864 5 Sb px 16 1.229871 5 Sb px + 13 -0.418135 5 Sb px 10 0.181198 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.453470D-01 Symmetry=b2u + MO Center= 2.9D-21, 2.8D-12, 2.9D-21, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.336880 5 Sb py 17 1.229826 5 Sb py + 14 -0.418113 5 Sb py 11 0.181188 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.502753D-01 Symmetry=ag + MO Center= 2.2D-26, 7.0D-27, -4.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007507 5 Sb dzz 34 -0.737350 5 Sb dxx + 33 -0.314268 5 Sb dzz 37 -0.269744 5 Sb dyy + 28 0.230175 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.502777D-01 Symmetry=b2g + MO Center= 7.2D-36, -2.3D-39, 3.7D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806388 5 Sb dxz 30 -0.563642 5 Sb dxz + 24 0.188970 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.502899D-01 Symmetry=b3g + MO Center= -1.7D-36, -1.0D-35, -2.4D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806388 5 Sb dyz 32 -0.563641 5 Sb dyz + 26 0.188970 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.503021D-01 Symmetry=b1g + MO Center= -3.4D-36, -3.2D-36, -1.8D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806388 5 Sb dxy 29 -0.563640 5 Sb dxy + 23 0.188970 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.503044D-01 Symmetry=ag + MO Center= 1.1D-26, -4.3D-26, 8.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007256 5 Sb dyy 34 -0.737559 5 Sb dxx + 31 -0.314392 5 Sb dyy 39 -0.270110 5 Sb dzz + 28 0.230036 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.277298D-01 Symmetry=ag + MO Center= -3.0D-25, -3.5D-25, 5.2D-26, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.870960 5 Sb s 34 -2.612744 5 Sb dxx + 37 -2.612759 5 Sb dyy 39 -2.612730 5 Sb dzz + 28 -0.978925 5 Sb dxx 31 -0.978920 5 Sb dyy + 33 -0.978930 5 Sb dzz 5 0.634258 5 Sb s + 4 -0.394791 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7512 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.402273 -14.846316 -5.555957 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.401833 -14.845968 -5.555865 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.402712 -14.846663 -5.556048 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HCTHP1/4 Method XC Functional + HCTHP1/4 Exchange Functional 1.00 + HCTHP1/4 Correlation Functional 1.00 + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.401 -0.141 7.063 + 2 2 24 26 b3g -0.401 -0.141 7.064 + 3 2 24 27 b2g -0.401 -0.141 7.064 + 4 1 27 28 b2g -0.237 0.050 7.830 + 5 1 26 28 b3g -0.237 0.050 7.830 + 6 1 25 28 b1g -0.237 0.050 7.830 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 6.3 + 2 12 0 0.11E-01 0.26E-01 6.8 + 3 18 3 0.22E-03 0.90E-04 6.8 + 4 21 6 0.40E-05 0.12E-07 5.1 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.679712930404 a.u. + = 3.7512 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.258708067 a.u. 7.0398 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X -0.00020 Y -0.00010 Z 0.39734 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02723 + + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.23830 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06385 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.21369 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.21370 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.91921 + ---------------------------------------------------------------------------- + Root 2 b3g 0.258725153 a.u. 7.0403 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X 0.39745 Y -0.00020 Z 0.00020 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02725 + + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.21368 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.17451 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.17444 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.21370 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.91920 + ---------------------------------------------------------------------------- + Root 3 b2g 0.258742235 a.u. 7.0407 eV + = 3.7516 + ---------------------------------------------------------------------------- + Transition Moments X -0.00020 Y -0.39756 Z -0.00010 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.02726 + + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.21368 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.21369 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06387 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.23838 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.91919 + ---------------------------------------------------------------------------- + Root 4 b2g 0.284453747 a.u. 7.7404 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X -0.00004 Y -0.98455 Z -0.00002 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18382 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99957 + ---------------------------------------------------------------------------- + Root 5 b3g 0.284469402 a.u. 7.7408 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X -0.98482 Y 0.00004 Z -0.00004 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18393 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99957 + ---------------------------------------------------------------------------- + Root 6 b1g 0.284485060 a.u. 7.7412 eV + = 3.7523 + ---------------------------------------------------------------------------- + Transition Moments X 0.00004 Y 0.00002 Z -0.98508 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18404 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99957 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.679712930404 + Excitation energy = 0.258708066778 + Excited state energy = -6315.421004863626 + + + Task times cpu: 47.6s wall: 92.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2778.6 + Time prior to 1st pass: 2778.6 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6322.8615287655 -6.32D+03 1.84D-02 2.73D-01 2781.1 + 8.28D-03 2.71D-01 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6322.8731659442 -1.16D-02 8.47D-03 4.64D-03 2783.6 + 5.23D-03 2.89D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6322.8754175583 -2.25D-03 2.87D-03 1.88D-03 2786.1 + 1.86D-03 1.40D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6322.8765204836 -1.10D-03 1.33D-04 2.23D-06 2788.6 + 7.62D-05 1.18D-06 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6322.8765223729 -1.89D-06 2.33D-06 2.79D-10 2791.0 + 1.56D-06 9.62D-11 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6322.8765223732 -3.02D-10 2.34D-07 3.81D-11 2793.5 + 1.56D-07 2.86D-11 + + + Total DFT energy = -6322.876522373250 + One electron energy = -8692.591883635894 + Coulomb energy = 2543.525100801717 + Exchange-Corr. energy = -173.809739539072 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000680253 + + Total iterative time = 14.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.931428D+01 Symmetry=ag + MO Center= -1.6D-27, 2.1D-27, -5.8D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959284 5 Sb dyy 22 -0.702279 5 Sb dxx + 27 -0.257006 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.113551D+00 Symmetry=ag + MO Center= 4.5D-11, 4.5D-11, 4.5D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.210448 5 Sb s 3 0.690600 5 Sb s + 2 -0.265485 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.692957D+00 Symmetry=b1u + MO Center= -4.5D-21, -4.5D-21, -4.1D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.172092 5 Sb pz 12 -0.693240 5 Sb pz + 9 -0.202836 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.692956D+00 Symmetry=b3u + MO Center= -4.1D-11, -4.5D-21, -4.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172092 5 Sb px 10 -0.693240 5 Sb px + 7 -0.202836 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.692954D+00 Symmetry=b2u + MO Center= -4.5D-21, -4.1D-11, -4.5D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172092 5 Sb py 11 -0.693240 5 Sb py + 8 -0.202836 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.316964D+00 Symmetry=ag + MO Center= -5.7D-25, -2.1D-25, 7.8D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025747 5 Sb dzz 28 -0.750697 5 Sb dxx + 27 -0.377667 5 Sb dzz 22 0.276397 5 Sb dxx + 31 -0.275049 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.316963D+00 Symmetry=b2g + MO Center= -1.9D-21, 3.9D-32, -1.9D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.839214 5 Sb dxz 24 -0.677175 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.316962D+00 Symmetry=b3g + MO Center= 3.9D-32, -1.9D-21, -1.9D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.839214 5 Sb dyz 26 -0.677175 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.316960D+00 Symmetry=b1g + MO Center= -1.9D-21, -1.9D-21, 3.9D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.839214 5 Sb dxy 23 -0.677175 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.316960D+00 Symmetry=ag + MO Center= 4.9D-25, -6.7D-25, 1.8D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025630 5 Sb dyy 28 -0.751016 5 Sb dxx + 25 -0.377624 5 Sb dyy 22 0.276514 5 Sb dxx + 33 -0.274616 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.600183D-01 Symmetry=ag + MO Center= -3.0D-10, -3.0D-10, -3.0D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.672006 5 Sb s 4 0.516720 5 Sb s + 6 0.408116 5 Sb s 3 0.235348 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.038456D-01 Symmetry=b1u + MO Center= -6.1D-20, -6.1D-20, 3.0D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.881947 5 Sb pz 15 -0.439974 5 Sb pz + 21 -0.259115 5 Sb pz 12 0.198303 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.038292D-01 Symmetry=b3u + MO Center= 3.0D-10, -6.1D-20, -6.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.882005 5 Sb px 13 -0.439994 5 Sb px + 19 -0.259050 5 Sb px 10 0.198311 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.038128D-01 Symmetry=b2u + MO Center= -6.1D-20, 3.0D-10, -6.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.882064 5 Sb py 14 -0.440013 5 Sb py + 20 -0.258985 5 Sb py 11 0.198320 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 6.786730D-02 Symmetry=ag + MO Center= -3.3D-25, -5.1D-25, -5.7D-25, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.868005 5 Sb s 5 -1.919445 5 Sb s + 34 -1.174003 5 Sb dxx 37 -1.174144 5 Sb dyy + 39 -1.173863 5 Sb dzz 28 -0.464417 5 Sb dxx + 31 -0.464372 5 Sb dyy 33 -0.464462 5 Sb dzz + 4 -0.394410 5 Sb s 3 -0.342078 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.079257D-01 Symmetry=b1u + MO Center= 4.2D-21, 4.2D-21, 4.5D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.345828 5 Sb pz 18 1.202325 5 Sb pz + 15 -0.405039 5 Sb pz 12 0.175073 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.079741D-01 Symmetry=b3u + MO Center= 4.9D-14, 4.2D-21, 4.2D-21, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.345841 5 Sb px 16 1.202282 5 Sb px + 13 -0.405018 5 Sb px 10 0.175063 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.080225D-01 Symmetry=b2u + MO Center= 4.2D-21, 4.6D-14, 4.2D-21, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.345853 5 Sb py 17 1.202239 5 Sb py + 14 -0.404996 5 Sb py 11 0.175054 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.858052D-01 Symmetry=ag + MO Center= -5.0D-26, -1.7D-26, -1.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007370 5 Sb dzz 34 -0.737225 5 Sb dxx + 33 -0.325524 5 Sb dzz 37 -0.269672 5 Sb dyy + 28 0.238429 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.858075D-01 Symmetry=b2g + MO Center= -3.8D-35, -2.3D-36, -2.4D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806111 5 Sb dxz 30 -0.583839 5 Sb dxz + 24 0.196216 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.858193D-01 Symmetry=b3g + MO Center= 1.2D-37, -2.1D-35, 1.1D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806111 5 Sb dyz 32 -0.583838 5 Sb dyz + 26 0.196216 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.858311D-01 Symmetry=b1g + MO Center= -6.2D-36, -5.9D-36, -1.2D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806111 5 Sb dxy 29 -0.583837 5 Sb dxy + 23 0.196215 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.858334D-01 Symmetry=ag + MO Center= 9.7D-27, 1.3D-26, 5.9D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007085 5 Sb dyy 34 -0.737459 5 Sb dxx + 31 -0.325662 5 Sb dyy 39 -0.270099 5 Sb dzz + 28 0.238272 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.968483D-01 Symmetry=ag + MO Center= 1.9D-25, 1.7D-25, 2.6D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.891357 5 Sb s 34 -2.623974 5 Sb dxx + 37 -2.623988 5 Sb dyy 39 -2.623961 5 Sb dzz + 28 -1.015644 5 Sb dxx 31 -1.015639 5 Sb dyy + 33 -1.015648 5 Sb dzz 5 0.681732 5 Sb s + 4 -0.451473 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.931233D+01 Symmetry=ag + MO Center= -1.6D-27, 2.2D-27, -6.5D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959309 5 Sb dyy 22 -0.702295 5 Sb dxx + 27 -0.257014 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.108545D+00 Symmetry=ag + MO Center= -1.3D-26, -1.3D-26, -1.3D-26, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.201159 5 Sb s 3 0.689694 5 Sb s + 2 -0.265415 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.687853D+00 Symmetry=b1u + MO Center= -2.0D-21, -2.0D-21, 3.2D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173007 5 Sb pz 12 -0.693589 5 Sb pz + 9 -0.202923 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.687851D+00 Symmetry=b3u + MO Center= 3.2D-12, -2.0D-21, -2.0D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173007 5 Sb px 10 -0.693589 5 Sb px + 7 -0.202923 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.687850D+00 Symmetry=b2u + MO Center= -2.0D-21, 3.2D-12, -2.0D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173008 5 Sb py 11 -0.693589 5 Sb py + 8 -0.202923 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.307491D+00 Symmetry=ag + MO Center= -4.8D-25, -1.7D-25, 6.5D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028090 5 Sb dzz 28 -0.752442 5 Sb dxx + 27 -0.378396 5 Sb dzz 22 0.276942 5 Sb dxx + 31 -0.275647 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.307491D+00 Symmetry=b2g + MO Center= -1.7D-21, 8.7D-33, -1.7D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843431 5 Sb dxz 24 -0.678489 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.307489D+00 Symmetry=b3g + MO Center= 8.7D-33, -1.7D-21, -1.7D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843431 5 Sb dyz 26 -0.678489 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.307487D+00 Symmetry=b1g + MO Center= -1.7D-21, -1.7D-21, 8.7D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843432 5 Sb dxy 23 -0.678490 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.307487D+00 Symmetry=ag + MO Center= 4.2D-25, -5.7D-25, 1.5D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027991 5 Sb dyy 28 -0.752713 5 Sb dxx + 25 -0.378360 5 Sb dyy 22 0.277042 5 Sb dxx + 33 -0.275278 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.991225D-01 Symmetry=ag + MO Center= 1.0D-26, 9.5D-27, 9.8D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.638354 5 Sb s 4 0.560621 5 Sb s + 6 0.488763 5 Sb s 3 0.236367 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.449422D-01 Symmetry=b1u + MO Center= -1.8D-21, -1.8D-21, -7.2D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.823134 5 Sb pz 15 -0.418491 5 Sb pz + 21 -0.323503 5 Sb pz 12 0.188751 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.449233D-01 Symmetry=b3u + MO Center= -7.3D-13, -1.8D-21, -1.8D-21, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.823203 5 Sb px 13 -0.418514 5 Sb px + 19 -0.323429 5 Sb px 10 0.188761 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.449044D-01 Symmetry=b2u + MO Center= -1.8D-21, -7.3D-13, -1.8D-21, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.823272 5 Sb py 14 -0.418538 5 Sb py + 20 -0.323355 5 Sb py 11 0.188771 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.736587D-02 Symmetry=ag + MO Center= 3.6D-10, 3.6D-10, 1.1D-10, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.977495 5 Sb s 5 -1.893216 5 Sb s + 34 -1.226929 5 Sb dxx 37 -1.227035 5 Sb dyy + 39 -1.226823 5 Sb dzz 28 -0.505337 5 Sb dxx + 31 -0.505305 5 Sb dyy 33 -0.505370 5 Sb dzz + 4 -0.447730 5 Sb s 3 -0.346872 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.355464D-01 Symmetry=b1u + MO Center= -4.3D-21, -4.3D-21, -1.1D-10, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.331817 5 Sb pz 18 1.243317 5 Sb pz + 15 -0.424685 5 Sb pz 12 0.183779 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.355932D-01 Symmetry=b3u + MO Center= -3.6D-10, -1.5D-20, -1.5D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.331835 5 Sb px 16 1.243271 5 Sb px + 13 -0.424661 5 Sb px 10 0.183768 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.356399D-01 Symmetry=b2u + MO Center= -1.5D-20, -3.6D-10, -1.5D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.331853 5 Sb py 17 1.243225 5 Sb py + 14 -0.424638 5 Sb py 11 0.183758 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.472879D-01 Symmetry=ag + MO Center= 1.7D-26, 6.0D-27, -1.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007468 5 Sb dzz 34 -0.737321 5 Sb dxx + 33 -0.318035 5 Sb dzz 37 -0.269745 5 Sb dyy + 28 0.232926 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.472903D-01 Symmetry=b2g + MO Center= 3.3D-35, 4.0D-36, 1.6D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806320 5 Sb dxz 30 -0.570390 5 Sb dxz + 24 0.191241 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.473027D-01 Symmetry=b3g + MO Center= 3.6D-35, 3.2D-35, -1.9D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806320 5 Sb dyz 32 -0.570389 5 Sb dyz + 26 0.191241 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.473151D-01 Symmetry=b1g + MO Center= -1.8D-35, 2.5D-35, -2.8D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806320 5 Sb dxy 29 -0.570388 5 Sb dxy + 23 0.191240 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.473176D-01 Symmetry=ag + MO Center= -1.5D-26, 2.7D-26, -2.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007220 5 Sb dyy 34 -0.737533 5 Sb dxx + 31 -0.318152 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.232795 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.384185D-01 Symmetry=ag + MO Center= -9.7D-25, 3.6D-25, -5.5D-25, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.796383 5 Sb s 34 -2.599382 5 Sb dxx + 37 -2.599398 5 Sb dyy 39 -2.599366 5 Sb dzz + 28 -0.995434 5 Sb dxx 31 -0.995429 5 Sb dyy + 33 -0.995439 5 Sb dzz 5 0.697232 5 Sb s + 4 -0.428787 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7505 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.925371 -15.325104 -5.600267 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.924878 -15.324707 -5.600170 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.925865 -15.325501 -5.600364 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.399 -0.145 6.917 + 2 2 24 26 b3g -0.399 -0.145 6.917 + 3 2 24 27 b2g -0.399 -0.145 6.918 + 4 1 27 28 b2g -0.204 0.068 7.393 + 5 1 26 28 b3g -0.204 0.068 7.393 + 6 1 25 28 b1g -0.204 0.068 7.394 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 6.0 + 2 12 0 0.10E-01 0.23E-01 6.6 + 3 18 3 0.14E-03 0.85E-04 6.6 + 4 21 6 0.22E-05 0.92E-08 4.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6322.876522373250 a.u. + = 3.7505 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.259012902 a.u. 7.0481 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.00000 Z 0.58422 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05894 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05308 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.08349 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.21707 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05816 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.19464 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.19465 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92931 + ---------------------------------------------------------------------------- + Root 2 b3g 0.259029283 a.u. 7.0485 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X -0.58474 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05904 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05306 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19463 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.08416 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.15895 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.15889 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19465 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92925 + ---------------------------------------------------------------------------- + Root 3 b2g 0.259045652 a.u. 7.0490 eV + = 3.7504 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y -0.58526 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05915 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05305 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.19463 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.19464 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.08484 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05818 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.21712 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92918 + ---------------------------------------------------------------------------- + Root 4 b2g 0.270701232 a.u. 7.3662 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.95186 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16351 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99588 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.08785 + ---------------------------------------------------------------------------- + Root 5 b3g 0.270717026 a.u. 7.3666 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.95242 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16371 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99594 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.08724 + ---------------------------------------------------------------------------- + Root 6 b1g 0.270732833 a.u. 7.3670 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.95297 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.16391 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99599 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.08663 + + Target root = 1 + Target symmetry = none + Ground state energy = -6322.876522373250 + Excitation energy = 0.259012902190 + Excited state energy = -6322.617509471060 + + + Task times cpu: 41.4s wall: 73.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.072 local + KT1 gradient correction 1.000 non-local + Perdew 1991 LDA Correlation Functional 0.577 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2820.0 + Time prior to 1st pass: 2820.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6331.9831064092 -6.33D+03 2.33D-02 6.63D-01 2822.5 + 1.45D-02 6.66D-01 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6331.9991860769 -1.61D-02 1.08D-02 9.46D-03 2825.0 + 7.25D-03 6.70D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6332.0033419249 -4.16D-03 3.61D-03 2.85D-03 2827.5 + 2.45D-03 2.15D-03 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6332.0049461903 -1.60D-03 3.91D-05 2.27D-07 2830.0 + 2.28D-05 1.47D-07 + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6332.0049463576 -1.67D-07 3.87D-06 1.46D-09 2832.4 + 2.27D-06 6.40D-10 + + + Total DFT energy = -6332.004946357592 + One electron energy = -8694.815213249285 + Coulomb energy = 2545.845329417694 + Exchange-Corr. energy = -183.035062526001 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000671630 + + Total iterative time = 12.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.949783D+01 Symmetry=ag + MO Center= -3.5D-27, 4.3D-27, -1.2D-27, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960133 5 Sb dyy 22 -0.702900 5 Sb dxx + 27 -0.257233 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.162117D+00 Symmetry=ag + MO Center= 4.6D-11, 4.6D-11, 4.6D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.247135 5 Sb s 3 0.684323 5 Sb s + 2 -0.266891 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.737958D+00 Symmetry=b1u + MO Center= -6.6D-21, -6.6D-21, -4.1D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174251 5 Sb pz 12 -0.692028 5 Sb pz + 9 -0.201922 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.737957D+00 Symmetry=b3u + MO Center= -4.1D-11, -6.6D-21, -6.6D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174251 5 Sb px 10 -0.692028 5 Sb px + 7 -0.201922 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.737955D+00 Symmetry=b2u + MO Center= -6.6D-21, -4.1D-11, -6.6D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174251 5 Sb py 11 -0.692028 5 Sb py + 8 -0.201922 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.349867D+00 Symmetry=ag + MO Center= -1.2D-24, -4.3D-25, 1.6D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.027523 5 Sb dzz 28 -0.751977 5 Sb dxx + 27 -0.376235 5 Sb dzz 22 0.275342 5 Sb dxx + 31 -0.275545 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.349867D+00 Symmetry=b2g + MO Center= -3.6D-21, 8.4D-32, -3.6D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.842389 5 Sb dxz 24 -0.674605 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.349866D+00 Symmetry=b3g + MO Center= 8.4D-32, -3.6D-21, -3.6D-21, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.842389 5 Sb dyz 26 -0.674605 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.349864D+00 Symmetry=b1g + MO Center= -3.6D-21, -3.6D-21, 8.4D-32, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.842389 5 Sb dxy 23 -0.674605 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.349864D+00 Symmetry=ag + MO Center= 1.0D-24, -1.4D-24, 3.7D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027395 5 Sb dyy 28 -0.752328 5 Sb dxx + 25 -0.376189 5 Sb dyy 22 0.275470 5 Sb dxx + 33 -0.275068 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.661013D-01 Symmetry=ag + MO Center= -2.9D-10, -2.9D-10, -2.9D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.670849 5 Sb s 4 0.540959 5 Sb s + 6 0.390112 5 Sb s 3 0.234021 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.081980D-01 Symmetry=b1u + MO Center= -6.1D-20, -6.1D-20, 2.9D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.894565 5 Sb pz 15 -0.440969 5 Sb pz + 21 -0.244910 5 Sb pz 12 0.197732 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.081820D-01 Symmetry=b3u + MO Center= 2.9D-10, -6.1D-20, -6.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.894621 5 Sb px 13 -0.440987 5 Sb px + 19 -0.244846 5 Sb px 10 0.197740 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.081661D-01 Symmetry=b2u + MO Center= -6.1D-20, 2.9D-10, -6.1D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.894677 5 Sb py 14 -0.441006 5 Sb py + 20 -0.244783 5 Sb py 11 0.197748 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 6.730317D-02 Symmetry=ag + MO Center= 4.9D-10, 4.9D-10, 1.9D-10, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.844848 5 Sb s 5 -1.911709 5 Sb s + 34 -1.163582 5 Sb dxx 37 -1.163729 5 Sb dyy + 39 -1.163436 5 Sb dzz 28 -0.468508 5 Sb dxx + 31 -0.468462 5 Sb dyy 33 -0.468555 5 Sb dzz + 4 -0.404388 5 Sb s 3 -0.339478 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.068948D-01 Symmetry=b1u + MO Center= -8.7D-21, -8.7D-21, -1.9D-10, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.348480 5 Sb pz 18 1.192936 5 Sb pz + 15 -0.397880 5 Sb pz 12 0.171090 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.069435D-01 Symmetry=b3u + MO Center= -4.9D-10, -3.0D-20, -3.0D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.348491 5 Sb px 16 1.192894 5 Sb px + 13 -0.397859 5 Sb px 10 0.171081 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.069922D-01 Symmetry=b2u + MO Center= -3.0D-20, -4.9D-10, -3.0D-20, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.348503 5 Sb py 17 1.192852 5 Sb py + 14 -0.397838 5 Sb py 11 0.171071 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.814853D-01 Symmetry=ag + MO Center= -2.0D-26, -8.8D-27, 6.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007466 5 Sb dzz 34 -0.737291 5 Sb dxx + 33 -0.320017 5 Sb dzz 37 -0.269690 5 Sb dyy + 28 0.234402 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.814877D-01 Symmetry=b2g + MO Center= 2.1D-34, -4.3D-35, 2.9D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806277 5 Sb dxz 30 -0.573968 5 Sb dxz + 24 0.191663 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.814994D-01 Symmetry=b3g + MO Center= -2.0D-36, 2.4D-34, 3.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806277 5 Sb dyz 32 -0.573967 5 Sb dyz + 26 0.191663 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.815111D-01 Symmetry=b1g + MO Center= 3.3D-34, 3.0D-34, 4.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806277 5 Sb dxy 29 -0.573966 5 Sb dxy + 23 0.191662 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.815134D-01 Symmetry=ag + MO Center= -1.1D-26, 9.4D-26, 3.8D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007174 5 Sb dyy 34 -0.737528 5 Sb dxx + 31 -0.320160 5 Sb dyy 39 -0.270131 5 Sb dzz + 28 0.234240 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 6.925622D-01 Symmetry=ag + MO Center= -1.1D-24, -1.5D-24, -1.4D-25, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.902320 5 Sb s 34 -2.622072 5 Sb dxx + 37 -2.622085 5 Sb dyy 39 -2.622059 5 Sb dzz + 28 -0.996022 5 Sb dxx 31 -0.996018 5 Sb dyy + 33 -0.996027 5 Sb dzz 5 0.651498 5 Sb s + 4 -0.418611 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.949572D+01 Symmetry=ag + MO Center= -2.3D-30, 1.3D-30, -1.0D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960159 5 Sb dyy 22 -0.702917 5 Sb dxx + 27 -0.257241 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.156593D+00 Symmetry=ag + MO Center= 4.9D-11, 4.9D-11, 4.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.237560 5 Sb s 3 0.683452 5 Sb s + 2 -0.266844 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.732182D+00 Symmetry=b1u + MO Center= -3.1D-21, -3.1D-21, -4.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.175378 5 Sb pz 12 -0.692465 5 Sb pz + 9 -0.202032 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.732181D+00 Symmetry=b3u + MO Center= -4.9D-11, -3.1D-21, -3.1D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.175378 5 Sb px 10 -0.692465 5 Sb px + 7 -0.202032 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.732179D+00 Symmetry=b2u + MO Center= -3.1D-21, -4.9D-11, -3.1D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.175378 5 Sb py 11 -0.692465 5 Sb py + 8 -0.202032 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.338400D+00 Symmetry=ag + MO Center= -7.9D-26, -2.8D-26, 1.0D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030327 5 Sb dzz 28 -0.754073 5 Sb dxx + 27 -0.377111 5 Sb dzz 22 0.275999 5 Sb dxx + 31 -0.276254 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.338400D+00 Symmetry=b2g + MO Center= -2.8D-22, 5.1D-33, -2.8D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.847440 5 Sb dxz 24 -0.676182 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.338398D+00 Symmetry=b3g + MO Center= 5.1D-33, -2.8D-22, -2.8D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.847440 5 Sb dyz 26 -0.676182 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.338396D+00 Symmetry=b1g + MO Center= -2.8D-22, -2.8D-22, 5.1D-33, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.847440 5 Sb dxy 23 -0.676182 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.338396D+00 Symmetry=ag + MO Center= 6.8D-26, -9.7D-26, 2.4D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030224 5 Sb dyy 28 -0.754355 5 Sb dxx + 25 -0.377073 5 Sb dyy 22 0.276102 5 Sb dxx + 33 -0.275869 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.865930D-01 Symmetry=ag + MO Center= -3.2D-10, -3.2D-10, -3.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646719 5 Sb s 4 0.598293 5 Sb s + 6 0.469485 5 Sb s 3 0.238104 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.271330D-01 Symmetry=b1u + MO Center= -6.7D-20, -6.7D-20, 3.2D-10, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.841472 5 Sb pz 15 -0.421249 5 Sb pz + 21 -0.303708 5 Sb pz 12 0.188927 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.271143D-01 Symmetry=b3u + MO Center= 3.2D-10, -6.7D-20, -6.7D-20, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.841539 5 Sb px 13 -0.421271 5 Sb px + 19 -0.303636 5 Sb px 10 0.188937 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.270956D-01 Symmetry=b2u + MO Center= -6.7D-20, 3.2D-10, -6.7D-20, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.841605 5 Sb py 14 -0.421293 5 Sb py + 20 -0.303564 5 Sb py 11 0.188946 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.161180D-01 Symmetry=ag + MO Center= 5.5D-10, 5.5D-10, 3.7D-10, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.967468 5 Sb s 5 -1.874698 5 Sb s + 34 -1.221653 5 Sb dxx 37 -1.221759 5 Sb dyy + 39 -1.221547 5 Sb dzz 28 -0.517749 5 Sb dxx + 31 -0.517717 5 Sb dyy 33 -0.517781 5 Sb dzz + 4 -0.467628 5 Sb s 3 -0.343787 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.504579D-01 Symmetry=b1u + MO Center= -1.2D-20, -1.2D-20, -3.6D-10, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.336462 5 Sb pz 18 1.230935 5 Sb pz + 15 -0.415532 5 Sb pz 12 0.178821 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.505049D-01 Symmetry=b3u + MO Center= -5.4D-10, -2.0D-20, -2.0D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.336478 5 Sb px 16 1.230890 5 Sb px + 13 -0.415510 5 Sb px 10 0.178811 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.505519D-01 Symmetry=b2u + MO Center= -2.0D-20, -5.4D-10, -2.0D-20, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.336494 5 Sb py 17 1.230844 5 Sb py + 14 -0.415487 5 Sb py 11 0.178801 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.674493D-01 Symmetry=ag + MO Center= 1.3D-26, -7.6D-27, -2.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007533 5 Sb dzz 34 -0.737364 5 Sb dxx + 33 -0.310846 5 Sb dzz 37 -0.269760 5 Sb dyy + 28 0.227665 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.674518D-01 Symmetry=b2g + MO Center= 2.2D-34, -1.2D-36, 1.8D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806432 5 Sb dxz 30 -0.557502 5 Sb dxz + 24 0.185610 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.674645D-01 Symmetry=b3g + MO Center= 3.2D-35, 2.3D-34, 1.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806432 5 Sb dyz 32 -0.557501 5 Sb dyz + 26 0.185610 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.674773D-01 Symmetry=b1g + MO Center= 1.3D-34, 1.7D-34, 1.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806432 5 Sb dxy 29 -0.557500 5 Sb dxy + 23 0.185609 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.674797D-01 Symmetry=ag + MO Center= -5.6D-27, -5.7D-26, 1.1D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007281 5 Sb dyy 34 -0.737581 5 Sb dxx + 31 -0.310966 5 Sb dyy 39 -0.270108 5 Sb dzz + 28 0.227533 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.525843D-01 Symmetry=ag + MO Center= 2.5D-24, 1.2D-24, 3.3D-26, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.795523 5 Sb s 34 -2.593444 5 Sb dxx + 37 -2.593460 5 Sb dyy 39 -2.593427 5 Sb dzz + 28 -0.966917 5 Sb dxx 31 -0.966911 5 Sb dyy + 33 -0.966922 5 Sb dzz 5 0.657312 5 Sb s + 4 -0.384001 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.660655 -15.124442 -5.536213 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.660181 -15.124063 -5.536118 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.661129 -15.124821 -5.536308 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + KT2 Method XC Functional + Slater Exchange Functional 1.07 local + KT1 gradient correction 1.00 non-local + Perdew 1991 LDA Correlation Functional 0.58 local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.387 -0.127 7.060 + 2 2 24 26 b3g -0.387 -0.127 7.061 + 3 2 24 27 b2g -0.387 -0.127 7.061 + 4 1 27 28 b2g -0.208 0.067 7.496 + 5 1 26 28 b3g -0.208 0.067 7.496 + 6 1 25 28 b1g -0.208 0.067 7.497 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 6.0 + 2 12 0 0.11E-01 0.20E-01 6.6 + 3 18 3 0.16E-03 0.80E-04 6.6 + 4 21 6 0.53E-05 0.10E-07 4.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6332.004946357592 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.253055013 a.u. 6.8860 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z -0.48707 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04002 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05278 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22423 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06008 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.20106 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.20107 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92813 + ---------------------------------------------------------------------------- + Root 2 b3g 0.253071759 a.u. 6.8864 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.48727 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04006 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05277 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.20106 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16420 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16414 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.20108 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.92811 + ---------------------------------------------------------------------------- + Root 3 b2g 0.253088500 a.u. 6.8869 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.48746 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04009 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05276 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20106 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20107 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06010 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22430 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92809 + ---------------------------------------------------------------------------- + Root 4 b2g 0.273444615 a.u. 7.4408 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.96948 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17134 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99897 + ---------------------------------------------------------------------------- + Root 5 b3g 0.273460640 a.u. 7.4412 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.96980 Y 0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17146 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99898 + ---------------------------------------------------------------------------- + Root 6 b1g 0.273476671 a.u. 7.4417 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y 0.00000 Z 0.97012 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17159 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99899 + + Target root = 1 + Target symmetry = none + Ground state energy = -6332.004946357592 + Excitation energy = 0.253055012778 + Excited state energy = -6331.751891344814 + + + Task times cpu: 38.9s wall: 52.3s + + + NWChem Input Module + ------------------- + + + unset: warning: int:cando_txs is not in the database + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.038 local + S12g(GGA-part) Exchange Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2858.9 + Time prior to 1st pass: 2858.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6316.0985777603 -6.32D+03 1.99D-02 6.46D-01 2861.5 + 9.21D-03 6.45D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6316.1129997556 -1.44D-02 9.10D-03 5.53D-03 2864.0 + 5.43D-03 3.49D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 25 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6316.1154191570 -2.42D-03 3.18D-03 2.18D-03 2866.6 + 1.94D-03 1.63D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6316.1166564621 -1.24D-03 1.15D-04 1.30D-06 2869.1 + 4.82D-05 6.86D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6316.1166575619 -1.10D-06 6.33D-06 5.41D-09 2871.7 + 5.55D-06 2.67D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6316.1166575663 -4.41D-09 1.33D-07 3.38D-11 2874.2 + 8.38D-08 2.70D-11 + + + Total DFT energy = -6316.116657566286 + One electron energy = -8692.939023947018 + Coulomb energy = 2543.862814485863 + Exchange-Corr. energy = -167.040448105132 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000674395 + + Total iterative time = 15.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.934675D+01 Symmetry=ag + MO Center= -1.0D-27, 1.2D-27, -3.6D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959363 5 Sb dyy 22 -0.702337 5 Sb dxx + 27 -0.257026 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.115260D+00 Symmetry=ag + MO Center= -3.4D-27, -3.4D-27, -3.5D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.193852 5 Sb s 3 0.694585 5 Sb s + 2 -0.264897 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.699462D+00 Symmetry=b1u + MO Center= -6.8D-22, -6.8D-22, 1.8D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.172286 5 Sb pz 12 -0.693715 5 Sb pz + 9 -0.203169 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.699460D+00 Symmetry=b3u + MO Center= 1.8D-12, -6.8D-22, -6.8D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172286 5 Sb px 10 -0.693715 5 Sb px + 7 -0.203169 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.699459D+00 Symmetry=b2u + MO Center= -6.8D-22, 1.8D-12, -6.8D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172286 5 Sb py 11 -0.693715 5 Sb py + 8 -0.203169 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.327189D+00 Symmetry=ag + MO Center= -1.7D-25, -6.3D-26, 2.4D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026319 5 Sb dzz 28 -0.751139 5 Sb dxx + 27 -0.377670 5 Sb dzz 22 0.276408 5 Sb dxx + 31 -0.275178 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.327189D+00 Symmetry=b2g + MO Center= -6.1D-22, 1.8D-33, -6.1D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840253 5 Sb dxz 24 -0.677186 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.327187D+00 Symmetry=b3g + MO Center= 1.8D-33, -6.1D-22, -6.1D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840253 5 Sb dyz 26 -0.677186 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.327186D+00 Symmetry=b1g + MO Center= -6.1D-22, -6.1D-22, 1.8D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840253 5 Sb dxy 23 -0.677186 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.327186D+00 Symmetry=ag + MO Center= 1.5D-25, -2.1D-25, 5.6D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026216 5 Sb dyy 28 -0.751421 5 Sb dxx + 25 -0.377633 5 Sb dyy 22 0.276512 5 Sb dxx + 33 -0.274797 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.594817D-01 Symmetry=ag + MO Center= -2.4D-09, -2.4D-09, -2.4D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.675562 5 Sb s 4 0.511341 5 Sb s + 6 0.366120 5 Sb s 3 0.237337 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.043809D-01 Symmetry=b1u + MO Center= -1.1D-18, -1.1D-18, 2.4D-09, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.890706 5 Sb pz 15 -0.442575 5 Sb pz + 21 -0.249277 5 Sb pz 12 0.199472 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.043648D-01 Symmetry=b3u + MO Center= 2.4D-09, -1.1D-18, -1.1D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.890763 5 Sb px 13 -0.442594 5 Sb px + 19 -0.249212 5 Sb px 10 0.199481 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.043487D-01 Symmetry=b2u + MO Center= -1.1D-18, 2.4D-09, -1.1D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.890820 5 Sb py 14 -0.442613 5 Sb py + 20 -0.249148 5 Sb py 11 0.199489 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.351206D-02 Symmetry=ag + MO Center= -9.6D-09, -9.6D-09, -1.0D-08, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.948382 5 Sb s 5 -1.900992 5 Sb s + 34 -1.210479 5 Sb dxx 37 -1.210631 5 Sb dyy + 39 -1.210326 5 Sb dzz 28 -0.487294 5 Sb dxx + 31 -0.487246 5 Sb dyy 33 -0.487343 5 Sb dzz + 4 -0.417109 5 Sb s 3 -0.344181 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.068120D-01 Symmetry=b1u + MO Center= 1.9D-18, 1.9D-18, 1.0D-08, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347685 5 Sb pz 18 1.195847 5 Sb pz + 15 -0.401580 5 Sb pz 12 0.173568 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.068597D-01 Symmetry=b3u + MO Center= 9.6D-09, 1.8D-18, 1.8D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.347696 5 Sb px 16 1.195804 5 Sb px + 13 -0.401559 5 Sb px 10 0.173559 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.069073D-01 Symmetry=b2u + MO Center= 1.8D-18, 9.6D-09, 1.8D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.347708 5 Sb py 17 1.195762 5 Sb py + 14 -0.401538 5 Sb py 11 0.173549 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.837613D-01 Symmetry=ag + MO Center= -4.3D-25, -1.9D-25, 3.1D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007422 5 Sb dzz 34 -0.737231 5 Sb dxx + 33 -0.323696 5 Sb dzz 37 -0.269661 5 Sb dyy + 28 0.237108 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.837637D-01 Symmetry=b2g + MO Center= -1.5D-33, -2.2D-34, 4.2D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806171 5 Sb dxz 30 -0.580578 5 Sb dxz + 24 0.194935 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.837758D-01 Symmetry=b3g + MO Center= 2.0D-34, 4.3D-34, -7.0D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806171 5 Sb dyz 32 -0.580577 5 Sb dyz + 26 0.194934 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.837879D-01 Symmetry=b1g + MO Center= -6.0D-33, 4.0D-33, 2.2D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806171 5 Sb dxy 29 -0.580576 5 Sb dxy + 23 0.194934 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.837903D-01 Symmetry=ag + MO Center= -1.7D-25, -7.0D-25, 8.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007100 5 Sb dyy 34 -0.737501 5 Sb dxx + 31 -0.323853 5 Sb dyy 39 -0.270129 5 Sb dzz + 28 0.236932 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.008836D-01 Symmetry=ag + MO Center= 7.2D-24, 2.5D-23, 1.6D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.822984 5 Sb s 34 -2.603260 5 Sb dxx + 37 -2.603276 5 Sb dyy 39 -2.603244 5 Sb dzz + 28 -0.994462 5 Sb dxx 31 -0.994457 5 Sb dyy + 33 -0.994467 5 Sb dzz 5 0.697152 5 Sb s + 4 -0.416395 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.934457D+01 Symmetry=ag + MO Center= -9.2D-28, 1.0D-27, -3.2D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959386 5 Sb dyy 22 -0.702353 5 Sb dxx + 27 -0.257033 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.110125D+00 Symmetry=ag + MO Center= 2.1D-11, 2.1D-11, 2.1D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.187050 5 Sb s 3 0.693881 5 Sb s + 2 -0.264806 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.694396D+00 Symmetry=b1u + MO Center= -1.8D-21, -1.8D-21, -1.8D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.173021 5 Sb pz 12 -0.693984 5 Sb pz + 9 -0.203234 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.694394D+00 Symmetry=b3u + MO Center= -1.8D-11, -1.8D-21, -1.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.173021 5 Sb px 10 -0.693984 5 Sb px + 7 -0.203234 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.694392D+00 Symmetry=b2u + MO Center= -1.8D-21, -1.8D-11, -1.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.173021 5 Sb py 11 -0.693985 5 Sb py + 8 -0.203234 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.318532D+00 Symmetry=ag + MO Center= -1.9D-25, -7.1D-26, 2.7D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028957 5 Sb dzz 28 -0.753117 5 Sb dxx + 27 -0.378501 5 Sb dzz 22 0.277033 5 Sb dxx + 31 -0.275840 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.318531D+00 Symmetry=b2g + MO Center= -8.1D-22, 1.3D-32, -8.1D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845008 5 Sb dxz 24 -0.678683 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.318530D+00 Symmetry=b3g + MO Center= 1.3D-32, -8.1D-22, -8.1D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845008 5 Sb dyz 26 -0.678684 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.318528D+00 Symmetry=b1g + MO Center= -8.1D-22, -8.1D-22, 1.3D-32, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.845008 5 Sb dxy 23 -0.678684 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.318528D+00 Symmetry=ag + MO Center= 1.7D-25, -2.4D-25, 6.2D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028882 5 Sb dyy 28 -0.753326 5 Sb dxx + 25 -0.378473 5 Sb dyy 22 0.277110 5 Sb dxx + 33 -0.275556 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.885485D-01 Symmetry=ag + MO Center= 3.3D-27, 3.1D-27, 3.4D-27, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.635633 5 Sb s 4 0.580662 5 Sb s + 6 0.475185 5 Sb s 3 0.241193 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.327137D-01 Symmetry=b1u + MO Center= -7.4D-22, -7.4D-22, -7.1D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.834946 5 Sb pz 15 -0.422408 5 Sb pz + 21 -0.310794 5 Sb pz 12 0.190521 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.326952D-01 Symmetry=b3u + MO Center= -7.1D-13, -7.4D-22, -7.4D-22, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.835012 5 Sb px 13 -0.422430 5 Sb px + 19 -0.310722 5 Sb px 10 0.190531 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.326768D-01 Symmetry=b2u + MO Center= -7.4D-22, -7.1D-13, -7.4D-22, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.835078 5 Sb py 14 -0.422453 5 Sb py + 20 -0.310651 5 Sb py 11 0.190540 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.144770D-01 Symmetry=ag + MO Center= 3.1D-09, 3.1D-09, 3.1D-09, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.918618 5 Sb s 5 -1.896805 5 Sb s + 34 -1.200171 5 Sb dxx 37 -1.200284 5 Sb dyy + 39 -1.200057 5 Sb dzz 28 -0.496931 5 Sb dxx + 31 -0.496896 5 Sb dyy 33 -0.496965 5 Sb dzz + 4 -0.445759 5 Sb s 3 -0.348129 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.540318D-01 Symmetry=b1u + MO Center= -5.0D-20, -5.0D-20, -3.1D-09, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.334839 5 Sb pz 18 1.235414 5 Sb pz + 15 -0.420706 5 Sb pz 12 0.182076 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.540785D-01 Symmetry=b3u + MO Center= -3.1D-09, -5.0D-20, -5.0D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.334856 5 Sb px 16 1.235369 5 Sb px + 13 -0.420683 5 Sb px 10 0.182066 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.541251D-01 Symmetry=b2u + MO Center= -5.0D-20, -3.1D-09, -5.0D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.334873 5 Sb py 17 1.235324 5 Sb py + 14 -0.420661 5 Sb py 11 0.182056 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.579295D-01 Symmetry=ag + MO Center= -1.5D-26, -1.6D-27, -1.0D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007501 5 Sb dzz 34 -0.737342 5 Sb dxx + 33 -0.315189 5 Sb dzz 37 -0.269745 5 Sb dyy + 28 0.230847 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.579319D-01 Symmetry=b2g + MO Center= -2.7D-34, 6.9D-37, -1.3D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806374 5 Sb dxz 30 -0.565292 5 Sb dxz + 24 0.189286 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.579442D-01 Symmetry=b3g + MO Center= 2.9D-36, -2.7D-34, -2.3D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806374 5 Sb dyz 32 -0.565291 5 Sb dyz + 26 0.189286 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.579565D-01 Symmetry=b1g + MO Center= -2.4D-34, -1.2D-34, 3.6D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806374 5 Sb dxy 29 -0.565290 5 Sb dxy + 23 0.189286 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.579589D-01 Symmetry=ag + MO Center= -1.4D-25, 1.3D-25, -3.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007248 5 Sb dyy 34 -0.737556 5 Sb dxx + 31 -0.315311 5 Sb dyy 39 -0.270105 5 Sb dzz + 28 0.230711 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.486283D-01 Symmetry=ag + MO Center= 1.1D-23, 6.7D-24, 1.5D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.839584 5 Sb s 34 -2.607045 5 Sb dxx + 37 -2.607060 5 Sb dyy 39 -2.607031 5 Sb dzz + 28 -0.986633 5 Sb dxx 31 -0.986628 5 Sb dyy + 33 -0.986638 5 Sb dzz 5 0.664598 5 Sb s + 4 -0.409005 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 0.999 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.789183 -15.205740 -5.583443 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.788699 -15.205351 -5.583349 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.789668 -15.206130 -5.583538 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12g Method XC Functional + Slater Exchange Functional 1.04 local + S12g(GGA-part) Exchange Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.389 -0.133 6.962 + 2 2 24 26 b3g -0.389 -0.133 6.962 + 3 2 24 27 b2g -0.389 -0.133 6.963 + 4 1 27 28 b2g -0.204 0.074 7.561 + 5 1 26 28 b3g -0.204 0.074 7.561 + 6 1 25 28 b1g -0.204 0.074 7.562 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 6.2 + 2 12 0 0.90E-02 0.26E-01 6.7 + 3 18 3 0.14E-03 0.98E-04 6.7 + 4 21 6 0.64E-05 0.18E-07 4.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6316.116657566286 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.263226999 a.u. 7.1628 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.00032 Y 0.00016 Z -0.49090 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04229 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05236 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.09353 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.23770 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06369 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.21315 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.21317 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.91421 + ---------------------------------------------------------------------------- + Root 2 b3g 0.263243343 a.u. 7.1632 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X -0.49135 Y 0.00032 Z -0.00032 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04237 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05235 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.21313 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.09414 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.17407 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.17400 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.21316 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.91414 + ---------------------------------------------------------------------------- + Root 3 b2g 0.263259674 a.u. 7.1637 eV + = 3.7510 + ---------------------------------------------------------------------------- + Transition Moments X 0.00032 Y 0.49181 Z 0.00016 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04245 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05234 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.21312 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.21314 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.09476 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06371 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.23776 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.91408 + ---------------------------------------------------------------------------- + Root 4 b2g 0.277228166 a.u. 7.5438 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X -0.00011 Y 0.96278 Z -0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17132 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99516 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.09310 + ---------------------------------------------------------------------------- + Root 5 b3g 0.277243527 a.u. 7.5442 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.96325 Y 0.00011 Z -0.00011 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17149 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99522 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.09256 + ---------------------------------------------------------------------------- + Root 6 b1g 0.277258899 a.u. 7.5446 eV + = 3.7515 + ---------------------------------------------------------------------------- + Transition Moments X 0.00011 Y 0.00005 Z 0.96372 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17167 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99527 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.09202 + + Target root = 1 + Target symmetry = none + Ground state energy = -6316.116657566286 + Excitation energy = 0.263226999471 + Excited state energy = -6315.853430566815 + + + Task times cpu: 42.1s wall: 63.6s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + Slater Exchange Functional 0.769 local + S12h(GGA-part) Exchange Functional 0.750 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2901.0 + Time prior to 1st pass: 2901.0 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.3131672040 -6.32D+03 1.58D-02 2.71D-01 2903.5 + 6.84D-03 2.65D-01 + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.3275896193 -1.44D-02 4.04D-03 2.53D-03 2906.0 + 3.15D-03 1.67D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.3287085532 -1.12D-03 1.24D-03 4.36D-04 2908.6 + 8.24D-04 3.89D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.3289129292 -2.04D-04 5.06D-05 1.31D-07 2911.1 + 5.51D-05 1.26D-07 + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.3289131414 -2.12D-07 3.53D-06 4.68D-09 2913.7 + 1.35D-05 6.67D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.3289131469 -5.47D-09 2.65D-07 2.79D-11 2916.2 + 4.80D-07 1.58D-11 + + + Total DFT energy = -6315.328913146921 + One electron energy = -8692.679248274047 + Coulomb energy = 2543.602401440865 + Exchange-Corr. energy = -166.252066313738 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000673174 + + Total iterative time = 15.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.969472D+01 Symmetry=ag + MO Center= -6.2D-28, 1.1D-27, -1.9D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959459 5 Sb dyy 22 -0.702403 5 Sb dxx + 27 -0.257056 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.363617D+00 Symmetry=ag + MO Center= 3.0D-09, 3.0D-09, 3.0D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.190542 5 Sb s 3 0.696791 5 Sb s + 2 -0.263340 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.896293D+00 Symmetry=b1u + MO Center= -1.2D-17, -1.2D-17, -3.0D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171618 5 Sb pz 12 -0.692771 5 Sb pz + 9 -0.202809 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.896292D+00 Symmetry=b3u + MO Center= -3.0D-09, -1.2D-17, -1.2D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171618 5 Sb px 10 -0.692771 5 Sb px + 7 -0.202809 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.896291D+00 Symmetry=b2u + MO Center= -1.2D-17, -3.0D-09, -1.2D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171619 5 Sb py 11 -0.692771 5 Sb py + 8 -0.202809 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.425041D+00 Symmetry=ag + MO Center= 1.0D-23, 3.9D-24, -1.5D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026049 5 Sb dzz 28 -0.751010 5 Sb dxx + 27 -0.377356 5 Sb dzz 22 0.276204 5 Sb dxx + 31 -0.275037 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.425040D+00 Symmetry=b2g + MO Center= 5.3D-20, -3.3D-29, 5.1D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.839803 5 Sb dxz 24 -0.676636 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.425039D+00 Symmetry=b3g + MO Center= -3.3D-29, 5.3D-20, 5.1D-20, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.839803 5 Sb dyz 26 -0.676637 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.425037D+00 Symmetry=b1g + MO Center= 5.1D-20, 5.1D-20, -3.3D-29, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.839804 5 Sb dxy 23 -0.676637 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.425037D+00 Symmetry=ag + MO Center= -9.8D-24, 1.3D-23, -3.7D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025985 5 Sb dyy 28 -0.751183 5 Sb dxx + 25 -0.377333 5 Sb dyy 22 0.276267 5 Sb dxx + 33 -0.274804 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.242674D-01 Symmetry=ag + MO Center= -1.1D-09, -1.1D-09, -1.1D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.669776 5 Sb s 4 0.487226 5 Sb s + 6 0.402989 5 Sb s 3 0.233565 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.409386D-01 Symmetry=b1u + MO Center= -3.6D-19, -3.6D-19, 1.1D-09, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.891910 5 Sb pz 15 -0.444186 5 Sb pz + 21 -0.247923 5 Sb pz 12 0.200090 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.409233D-01 Symmetry=b3u + MO Center= 1.1D-09, -3.6D-19, -3.6D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.891966 5 Sb px 13 -0.444204 5 Sb px + 19 -0.247861 5 Sb px 10 0.200098 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.409080D-01 Symmetry=b2u + MO Center= -3.6D-19, 1.1D-09, -3.6D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.892021 5 Sb py 14 -0.444222 5 Sb py + 20 -0.247798 5 Sb py 11 0.200106 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 9.865133D-02 Symmetry=ag + MO Center= -4.2D-09, -4.2D-09, -4.8D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.000670 5 Sb s 5 -1.906656 5 Sb s + 34 -1.234652 5 Sb dxx 37 -1.234788 5 Sb dyy + 39 -1.234517 5 Sb dzz 28 -0.488333 5 Sb dxx + 31 -0.488290 5 Sb dyy 33 -0.488377 5 Sb dzz + 4 -0.409077 5 Sb s 3 -0.344708 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.339424D-01 Symmetry=b1u + MO Center= 4.3D-19, 4.3D-19, 4.8D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347936 5 Sb pz 18 1.194959 5 Sb pz + 15 -0.401833 5 Sb pz 12 0.173547 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.339895D-01 Symmetry=b3u + MO Center= 4.2D-09, 3.8D-19, 3.8D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.347947 5 Sb px 16 1.194918 5 Sb px + 13 -0.401813 5 Sb px 10 0.173538 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.340367D-01 Symmetry=b2u + MO Center= 3.8D-19, 4.2D-09, 3.8D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.347959 5 Sb py 17 1.194877 5 Sb py + 14 -0.401792 5 Sb py 11 0.173529 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.225007D-01 Symmetry=ag + MO Center= -3.9D-25, 5.8D-26, 1.6D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007394 5 Sb dzz 34 -0.737233 5 Sb dxx + 33 -0.324511 5 Sb dzz 37 -0.269676 5 Sb dyy + 28 0.237692 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.225031D-01 Symmetry=b2g + MO Center= -2.3D-33, -5.1D-35, -4.9D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806146 5 Sb dxz 30 -0.582027 5 Sb dxz + 24 0.195342 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.225150D-01 Symmetry=b3g + MO Center= -5.2D-35, -3.3D-33, -4.8D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806146 5 Sb dyz 32 -0.582026 5 Sb dyz + 26 0.195341 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.225269D-01 Symmetry=b1g + MO Center= -4.3D-33, -4.9D-33, -1.7D-38, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806146 5 Sb dxy 29 -0.582025 5 Sb dxy + 23 0.195341 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.225292D-01 Symmetry=ag + MO Center= 4.2D-25, -5.1D-25, 2.7D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007099 5 Sb dyy 34 -0.737479 5 Sb dxx + 31 -0.324654 5 Sb dyy 39 -0.270106 5 Sb dzz + 28 0.237531 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.499223D-01 Symmetry=ag + MO Center= 1.5D-23, 1.5D-23, 1.7D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.801647 5 Sb s 34 -2.608673 5 Sb dxx + 37 -2.608687 5 Sb dyy 39 -2.608658 5 Sb dzz + 28 -1.039543 5 Sb dxx 31 -1.039538 5 Sb dyy + 33 -1.039548 5 Sb dzz 5 0.760183 5 Sb s + 4 -0.498799 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.969226D+01 Symmetry=ag + MO Center= -4.0D-28, 6.4D-28, -1.2D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959479 5 Sb dyy 22 -0.702417 5 Sb dxx + 27 -0.257061 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.355471D+00 Symmetry=ag + MO Center= 1.6D-09, 1.6D-09, 1.6D-09, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.182833 5 Sb s 3 0.695996 5 Sb s + 2 -0.263221 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.887390D+00 Symmetry=b1u + MO Center= -4.6D-18, -4.6D-18, -1.5D-09, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.172076 5 Sb pz 12 -0.692962 5 Sb pz + 9 -0.202861 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.887388D+00 Symmetry=b3u + MO Center= -1.5D-09, -4.6D-18, -4.6D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.172076 5 Sb px 10 -0.692962 5 Sb px + 7 -0.202861 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.887386D+00 Symmetry=b2u + MO Center= -4.6D-18, -1.5D-09, -4.6D-18, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.172076 5 Sb py 11 -0.692962 5 Sb py + 8 -0.202861 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.414659D+00 Symmetry=ag + MO Center= -7.6D-23, -2.8D-23, 1.0D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028949 5 Sb dzz 28 -0.753167 5 Sb dxx + 27 -0.378284 5 Sb dzz 22 0.276896 5 Sb dxx + 31 -0.275782 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.414659D+00 Symmetry=b2g + MO Center= -4.5D-19, 3.9D-28, -4.5D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.845022 5 Sb dxz 24 -0.678306 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.414657D+00 Symmetry=b3g + MO Center= 3.9D-28, -4.5D-19, -4.5D-19, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.845022 5 Sb dyz 26 -0.678306 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.414655D+00 Symmetry=b1g + MO Center= -4.5D-19, -4.5D-19, 3.9D-28, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.845023 5 Sb dxy 23 -0.678307 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.414655D+00 Symmetry=ag + MO Center= 7.0D-23, -9.6D-23, 2.6D-23, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028906 5 Sb dyy 28 -0.753287 5 Sb dxx + 25 -0.378268 5 Sb dyy 22 0.276939 5 Sb dxx + 33 -0.275619 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.249968D-01 Symmetry=ag + MO Center= 1.8D-10, 1.8D-10, 1.8D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648889 5 Sb s 4 0.545194 5 Sb s + 6 0.469569 5 Sb s 3 0.238447 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.030703D-01 Symmetry=b1u + MO Center= 1.9D-19, 1.9D-19, -1.9D-10, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.788149 5 Sb pz 15 -0.407868 5 Sb pz + 21 -0.360514 5 Sb pz 12 0.184221 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.030503D-01 Symmetry=b3u + MO Center= -1.9D-10, 1.9D-19, 1.9D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.788222 5 Sb px 13 -0.407893 5 Sb px + 19 -0.360438 5 Sb px 10 0.184231 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.030302D-01 Symmetry=b2u + MO Center= 1.9D-19, -1.9D-10, 1.9D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.788295 5 Sb py 14 -0.407918 5 Sb py + 20 -0.360362 5 Sb py 11 0.184242 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.372292D-01 Symmetry=ag + MO Center= 1.9D-09, 1.9D-09, 1.9D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.019221 5 Sb s 5 -1.896384 5 Sb s + 34 -1.244077 5 Sb dxx 37 -1.244177 5 Sb dyy + 39 -1.243977 5 Sb dzz 28 -0.501216 5 Sb dxx + 31 -0.501185 5 Sb dyy 33 -0.501247 5 Sb dzz + 4 -0.429034 5 Sb s 3 -0.346221 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.792507D-01 Symmetry=b1u + MO Center= -4.5D-20, -4.5D-20, -1.9D-09, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.322281 5 Sb pz 18 1.265797 5 Sb pz + 15 -0.437427 5 Sb pz 12 0.189549 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.792961D-01 Symmetry=b3u + MO Center= -1.9D-09, -4.5D-20, -4.5D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.322301 5 Sb px 16 1.265752 5 Sb px + 13 -0.437403 5 Sb px 10 0.189538 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.793415D-01 Symmetry=b2u + MO Center= -4.5D-20, -1.9D-09, -4.5D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.322322 5 Sb py 17 1.265706 5 Sb py + 14 -0.437380 5 Sb py 11 0.189528 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.962201D-01 Symmetry=ag + MO Center= 2.3D-26, 1.0D-26, 8.0D-28, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007494 5 Sb dzz 34 -0.737347 5 Sb dxx + 33 -0.315182 5 Sb dzz 37 -0.269760 5 Sb dyy + 28 0.230833 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.962225D-01 Symmetry=b2g + MO Center= -2.1D-35, 6.8D-38, -9.0D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806375 5 Sb dxz 30 -0.565271 5 Sb dxz + 24 0.189142 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.962349D-01 Symmetry=b3g + MO Center= -2.1D-36, -5.8D-36, -1.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806375 5 Sb dyz 32 -0.565270 5 Sb dyz + 26 0.189141 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.962472D-01 Symmetry=b1g + MO Center= -2.0D-34, -2.8D-35, -2.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806375 5 Sb dxy 29 -0.565269 5 Sb dxy + 23 0.189141 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.962496D-01 Symmetry=ag + MO Center= 5.5D-26, 5.1D-26, 1.2D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007256 5 Sb dyy 34 -0.737552 5 Sb dxx + 31 -0.315294 5 Sb dyy 39 -0.270091 5 Sb dzz + 28 0.230708 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.899758D-01 Symmetry=ag + MO Center= -2.5D-24, -2.2D-24, -1.1D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.781382 5 Sb s 34 -2.604460 5 Sb dxx + 37 -2.604475 5 Sb dyy 39 -2.604445 5 Sb dzz + 28 -1.033410 5 Sb dxx 31 -1.033405 5 Sb dyy + 33 -1.033415 5 Sb dzz 5 0.750026 5 Sb s + 4 -0.496586 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.996 0.996 0.996 1.000 0.996 0.996 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.996 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.809443 -15.217239 -5.592204 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.808972 -15.216864 -5.592109 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.809914 -15.217614 -5.592300 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + S12h Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + Slater Exchange Functional 0.77 local + S12h(GGA-part) Exchange Functional 0.75 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.425 -0.103 8.760 + 2 2 24 26 b3g -0.425 -0.103 8.761 + 3 2 24 27 b2g -0.425 -0.103 8.761 + 4 1 27 28 b2g -0.241 0.099 9.240 + 5 1 26 28 b3g -0.241 0.099 9.240 + 6 1 25 28 b1g -0.241 0.099 9.241 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.97E-01 0.10+100 10.1 + 2 12 0 0.17E-01 0.30E-01 11.1 + 3 18 3 0.97E-03 0.62E-03 11.1 + 4 21 6 0.88E-04 0.54E-06 8.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.328913146921 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.254772203 a.u. 6.9327 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00017 Y 0.00008 Z -0.53823 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04920 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05240 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.07182 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22425 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.06008 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.20109 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.20110 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92561 + ---------------------------------------------------------------------------- + Root 2 b3g 0.254788772 a.u. 6.9332 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.53837 Y -0.00017 Z 0.00017 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04923 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05239 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20108 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.07209 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16422 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16416 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20109 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92558 + ---------------------------------------------------------------------------- + Root 3 b2g 0.254805337 a.u. 6.9336 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00017 Y -0.53851 Z -0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04926 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05239 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.20107 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.20108 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.07236 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.06011 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22431 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92556 + ---------------------------------------------------------------------------- + Root 4 b2g 0.284530349 a.u. 7.7425 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X 0.00011 Y -0.96446 Z 0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17644 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99654 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.07348 + ---------------------------------------------------------------------------- + Root 5 b3g 0.284545725 a.u. 7.7429 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X -0.96478 Y -0.00011 Z 0.00011 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17657 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.99656 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.07325 + ---------------------------------------------------------------------------- + Root 6 b1g 0.284561106 a.u. 7.7433 eV + = 3.7530 + ---------------------------------------------------------------------------- + Transition Moments X -0.00011 Y -0.00005 Z -0.96510 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17670 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99658 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.07302 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.328913146921 + Excitation energy = 0.254772202509 + Excited state energy = -6315.074140944412 + + + Task times cpu: 58.7s wall: 93.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.080 local + SSB-1 Exchange Functional 1.000 non-local + KT1 gradient correction 0.359 non-local + Perdew 1991 LDA Correlation Functional 1.000 local + simplified PBE Correlation Potential 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2959.7 + Time prior to 1st pass: 2959.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12769376 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6323.5611150159 -6.32D+03 2.14D-02 1.53D-01 2962.2 + 1.11D-02 1.55D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6323.5748586994 -1.37D-02 9.30D-03 7.82D-03 2964.7 + 6.09D-03 5.50D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6323.5786083077 -3.75D-03 2.76D-03 1.63D-03 2967.2 + 1.77D-03 1.27D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6323.5795151091 -9.07D-04 5.17D-05 2.28D-07 2969.8 + 1.88D-05 1.43D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6323.5795153064 -1.97D-07 4.58D-06 3.27D-09 2972.4 + 4.41D-06 1.75D-09 + + + Total DFT energy = -6323.579515306382 + One electron energy = -8694.251640236120 + Coulomb energy = 2545.247023687981 + Exchange-Corr. energy = -174.574898758244 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000671755 + + Total iterative time = 12.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.946451D+01 Symmetry=ag + MO Center= 7.1D-30, -1.1D-29, 3.2D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960108 5 Sb dyy 22 -0.702887 5 Sb dxx + 27 -0.257221 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.171408D+00 Symmetry=ag + MO Center= 6.5D-11, 6.5D-11, 6.5D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.210712 5 Sb s 3 0.689243 5 Sb s + 2 -0.265008 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.745950D+00 Symmetry=b1u + MO Center= -4.8D-21, -4.8D-21, -6.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.174422 5 Sb pz 12 -0.692442 5 Sb pz + 9 -0.202377 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.745949D+00 Symmetry=b3u + MO Center= -6.5D-11, -4.8D-21, -4.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.174422 5 Sb px 10 -0.692442 5 Sb px + 7 -0.202377 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.745947D+00 Symmetry=b2u + MO Center= -4.8D-21, -6.5D-11, -4.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.174422 5 Sb py 11 -0.692442 5 Sb py + 8 -0.202377 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.358397D+00 Symmetry=ag + MO Center= -2.8D-26, -4.5D-27, 3.7D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028116 5 Sb dzz 28 -0.752375 5 Sb dxx + 27 -0.376492 5 Sb dzz 22 0.275517 5 Sb dxx + 31 -0.275739 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.358397D+00 Symmetry=b2g + MO Center= -7.1D-23, 1.6D-33, -6.9D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843433 5 Sb dxz 24 -0.675059 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.358396D+00 Symmetry=b3g + MO Center= 1.6D-33, -7.1D-23, -6.9D-23, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843434 5 Sb dyz 26 -0.675059 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.358394D+00 Symmetry=b1g + MO Center= -6.9D-23, -6.9D-23, 1.6D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843434 5 Sb dxy 23 -0.675059 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.358394D+00 Symmetry=ag + MO Center= 2.0D-26, -1.6D-26, 5.6D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.027967 5 Sb dyy 28 -0.752782 5 Sb dxx + 25 -0.376438 5 Sb dyy 22 0.275666 5 Sb dxx + 33 -0.275187 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.624838D-01 Symmetry=ag + MO Center= -2.8D-09, -2.8D-09, -2.8D-09, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.671724 5 Sb s 4 0.511231 5 Sb s + 6 0.352426 5 Sb s 3 0.233009 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.084876D-01 Symmetry=b1u + MO Center= -1.5D-18, -1.5D-18, 2.8D-09, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.894322 5 Sb pz 15 -0.440543 5 Sb pz + 21 -0.245182 5 Sb pz 12 0.197556 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.084716D-01 Symmetry=b3u + MO Center= 2.7D-09, -1.5D-18, -1.5D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.894378 5 Sb px 13 -0.440562 5 Sb px + 19 -0.245118 5 Sb px 10 0.197564 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.084556D-01 Symmetry=b2u + MO Center= -1.5D-18, 2.7D-09, -1.5D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.894434 5 Sb py 14 -0.440580 5 Sb py + 20 -0.245054 5 Sb py 11 0.197572 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.204093D-02 Symmetry=ag + MO Center= -1.1D-08, -1.1D-08, -1.2D-08, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.955204 5 Sb s 5 -1.899701 5 Sb s + 34 -1.213727 5 Sb dxx 37 -1.213885 5 Sb dyy + 39 -1.213568 5 Sb dzz 28 -0.489409 5 Sb dxx + 31 -0.489359 5 Sb dyy 33 -0.489459 5 Sb dzz + 4 -0.418092 5 Sb s 3 -0.342181 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.055094D-01 Symmetry=b1u + MO Center= 2.6D-18, 2.6D-18, 1.2D-08, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.348430 5 Sb pz 18 1.193113 5 Sb pz + 15 -0.397806 5 Sb pz 12 0.171085 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.055572D-01 Symmetry=b3u + MO Center= 1.1D-08, 2.4D-18, 2.4D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.348441 5 Sb px 16 1.193071 5 Sb px + 13 -0.397786 5 Sb px 10 0.171076 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.056050D-01 Symmetry=b2u + MO Center= 2.4D-18, 1.1D-08, 2.4D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.348453 5 Sb py 17 1.193029 5 Sb py + 14 -0.397765 5 Sb py 11 0.171066 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.776136D-01 Symmetry=ag + MO Center= -2.2D-25, 1.6D-25, -2.9D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007511 5 Sb dzz 34 -0.737288 5 Sb dxx + 33 -0.318128 5 Sb dzz 37 -0.269675 5 Sb dyy + 28 0.233036 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.776160D-01 Symmetry=b2g + MO Center= -1.6D-32, -4.7D-34, -1.7D-32, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806320 5 Sb dxz 30 -0.570597 5 Sb dxz + 24 0.190442 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.776281D-01 Symmetry=b3g + MO Center= 2.7D-35, -2.0D-32, -1.4D-32, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806320 5 Sb dyz 32 -0.570597 5 Sb dyz + 26 0.190442 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.776402D-01 Symmetry=b1g + MO Center= -1.4D-32, -1.7D-32, 5.3D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806320 5 Sb dxy 29 -0.570596 5 Sb dxy + 23 0.190442 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.776426D-01 Symmetry=ag + MO Center= -5.0D-25, -1.2D-25, -1.0D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007177 5 Sb dyy 34 -0.737566 5 Sb dxx + 31 -0.318290 5 Sb dyy 39 -0.270159 5 Sb dzz + 28 0.232854 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.019753D-01 Symmetry=ag + MO Center= 2.9D-23, 4.4D-24, 6.0D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.814081 5 Sb s 34 -2.599145 5 Sb dxx + 37 -2.599160 5 Sb dyy 39 -2.599129 5 Sb dzz + 28 -0.986638 5 Sb dxx 31 -0.986633 5 Sb dyy + 33 -0.986643 5 Sb dzz 5 0.694929 5 Sb s + 4 -0.404229 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.946245D+01 Symmetry=ag + MO Center= -7.9D-17, 3.9D-27, -1.3D-27, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.960136 5 Sb dyy 22 -0.702906 5 Sb dxx + 27 -0.257230 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.166312D+00 Symmetry=ag + MO Center= -4.5D-17, 8.0D-27, 8.3D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.201337 5 Sb s 3 0.688207 5 Sb s + 2 -0.264841 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.741265D+00 Symmetry=b1u + MO Center= -2.8D-21, -2.8D-21, 3.7D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.175046 5 Sb pz 12 -0.692646 5 Sb pz + 9 -0.202422 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.741263D+00 Symmetry=b3u + MO Center= 3.7D-12, -2.8D-21, -2.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.175047 5 Sb px 10 -0.692646 5 Sb px + 7 -0.202422 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.741262D+00 Symmetry=b2u + MO Center= -2.8D-21, 3.7D-12, -2.8D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.175047 5 Sb py 11 -0.692646 5 Sb py + 8 -0.202422 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.350637D+00 Symmetry=ag + MO Center= -6.6D-17, -2.4D-25, 9.0D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.030771 5 Sb dzz 28 -0.754385 5 Sb dxx + 27 -0.377312 5 Sb dzz 22 0.276141 5 Sb dxx + 31 -0.276386 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.350636D+00 Symmetry=b2g + MO Center= -2.2D-21, 1.3D-32, -2.3D-16, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.848229 5 Sb dxz 24 -0.676541 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.350635D+00 Symmetry=b3g + MO Center= 3.7D-27, -2.2D-21, -2.2D-21, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.848230 5 Sb dyz 26 -0.676541 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.350633D+00 Symmetry=b1g + MO Center= -2.2D-21, -2.3D-16, 1.3D-32, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.848230 5 Sb dxy 23 -0.676541 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.350633D+00 Symmetry=ag + MO Center= -6.6D-17, -7.9D-25, 2.1D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.030661 5 Sb dyy 28 -0.754688 5 Sb dxx + 25 -0.377271 5 Sb dyy 22 0.276252 5 Sb dxx + 33 -0.275973 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.868389D-01 Symmetry=ag + MO Center= 1.1D-10, 1.1D-10, 1.1D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623399 5 Sb s 4 0.587020 5 Sb s + 6 0.488208 5 Sb s 3 0.236517 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.328561D-01 Symmetry=b1u + MO Center= 1.3D-20, 1.3D-20, -1.1D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.822496 5 Sb pz 15 -0.415214 5 Sb pz + 21 -0.324171 5 Sb pz 12 0.186445 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.328373D-01 Symmetry=b3u + MO Center= -1.1D-10, 1.3D-20, 1.3D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.822564 5 Sb px 13 -0.415237 5 Sb px + 19 -0.324097 5 Sb px 10 0.186455 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.328185D-01 Symmetry=b2u + MO Center= 1.3D-20, -1.1D-10, 1.3D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.822633 5 Sb py 14 -0.415260 5 Sb py + 20 -0.324023 5 Sb py 11 0.186465 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.088270D-01 Symmetry=ag + MO Center= 2.1D-09, 2.1D-09, 2.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.950334 5 Sb s 5 -1.891773 5 Sb s + 34 -1.215562 5 Sb dxx 37 -1.215671 5 Sb dyy + 39 -1.215454 5 Sb dzz 28 -0.506755 5 Sb dxx + 31 -0.506722 5 Sb dyy 33 -0.506787 5 Sb dzz + 4 -0.456477 5 Sb s 3 -0.347272 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.500124D-01 Symmetry=b1u + MO Center= -6.1D-20, -6.1D-20, -2.1D-09, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.331648 5 Sb pz 18 1.243703 5 Sb pz + 15 -0.422450 5 Sb pz 12 0.182044 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.500590D-01 Symmetry=b3u + MO Center= -2.1D-09, -6.1D-20, -6.2D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.331666 5 Sb px 16 1.243658 5 Sb px + 13 -0.422427 5 Sb px 10 0.182034 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.501055D-01 Symmetry=b2u + MO Center= -6.1D-20, -2.1D-09, -6.2D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.331684 5 Sb py 17 1.243612 5 Sb py + 14 -0.422404 5 Sb py 11 0.182024 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.567192D-01 Symmetry=ag + MO Center= 3.9D-18, 5.1D-26, -1.5D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007537 5 Sb dzz 34 -0.737372 5 Sb dxx + 33 -0.309381 5 Sb dzz 37 -0.269762 5 Sb dyy + 28 0.226591 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.567216D-01 Symmetry=b2g + MO Center= 2.7D-27, -1.3D-35, 1.3D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806444 5 Sb dxz 30 -0.554873 5 Sb dxz + 24 0.184657 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.567340D-01 Symmetry=b3g + MO Center= 1.9D-27, -1.3D-34, -7.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806444 5 Sb dyz 32 -0.554872 5 Sb dyz + 26 0.184657 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.567463D-01 Symmetry=b1g + MO Center= 2.7D-27, 1.3D-17, -1.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806444 5 Sb dxy 29 -0.554871 5 Sb dxy + 23 0.184656 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.567487D-01 Symmetry=ag + MO Center= 3.9D-18, 1.3D-25, -6.8D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007290 5 Sb dyy 34 -0.737583 5 Sb dxx + 31 -0.309498 5 Sb dyy 39 -0.270109 5 Sb dzz + 28 0.226460 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.491222D-01 Symmetry=ag + MO Center= -3.1D-19, 2.9D-24, 1.9D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.810201 5 Sb s 34 -2.598590 5 Sb dxx + 37 -2.598604 5 Sb dyy 39 -2.598575 5 Sb dzz + 28 -0.978301 5 Sb dxx 31 -0.978296 5 Sb dyy + 33 -0.978306 5 Sb dzz 5 0.669938 5 Sb s + 4 -0.398725 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7509 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.723601 -15.146251 -5.577349 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.723120 -15.145867 -5.577253 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.724082 -15.146636 -5.577446 0.000000 + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + SSB-D Method XC Functional + Slater Exchange Functional 1.08 local + SSB-1 Exchange Functional 1.00 non-local + KT1 gradient correction 0.36 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + simplified PBE Correlation Potential 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26208241 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.387 -0.133 6.911 + 2 2 24 26 b3g -0.387 -0.133 6.912 + 3 2 24 27 b2g -0.387 -0.133 6.912 + 4 1 27 28 b2g -0.208 0.072 7.633 + 5 1 26 28 b3g -0.208 0.072 7.633 + 6 1 25 28 b1g -0.208 0.072 7.634 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.10E+00 0.10+100 6.2 + 2 12 0 0.11E-01 0.20E-01 6.6 + 3 18 3 0.19E-03 0.14E-03 6.7 + 4 21 6 0.69E-05 0.26E-07 5.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6323.579515306382 a.u. + = 3.7509 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.259048478 a.u. 7.0491 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X -0.00022 Y -0.00011 Z 0.44584 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03433 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05105 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.06533 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.24252 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.06498 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.21748 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.21749 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.91359 + ---------------------------------------------------------------------------- + Root 2 b3g 0.259065270 a.u. 7.0495 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X -0.44608 Y 0.00022 Z -0.00022 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03437 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05104 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.21746 + Occ. 26 alpha b3u --- Virt. 28 alpha ag -0.06573 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.17760 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.17753 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.21749 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.91356 + ---------------------------------------------------------------------------- + Root 3 b2g 0.259082054 a.u. 7.0500 eV + = 3.7512 + ---------------------------------------------------------------------------- + Transition Moments X 0.00022 Y 0.44633 Z 0.00011 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.03441 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05103 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.21746 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.21747 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.06613 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.06501 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.24260 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.91352 + ---------------------------------------------------------------------------- + Root 4 b2g 0.279140830 a.u. 7.5958 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00019 Y -0.96623 Z 0.00009 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17374 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.99741 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.06738 + ---------------------------------------------------------------------------- + Root 5 b3g 0.279156488 a.u. 7.5962 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.96658 Y 0.00019 Z -0.00019 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17387 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99743 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.06703 + ---------------------------------------------------------------------------- + Root 6 b1g 0.279172154 a.u. 7.5967 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X -0.00019 Y -0.00009 Z -0.96694 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17401 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.99746 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.06669 + + Target root = 1 + Target symmetry = none + Ground state energy = -6323.579515306382 + Excitation energy = 0.259048478396 + Excited state energy = -6323.320466827986 + + + Task times cpu: 39.4s wall: 73.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 2997.9 + Time prior to 1st pass: 2997.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774726 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6314.9389561533 -6.31D+03 1.88D-02 4.73D-01 2999.8 + 7.62D-03 4.68D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6314.9537768566 -1.48D-02 7.33D-03 3.98D-03 3001.7 + 4.63D-03 2.39D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6314.9557151398 -1.94D-03 2.43D-03 1.38D-03 3003.6 + 1.54D-03 1.04D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6314.9564870764 -7.72D-04 1.07D-04 1.24D-06 3005.4 + 4.80D-05 6.59D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6314.9564881176 -1.04D-06 3.70D-06 2.46D-09 3007.3 + 4.62D-06 1.47D-09 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6314.9564881196 -1.98D-09 1.47D-07 2.03D-11 3009.2 + 6.16D-08 1.49D-11 + + + Total DFT energy = -6314.956488119573 + One electron energy = -8692.558166218547 + Coulomb energy = 2543.468815759296 + Exchange-Corr. energy = -165.867137660322 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000673338 + + Total iterative time = 11.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.962311D+01 Symmetry=ag + MO Center= -7.9D-28, 1.1D-27, -3.1D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959194 5 Sb dyy 22 -0.702210 5 Sb dxx + 27 -0.256984 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.295012D+00 Symmetry=ag + MO Center= 2.6D-11, 2.6D-11, 2.6D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.191890 5 Sb s 3 0.697495 5 Sb s + 2 -0.263929 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.833258D+00 Symmetry=b1u + MO Center= -1.4D-21, -1.4D-21, -2.5D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171021 5 Sb pz 12 -0.693346 5 Sb pz + 9 -0.203060 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.833256D+00 Symmetry=b3u + MO Center= -2.5D-11, -1.4D-21, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171021 5 Sb px 10 -0.693347 5 Sb px + 7 -0.203060 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.833255D+00 Symmetry=b2u + MO Center= -1.4D-21, -2.5D-11, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171021 5 Sb py 11 -0.693347 5 Sb py + 8 -0.203060 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.372488D+00 Symmetry=ag + MO Center= -7.4D-26, -2.8D-26, 1.0D-25, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025461 5 Sb dzz 28 -0.750588 5 Sb dxx + 27 -0.377787 5 Sb dzz 22 0.276522 5 Sb dxx + 31 -0.274872 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.372488D+00 Symmetry=b2g + MO Center= -3.6D-22, 4.4D-33, -3.5D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.838754 5 Sb dxz 24 -0.677410 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.372486D+00 Symmetry=b3g + MO Center= 4.4D-33, -3.6D-22, -3.5D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.838754 5 Sb dyz 26 -0.677410 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.372485D+00 Symmetry=b1g + MO Center= -3.5D-22, -3.5D-22, 4.4D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.838755 5 Sb dxy 23 -0.677411 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.372485D+00 Symmetry=ag + MO Center= 6.6D-26, -9.1D-26, 2.4D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025402 5 Sb dyy 28 -0.750749 5 Sb dxx + 25 -0.377766 5 Sb dyy 22 0.276581 5 Sb dxx + 33 -0.274655 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.829288D-01 Symmetry=ag + MO Center= -9.2D-10, -9.2D-10, -9.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.687056 5 Sb s 4 0.499821 5 Sb s + 6 0.373004 5 Sb s 3 0.238640 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.111520D-01 Symmetry=b1u + MO Center= -2.1D-19, -2.1D-19, 9.1D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.891899 5 Sb pz 15 -0.445009 5 Sb pz + 21 -0.247936 5 Sb pz 12 0.200793 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.111363D-01 Symmetry=b3u + MO Center= 9.1D-10, -2.1D-19, -2.1D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.891955 5 Sb px 13 -0.445028 5 Sb px + 19 -0.247873 5 Sb px 10 0.200801 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.111205D-01 Symmetry=b2u + MO Center= -2.1D-19, 9.1D-10, -2.1D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.892012 5 Sb py 14 -0.445047 5 Sb py + 20 -0.247810 5 Sb py 11 0.200809 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 7.726102D-02 Symmetry=ag + MO Center= -3.2D-09, -3.2D-09, -4.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.925908 5 Sb s 5 -1.911713 5 Sb s + 34 -1.198860 5 Sb dxx 37 -1.199006 5 Sb dyy + 39 -1.198714 5 Sb dzz 28 -0.472344 5 Sb dxx + 31 -0.472297 5 Sb dyy 33 -0.472391 5 Sb dzz + 4 -0.394121 5 Sb s 3 -0.342758 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.125021D-01 Symmetry=b1u + MO Center= 3.6D-19, 3.6D-19, 4.1D-09, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.347934 5 Sb pz 18 1.194970 5 Sb pz + 15 -0.402567 5 Sb pz 12 0.174164 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.125498D-01 Symmetry=b3u + MO Center= 3.2D-09, 2.8D-19, 2.8D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.347946 5 Sb px 16 1.194928 5 Sb px + 13 -0.402546 5 Sb px 10 0.174155 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.125974D-01 Symmetry=b2u + MO Center= 2.8D-19, 3.2D-09, 2.8D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.347958 5 Sb py 17 1.194886 5 Sb py + 14 -0.402525 5 Sb py 11 0.174145 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 1.938890D-01 Symmetry=ag + MO Center= 9.9D-26, -2.5D-26, -7.8D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007364 5 Sb dzz 34 -0.737205 5 Sb dxx + 33 -0.326312 5 Sb dzz 37 -0.269657 5 Sb dyy + 28 0.239015 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 1.938913D-01 Symmetry=b2g + MO Center= -1.5D-33, 4.6D-35, -3.6D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806083 5 Sb dxz 30 -0.585260 5 Sb dxz + 24 0.196829 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 1.939032D-01 Symmetry=b3g + MO Center= 4.6D-35, -1.4D-33, 9.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806083 5 Sb dyz 32 -0.585259 5 Sb dyz + 26 0.196829 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 1.939152D-01 Symmetry=b1g + MO Center= 1.1D-33, -6.2D-34, -4.8D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806083 5 Sb dxy 29 -0.585258 5 Sb dxy + 23 0.196829 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 1.939175D-01 Symmetry=ag + MO Center= 1.1D-25, -3.3D-25, 6.3D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007060 5 Sb dyy 34 -0.737456 5 Sb dxx + 31 -0.326460 5 Sb dyy 39 -0.270107 5 Sb dzz + 28 0.238847 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.130025D-01 Symmetry=ag + MO Center= 4.1D-24, 2.6D-24, 1.1D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.860123 5 Sb s 34 -2.621433 5 Sb dxx + 37 -2.621447 5 Sb dyy 39 -2.621418 5 Sb dzz + 28 -1.036329 5 Sb dxx 31 -1.036324 5 Sb dyy + 33 -1.036334 5 Sb dzz 5 0.724354 5 Sb s + 4 -0.488507 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.962057D+01 Symmetry=ag + MO Center= -2.1D-30, 4.1D-30, -1.0D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959212 5 Sb dyy 22 -0.702223 5 Sb dxx + 27 -0.256989 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.287355D+00 Symmetry=ag + MO Center= 1.9D-11, 1.9D-11, 1.9D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.184115 5 Sb s 3 0.696796 5 Sb s + 2 -0.263839 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.824630D+00 Symmetry=b1u + MO Center= -6.1D-22, -6.1D-22, -1.9D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171767 5 Sb pz 12 -0.693675 5 Sb pz + 9 -0.203151 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.824628D+00 Symmetry=b3u + MO Center= -1.9D-11, -6.1D-22, -6.1D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171767 5 Sb px 10 -0.693675 5 Sb px + 7 -0.203151 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.824626D+00 Symmetry=b2u + MO Center= -6.1D-22, -1.9D-11, -6.1D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171767 5 Sb py 11 -0.693675 5 Sb py + 8 -0.203151 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.361542D+00 Symmetry=ag + MO Center= -3.3D-27, -1.7D-27, 4.5D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028372 5 Sb dzz 28 -0.752746 5 Sb dxx + 27 -0.378726 5 Sb dzz 22 0.277219 5 Sb dxx + 31 -0.275627 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.361542D+00 Symmetry=b2g + MO Center= -6.2D-24, 6.4D-35, -6.2D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.843988 5 Sb dxz 24 -0.679099 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.361540D+00 Symmetry=b3g + MO Center= 6.4D-35, -6.2D-24, -6.2D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.843988 5 Sb dyz 26 -0.679099 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.361538D+00 Symmetry=b1g + MO Center= -6.2D-24, -6.2D-24, 6.4D-35, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.843988 5 Sb dxy 23 -0.679099 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.361538D+00 Symmetry=ag + MO Center= 4.5D-28, 1.7D-27, 3.3D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028329 5 Sb dyy 28 -0.752864 5 Sb dxx + 25 -0.378710 5 Sb dyy 22 0.277263 5 Sb dxx + 33 -0.275465 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-3.924467D-01 Symmetry=ag + MO Center= -4.7D-10, -4.7D-10, -4.7D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.653879 5 Sb s 4 0.551108 5 Sb s + 6 0.472058 5 Sb s 3 0.240703 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-1.256700D-01 Symmetry=b1u + MO Center= -7.5D-20, -7.5D-20, 4.6D-10, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.819997 5 Sb pz 15 -0.419166 5 Sb pz + 21 -0.326864 5 Sb pz 12 0.189370 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-1.256506D-01 Symmetry=b3u + MO Center= 4.6D-10, -7.5D-20, -7.5D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.820065 5 Sb px 13 -0.419189 5 Sb px + 19 -0.326792 5 Sb px 10 0.189380 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-1.256312D-01 Symmetry=b2u + MO Center= -7.5D-20, 4.6D-10, -7.5D-20, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.820132 5 Sb py 14 -0.419212 5 Sb py + 20 -0.326720 5 Sb py 11 0.189390 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.189640D-01 Symmetry=ag + MO Center= -1.1D-09, -1.1D-09, -1.1D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.966785 5 Sb s 5 -1.899841 5 Sb s + 34 -1.220104 5 Sb dxx 37 -1.220209 5 Sb dyy + 39 -1.219998 5 Sb dzz 28 -0.493485 5 Sb dxx + 31 -0.493452 5 Sb dyy 33 -0.493518 5 Sb dzz + 4 -0.426910 5 Sb s 3 -0.346402 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.599660D-01 Symmetry=b1u + MO Center= 4.4D-20, 4.4D-20, 1.1D-09, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.330999 5 Sb pz 18 1.245403 5 Sb pz + 15 -0.427371 5 Sb pz 12 0.185266 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.600124D-01 Symmetry=b3u + MO Center= 1.1D-09, 4.3D-20, 4.3D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.331016 5 Sb px 16 1.245358 5 Sb px + 13 -0.427348 5 Sb px 10 0.185256 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.600587D-01 Symmetry=b2u + MO Center= 4.3D-20, 1.1D-09, 4.3D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.331034 5 Sb py 17 1.245314 5 Sb py + 14 -0.427325 5 Sb py 11 0.185245 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.709029D-01 Symmetry=ag + MO Center= 5.1D-26, 3.3D-26, -1.9D-25, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007479 5 Sb dzz 34 -0.737329 5 Sb dxx + 33 -0.317015 5 Sb dzz 37 -0.269749 5 Sb dyy + 28 0.232178 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.709053D-01 Symmetry=b2g + MO Center= 1.3D-35, 1.1D-36, 4.4D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806341 5 Sb dxz 30 -0.568560 5 Sb dxz + 24 0.190647 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.709180D-01 Symmetry=b3g + MO Center= -1.4D-35, -9.7D-35, -6.8D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806341 5 Sb dyz 32 -0.568559 5 Sb dyz + 26 0.190646 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.709306D-01 Symmetry=b1g + MO Center= -1.2D-34, 1.0D-34, -1.3D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806341 5 Sb dxy 29 -0.568558 5 Sb dxy + 23 0.190646 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.709331D-01 Symmetry=ag + MO Center= 1.4D-26, 4.3D-26, -1.5D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007232 5 Sb dyy 34 -0.737542 5 Sb dxx + 31 -0.317130 5 Sb dyy 39 -0.270091 5 Sb dzz + 28 0.232049 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.640311D-01 Symmetry=ag + MO Center= 1.3D-24, 2.7D-24, 2.3D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.816148 5 Sb s 34 -2.609436 5 Sb dxx + 37 -2.609451 5 Sb dyy 39 -2.609420 5 Sb dzz + 28 -1.019748 5 Sb dxx 31 -1.019743 5 Sb dyy + 33 -1.019754 5 Sb dzz 5 0.714653 5 Sb s + 4 -0.469524 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.998 0.998 0.998 1.000 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.998 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.776209 -15.190286 -5.585923 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.775734 -15.189908 -5.585826 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.776684 -15.190665 -5.586020 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.25 + PerdewBurkeErnzerhof Exchange Functional 1.00 + CAM-PBE96 Exchange Functional -0.25 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26213591 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.392 -0.126 7.259 + 2 2 24 26 b3g -0.392 -0.126 7.260 + 3 2 24 27 b2g -0.392 -0.126 7.260 + 4 1 27 28 b2g -0.211 0.077 7.847 + 5 1 26 28 b3g -0.211 0.077 7.848 + 6 1 25 28 b1g -0.211 0.077 7.848 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.99E-01 0.10+100 7.4 + 2 12 0 0.13E-01 0.26E-01 8.3 + 3 18 3 0.21E-03 0.16E-03 8.3 + 4 21 6 0.39E-05 0.12E-07 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6314.956488119573 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.254770476 a.u. 6.9327 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.00012 Y 0.00006 Z -0.53551 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04871 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05415 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.21981 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05890 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.19711 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.19712 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.93006 + ---------------------------------------------------------------------------- + Root 2 b3g 0.254787579 a.u. 6.9331 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.53566 Y 0.00012 Z -0.00012 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04874 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u 0.05414 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g 0.19710 + Occ. 26 alpha b3u --- Virt. 32 alpha ag -0.16097 + Occ. 26 alpha b3u --- Virt. 36 alpha ag -0.16091 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g 0.19712 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.93004 + ---------------------------------------------------------------------------- + Root 3 b2g 0.254804677 a.u. 6.9336 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00012 Y -0.53581 Z -0.00006 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04877 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05413 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.19710 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.19711 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05892 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.21987 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.93002 + ---------------------------------------------------------------------------- + Root 4 b2g 0.281111334 a.u. 7.6494 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.00001 Y 0.98645 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18236 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99835 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.05224 + ---------------------------------------------------------------------------- + Root 5 b3g 0.281127010 a.u. 7.6499 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X 0.98677 Y -0.00001 Z 0.00001 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18249 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99836 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.05200 + ---------------------------------------------------------------------------- + Root 6 b1g 0.281142691 a.u. 7.6503 eV + = 3.7518 + ---------------------------------------------------------------------------- + Transition Moments X -0.00001 Y 0.00000 Z 0.98710 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18262 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99837 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.05176 + + Target root = 1 + Target symmetry = none + Ground state energy = -6314.956488119573 + Excitation energy = 0.254770476052 + Excited state energy = -6314.701717643521 + + + Task times cpu: 42.4s wall: 67.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12g(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 0.34 + Gamma : 1.52 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3040.3 + Time prior to 1st pass: 3040.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 25 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774726 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.6119372733 -6.32D+03 1.55D-02 5.33D-01 3042.2 + 7.10D-03 5.29D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.6286358298 -1.67D-02 3.10D-03 2.20D-03 3044.0 + 2.80D-03 1.48D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.6295173971 -8.82D-04 9.78D-04 2.65D-04 3045.9 + 6.53D-04 2.52D-04 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.6296320824 -1.15D-04 6.52D-05 3.68D-07 3047.8 + 1.17D-04 4.10D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.6296326971 -6.15D-07 7.79D-06 7.78D-09 3049.7 + 2.37D-05 1.58D-08 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.6296327123 -1.52D-08 4.63D-07 4.88D-11 3051.6 + 1.08D-06 2.75D-11 + + + Total DFT energy = -6315.629632712303 + One electron energy = -8692.714485825891 + Coulomb energy = 2543.632037140226 + Exchange-Corr. energy = -166.547184026637 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000669686 + + Total iterative time = 11.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.958668D+01 Symmetry=ag + MO Center= -4.9D-30, 7.0D-30, -1.9D-30, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959353 5 Sb dyy 22 -0.702324 5 Sb dxx + 27 -0.257030 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.374309D+00 Symmetry=ag + MO Center= -3.1D-29, -3.2D-29, -3.1D-29, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.183520 5 Sb s 3 0.694881 5 Sb s + 2 -0.264587 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.922923D+00 Symmetry=b1u + MO Center= -3.9D-24, -3.9D-24, 4.1D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171026 5 Sb pz 12 -0.693787 5 Sb pz + 9 -0.203325 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.922921D+00 Symmetry=b3u + MO Center= 4.1D-14, -3.9D-24, -3.9D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171026 5 Sb px 10 -0.693787 5 Sb px + 7 -0.203325 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.922920D+00 Symmetry=b2u + MO Center= -3.9D-24, 4.1D-14, -3.9D-24, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171026 5 Sb py 11 -0.693787 5 Sb py + 8 -0.203325 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.458657D+00 Symmetry=ag + MO Center= -7.2D-28, -2.6D-28, 1.0D-27, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.026350 5 Sb dzz 28 -0.751234 5 Sb dxx + 27 -0.377712 5 Sb dzz 22 0.276465 5 Sb dxx + 31 -0.275114 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.458657D+00 Symmetry=b2g + MO Center= -3.5D-24, 2.6D-37, -3.5D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.840345 5 Sb dxz 24 -0.677274 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.458655D+00 Symmetry=b3g + MO Center= 2.6D-37, -3.5D-24, -3.5D-24, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.840345 5 Sb dyz 26 -0.677274 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.458654D+00 Symmetry=b1g + MO Center= -3.5D-24, -3.5D-24, 2.6D-37, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.840346 5 Sb dxy 23 -0.677274 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.458654D+00 Symmetry=ag + MO Center= 6.6D-28, -9.7D-28, 2.6D-28, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.026289 5 Sb dyy 28 -0.751401 5 Sb dxx + 25 -0.377689 5 Sb dyy 22 0.276527 5 Sb dxx + 33 -0.274889 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.487176D-01 Symmetry=ag + MO Center= -3.6D-30, 2.4D-29, 1.3D-29, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663511 5 Sb s 4 0.487290 5 Sb s + 6 0.397540 5 Sb s 3 0.232946 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.565951D-01 Symmetry=b1u + MO Center= -3.5D-24, -3.5D-24, -1.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.897601 5 Sb pz 15 -0.447083 5 Sb pz + 21 -0.241490 5 Sb pz 12 0.201758 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.565802D-01 Symmetry=b3u + MO Center= -1.2D-14, -3.5D-24, -3.5D-24, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.897655 5 Sb px 13 -0.447101 5 Sb px + 19 -0.241429 5 Sb px 10 0.201765 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.565654D-01 Symmetry=b2u + MO Center= -3.5D-24, -1.2D-14, -3.5D-24, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.897709 5 Sb py 14 -0.447119 5 Sb py + 20 -0.241368 5 Sb py 11 0.201773 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.091665D-01 Symmetry=ag + MO Center= -6.5D-09, -6.5D-09, -7.1D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.045941 5 Sb s 5 -1.899304 5 Sb s + 34 -1.255930 5 Sb dxx 37 -1.256064 5 Sb dyy + 39 -1.255796 5 Sb dzz 28 -0.500028 5 Sb dxx + 31 -0.499985 5 Sb dyy 33 -0.500071 5 Sb dzz + 4 -0.421456 5 Sb s 3 -0.345744 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.435305D-01 Symmetry=b1u + MO Center= 8.0D-19, 8.0D-19, 7.1D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.349103 5 Sb pz 18 1.190692 5 Sb pz + 15 -0.400198 5 Sb pz 12 0.173094 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.435775D-01 Symmetry=b3u + MO Center= 6.5D-09, 7.3D-19, 7.4D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.349114 5 Sb px 16 1.190652 5 Sb px + 13 -0.400178 5 Sb px 10 0.173085 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.436245D-01 Symmetry=b2u + MO Center= 7.3D-19, 6.5D-09, 7.3D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.349125 5 Sb py 17 1.190611 5 Sb py + 14 -0.400158 5 Sb py 11 0.173076 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.340556D-01 Symmetry=ag + MO Center= -2.1D-25, -1.7D-25, -7.4D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007413 5 Sb dzz 34 -0.737244 5 Sb dxx + 33 -0.323537 5 Sb dzz 37 -0.269680 5 Sb dyy + 28 0.236980 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.340579D-01 Symmetry=b2g + MO Center= 4.8D-33, -1.5D-34, 2.8D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806176 5 Sb dxz 30 -0.580281 5 Sb dxz + 24 0.194808 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.340698D-01 Symmetry=b3g + MO Center= 1.2D-34, 3.6D-33, 8.5D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806176 5 Sb dyz 32 -0.580281 5 Sb dyz + 26 0.194808 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.340818D-01 Symmetry=b1g + MO Center= 8.6D-33, 2.7D-33, -1.5D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806176 5 Sb dxy 29 -0.580280 5 Sb dxy + 23 0.194808 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.340841D-01 Symmetry=ag + MO Center= -3.5D-25, 5.9D-25, -9.9D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007115 5 Sb dyy 34 -0.737493 5 Sb dxx + 31 -0.323682 5 Sb dyy 39 -0.270111 5 Sb dzz + 28 0.236817 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.694374D-01 Symmetry=ag + MO Center= -1.0D-23, -3.9D-23, -1.9D-23, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.766140 5 Sb s 34 -2.599935 5 Sb dxx + 37 -2.599950 5 Sb dyy 39 -2.599920 5 Sb dzz + 28 -1.038110 5 Sb dxx 31 -1.038105 5 Sb dyy + 33 -1.038115 5 Sb dzz 5 0.778752 5 Sb s + 4 -0.497103 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.958449D+01 Symmetry=ag + MO Center= 1.6D-31, -8.4D-31, 2.6D-31, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959375 5 Sb dyy 22 -0.702340 5 Sb dxx + 27 -0.257035 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.367783D+00 Symmetry=ag + MO Center= -1.6D-30, -2.3D-30, -1.1D-30, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.176506 5 Sb s 3 0.694146 5 Sb s + 2 -0.264486 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.915078D+00 Symmetry=b1u + MO Center= -3.6D-25, -3.6D-25, 1.3D-14, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171474 5 Sb pz 12 -0.693954 5 Sb pz + 9 -0.203367 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.915077D+00 Symmetry=b3u + MO Center= 1.3D-14, -3.6D-25, -3.6D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171474 5 Sb px 10 -0.693954 5 Sb px + 7 -0.203367 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.915075D+00 Symmetry=b2u + MO Center= -3.6D-25, 1.3D-14, -3.6D-25, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171474 5 Sb py 11 -0.693954 5 Sb py + 8 -0.203367 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.448895D+00 Symmetry=ag + MO Center= -4.1D-29, -1.9D-29, 5.8D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.029580 5 Sb dzz 28 -0.753629 5 Sb dxx + 27 -0.378747 5 Sb dzz 22 0.277234 5 Sb dxx + 31 -0.275951 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.448895D+00 Symmetry=b2g + MO Center= -3.2D-25, 5.8D-39, -3.2D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.846154 5 Sb dxz 24 -0.679136 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.448893D+00 Symmetry=b3g + MO Center= 5.9D-39, -3.2D-25, -3.2D-25, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.846154 5 Sb dyz 26 -0.679136 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.448891D+00 Symmetry=b1g + MO Center= -3.2D-25, -3.2D-25, 5.8D-39, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.846155 5 Sb dxy 23 -0.679136 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.448891D+00 Symmetry=ag + MO Center= 4.6D-29, -6.0D-29, 1.6D-29, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.029537 5 Sb dyy 28 -0.753749 5 Sb dxx + 25 -0.378731 5 Sb dyy 22 0.277278 5 Sb dxx + 33 -0.275788 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.339577D-01 Symmetry=ag + MO Center= 3.2D-10, 3.2D-10, 3.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.634193 5 Sb s 4 0.555787 5 Sb s + 6 0.471975 5 Sb s 3 0.238007 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.010016D-02 Symmetry=b1u + MO Center= 8.6D-21, 8.6D-21, -3.0D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.760452 5 Sb pz 15 -0.399164 5 Sb pz + 21 -0.389168 5 Sb pz 12 0.180816 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.007945D-02 Symmetry=b3u + MO Center= -3.0D-10, 8.6D-21, 8.6D-21, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.760529 5 Sb px 13 -0.399190 5 Sb px + 19 -0.389089 5 Sb px 10 0.180827 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.005875D-02 Symmetry=b2u + MO Center= 8.6D-21, -3.0D-10, 8.6D-21, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.760606 5 Sb py 14 -0.399217 5 Sb py + 20 -0.389011 5 Sb py 11 0.180839 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.455379D-01 Symmetry=ag + MO Center= 2.6D-09, 2.6D-09, 2.6D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.061304 5 Sb s 5 -1.891160 5 Sb s + 34 -1.264255 5 Sb dxx 37 -1.264350 5 Sb dyy + 39 -1.264161 5 Sb dzz 28 -0.511718 5 Sb dxx + 31 -0.511689 5 Sb dyy 33 -0.511747 5 Sb dzz + 4 -0.440702 5 Sb s 3 -0.347563 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.898014D-01 Symmetry=b1u + MO Center= -9.2D-21, -9.2D-21, -2.6D-09, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.314133 5 Sb pz 18 1.282630 5 Sb pz + 15 -0.446839 5 Sb pz 12 0.194128 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.898460D-01 Symmetry=b3u + MO Center= -2.6D-09, -9.3D-21, -9.3D-21, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.314156 5 Sb px 16 1.282585 5 Sb px + 13 -0.446815 5 Sb px 10 0.194117 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.898906D-01 Symmetry=b2u + MO Center= -9.3D-21, -2.6D-09, -9.3D-21, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.314180 5 Sb py 17 1.282539 5 Sb py + 14 -0.446790 5 Sb py 11 0.194106 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.110293D-01 Symmetry=ag + MO Center= 4.2D-26, 6.3D-26, -8.8D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007507 5 Sb dzz 34 -0.737363 5 Sb dxx + 33 -0.313099 5 Sb dzz 37 -0.269770 5 Sb dyy + 28 0.229305 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.110317D-01 Symmetry=b2g + MO Center= -2.2D-35, -4.3D-37, 2.5D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806405 5 Sb dxz 30 -0.561533 5 Sb dxz + 24 0.187864 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.110439D-01 Symmetry=b3g + MO Center= 4.1D-37, -2.3D-35, 5.2D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806405 5 Sb dyz 32 -0.561532 5 Sb dyz + 26 0.187864 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.110561D-01 Symmetry=b1g + MO Center= -7.3D-36, 9.9D-36, 4.2D-37, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806405 5 Sb dxy 29 -0.561531 5 Sb dxy + 23 0.187863 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.110585D-01 Symmetry=ag + MO Center= 4.1D-26, 3.3D-26, 2.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007277 5 Sb dyy 34 -0.737561 5 Sb dxx + 31 -0.313209 5 Sb dyy 39 -0.270090 5 Sb dzz + 28 0.229184 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.059574D-01 Symmetry=ag + MO Center= 5.1D-24, 3.2D-24, 3.4D-24, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.749051 5 Sb s 34 -2.597301 5 Sb dxx + 37 -2.597316 5 Sb dyy 39 -2.597286 5 Sb dzz + 28 -1.035341 5 Sb dxx 31 -1.035336 5 Sb dyy + 33 -1.035346 5 Sb dzz 5 0.770466 5 Sb s + 4 -0.500865 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.994 0.994 0.994 1.000 0.994 0.994 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.994 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7508 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.755052 -15.151463 -5.603589 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.754591 -15.151098 -5.603493 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.755512 -15.151828 -5.603684 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12g Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12g(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26213591 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.434 -0.090 9.357 + 2 2 24 26 b3g -0.434 -0.090 9.357 + 3 2 24 27 b2g -0.434 -0.090 9.358 + 4 1 27 28 b2g -0.257 0.109 9.952 + 5 1 26 28 b3g -0.257 0.109 9.952 + 6 1 25 28 b1g -0.257 0.109 9.953 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.96E-01 0.10+100 7.3 + 2 12 0 0.21E-01 0.34E-01 8.3 + 3 18 0 0.18E-02 0.90E-03 8.3 + 4 24 3 0.10E-03 0.15E-05 8.3 + 5 27 6 0.50E-05 0.34E-08 6.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.629632712303 a.u. + = 3.7508 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.252142094 a.u. 6.8611 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00023 Y 0.00012 Z -0.53406 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04794 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u 0.05027 + Occ. 25 alpha b1u --- Virt. 28 alpha ag -0.05871 + Occ. 25 alpha b1u --- Virt. 32 alpha ag 0.22355 + Occ. 25 alpha b1u --- Virt. 36 alpha ag -0.05990 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g 0.20046 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g 0.20047 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.92663 + ---------------------------------------------------------------------------- + Root 2 b3g 0.252158918 a.u. 6.8616 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.53414 Y -0.00023 Z 0.00023 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04796 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05027 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.20045 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.05891 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16370 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16364 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.20047 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92662 + ---------------------------------------------------------------------------- + Root 3 b2g 0.252175737 a.u. 6.8621 eV + = 3.7508 + ---------------------------------------------------------------------------- + Transition Moments X 0.00023 Y 0.53421 Z 0.00012 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.04798 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u -0.05026 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g -0.20045 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g -0.20046 + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.05912 + Occ. 27 alpha b2u --- Virt. 32 alpha ag 0.05992 + Occ. 27 alpha b2u --- Virt. 36 alpha ag -0.22361 + Occ. 24 beta ag --- Virt. 27 beta b2u 0.92660 + ---------------------------------------------------------------------------- + Root 4 b2g 0.289875773 a.u. 7.8879 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X -0.00012 Y 0.96783 Z -0.00006 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18102 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99695 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.06020 + ---------------------------------------------------------------------------- + Root 5 b3g 0.289891069 a.u. 7.8883 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.96812 Y 0.00012 Z -0.00012 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18113 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99696 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.06002 + ---------------------------------------------------------------------------- + Root 6 b1g 0.289906371 a.u. 7.8888 eV + = 3.7543 + ---------------------------------------------------------------------------- + Transition Moments X 0.00012 Y 0.00006 Z 0.96841 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.18125 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99697 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.05985 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.629632712303 + Excitation energy = 0.252142094261 + Excited state energy = -6315.377490618042 + + + Task times cpu: 50.5s wall: 117.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Sb user specified 14 39 6s5p3d + + + Symmetry analysis of basis + -------------------------- + + ag 15 + au 0 + b1g 3 + b1u 5 + b2g 3 + b2u 5 + b3g 3 + b3u 5 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 5 + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 4 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 39 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + CAM-S12h(GGA-part) Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.25 + Beta : 0.11 + Gamma : 0.49 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bq 0.00 0 0.0 0 + Sb 1.45 123 7.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -6312.62469178 + + Non-variational initial energy + ------------------------------ + + Total energy = -6312.393405 + 1-e energy = -8691.148864 + 2-e energy = 2378.755459 + HOMO = -0.153665 + LUMO = -0.153645 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 ag 3 b1u 4 b3u 5 b2u + 6 ag 7 b1u 8 b3u 9 b2u 10 ag + 11 b2g 12 b3g 13 b1g 14 ag 15 ag + 16 b1u 17 b3u 18 b2u 19 ag 20 b2g + 21 b3g 22 b1g 23 ag 24 ag 25 b1u + 26 b3u 27 b2u 28 ag 29 b1u 30 b3u + 31 b2u 32 ag 33 b2g 34 b3g 35 b1g + 36 ag 37 ag + + Time after variat. SCF: 3090.7 + Time prior to 1st pass: 3090.7 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/nwxc_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 27 Max. recs in file = ********* + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.77 12774726 + Stack Space remaining (MW): 13.11 13106730 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -6315.1594703719 -6.32D+03 1.48D-02 2.31D-01 3092.6 + 6.51D-03 2.26D-01 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -6315.1744230290 -1.50D-02 2.97D-03 1.97D-03 3094.5 + 2.56D-03 1.28D-03 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -6315.1752389318 -8.16D-04 9.28D-04 2.44D-04 3096.4 + 6.28D-04 2.34D-04 + + !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -6315.1753463162 -1.07D-04 5.93D-05 2.47D-07 3098.3 + 9.25D-05 2.59D-07 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -6315.1753467519 -4.36D-07 6.24D-06 6.09D-09 3100.1 + 1.94D-05 1.19D-08 + + !! scf_movecs_sym_adapt: 27 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -6315.1753467628 -1.09D-08 4.05D-07 3.82D-11 3102.0 + 1.00D-06 2.58D-11 + + + Total DFT energy = -6315.175346762790 + One electron energy = -8692.578115427652 + Coulomb energy = 2543.498267880831 + Exchange-Corr. energy = -166.095499215968 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 51.000000672007 + + Total iterative time = 11.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 0.0 0.0 + b1g 2.0 2.0 + b1u 4.0 3.0 + b2g 2.0 2.0 + b2u 4.0 3.0 + b3g 2.0 2.0 + b3u 4.0 3.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.971262D+01 Symmetry=ag + MO Center= -5.8D-28, 9.6D-28, -2.4D-28, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959420 5 Sb dyy 22 -0.702373 5 Sb dxx + 27 -0.257047 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.391245D+00 Symmetry=ag + MO Center= 2.8D-11, 2.8D-11, 2.8D-11, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.189988 5 Sb s 3 0.696797 5 Sb s + 2 -0.263252 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.923055D+00 Symmetry=b1u + MO Center= -1.4D-21, -1.4D-21, -2.6D-11, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171295 5 Sb pz 12 -0.692681 5 Sb pz + 9 -0.202795 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.923053D+00 Symmetry=b3u + MO Center= -2.6D-11, -1.4D-21, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171295 5 Sb px 10 -0.692682 5 Sb px + 7 -0.202796 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.923052D+00 Symmetry=b2u + MO Center= -1.4D-21, -2.6D-11, -1.4D-21, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171295 5 Sb py 11 -0.692682 5 Sb py + 8 -0.202796 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.447415D+00 Symmetry=ag + MO Center= -7.1D-26, -2.7D-26, 9.9D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.025822 5 Sb dzz 28 -0.750854 5 Sb dxx + 27 -0.377375 5 Sb dzz 22 0.276221 5 Sb dxx + 31 -0.274967 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.447415D+00 Symmetry=b2g + MO Center= -3.6D-22, 4.4D-33, -3.6D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.839402 5 Sb dxz 24 -0.676671 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.447413D+00 Symmetry=b3g + MO Center= 4.4D-33, -3.6D-22, -3.6D-22, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.839402 5 Sb dyz 26 -0.676671 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.447412D+00 Symmetry=b1g + MO Center= -3.6D-22, -3.6D-22, 4.4D-33, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.839403 5 Sb dxy 23 -0.676671 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.447412D+00 Symmetry=ag + MO Center= 6.9D-26, -9.3D-26, 2.5D-26, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.025765 5 Sb dyy 28 -0.751011 5 Sb dxx + 25 -0.377354 5 Sb dyy 22 0.276279 5 Sb dxx + 33 -0.274754 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-5.478309D-01 Symmetry=ag + MO Center= -8.8D-10, -8.8D-10, -8.8D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.663668 5 Sb s 4 0.484331 5 Sb s + 6 0.416966 5 Sb s 3 0.232386 5 Sb s + + Vector 25 Occ=1.000000D+00 E=-2.558719D-01 Symmetry=b1u + MO Center= -1.7D-19, -1.7D-19, 8.8D-10, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.893698 5 Sb pz 15 -0.445356 5 Sb pz + 21 -0.245906 5 Sb pz 12 0.200689 5 Sb pz + + Vector 26 Occ=1.000000D+00 E=-2.558569D-01 Symmetry=b3u + MO Center= 8.8D-10, -1.7D-19, -1.7D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.893753 5 Sb px 13 -0.445374 5 Sb px + 19 -0.245844 5 Sb px 10 0.200696 5 Sb px + + Vector 27 Occ=1.000000D+00 E=-2.558419D-01 Symmetry=b2u + MO Center= -1.7D-19, 8.8D-10, -1.7D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.893807 5 Sb py 14 -0.445392 5 Sb py + 20 -0.245783 5 Sb py 11 0.200704 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.091920D-01 Symmetry=ag + MO Center= -3.3D-09, -3.3D-09, -3.8D-09, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.021159 5 Sb s 5 -1.905623 5 Sb s + 34 -1.244663 5 Sb dxx 37 -1.244794 5 Sb dyy + 39 -1.244532 5 Sb dzz 28 -0.492744 5 Sb dxx + 31 -0.492702 5 Sb dyy 33 -0.492786 5 Sb dzz + 4 -0.413719 5 Sb s 3 -0.345549 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.445559D-01 Symmetry=b1u + MO Center= 3.1D-19, 3.1D-19, 3.8D-09, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.348306 5 Sb pz 18 1.193625 5 Sb pz + 15 -0.401474 5 Sb pz 12 0.173430 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.446029D-01 Symmetry=b3u + MO Center= 3.3D-09, 2.7D-19, 2.7D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.348317 5 Sb px 16 1.193585 5 Sb px + 13 -0.401454 5 Sb px 10 0.173421 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.446498D-01 Symmetry=b2u + MO Center= 2.7D-19, 3.3D-09, 2.7D-19, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.348328 5 Sb py 17 1.193544 5 Sb py + 14 -0.401433 5 Sb py 11 0.173411 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 2.372034D-01 Symmetry=ag + MO Center= 6.2D-26, 2.8D-26, -6.9D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007378 5 Sb dzz 34 -0.737226 5 Sb dxx + 33 -0.325213 5 Sb dzz 37 -0.269678 5 Sb dyy + 28 0.238202 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 2.372057D-01 Symmetry=b2g + MO Center= -2.4D-33, 4.3D-35, -6.6D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806122 5 Sb dxz 30 -0.583282 5 Sb dxz + 24 0.195850 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 2.372176D-01 Symmetry=b3g + MO Center= -1.9D-37, -2.4D-33, -3.0D-34, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806122 5 Sb dyz 32 -0.583281 5 Sb dyz + 26 0.195850 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 2.372295D-01 Symmetry=b1g + MO Center= -4.1D-34, -6.4D-34, -2.1D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806122 5 Sb dxy 29 -0.583281 5 Sb dxy + 23 0.195849 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 2.372318D-01 Symmetry=ag + MO Center= -1.4D-25, 1.6D-26, 6.1D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007090 5 Sb dyy 34 -0.737466 5 Sb dxx + 31 -0.325353 5 Sb dyy 39 -0.270097 5 Sb dzz + 28 0.238045 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 7.669282D-01 Symmetry=ag + MO Center= -5.9D-24, 3.9D-25, 1.1D-23, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.788212 5 Sb s 34 -2.607018 5 Sb dxx + 37 -2.607032 5 Sb dyy 39 -2.607004 5 Sb dzz + 28 -1.045907 5 Sb dxx 31 -1.045902 5 Sb dyy + 33 -1.045912 5 Sb dzz 5 0.774561 5 Sb s + 4 -0.511094 5 Sb s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.971017D+01 Symmetry=ag + MO Center= -2.8D-28, 5.4D-29, -3.7D-29, r^2= 3.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.959439 5 Sb dyy 22 -0.702387 5 Sb dxx + 27 -0.257052 5 Sb dzz + + Vector 15 Occ=1.000000D+00 E=-5.382959D+00 Symmetry=ag + MO Center= -1.1D-27, -1.1D-27, -1.1D-27, r^2= 2.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.182526 5 Sb s 3 0.696029 5 Sb s + 2 -0.263146 5 Sb s + + Vector 16 Occ=1.000000D+00 E=-3.913918D+00 Symmetry=b1u + MO Center= -4.0D-22, -4.0D-22, 1.4D-12, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.171688 5 Sb pz 12 -0.692845 5 Sb pz + 9 -0.202840 5 Sb pz + + Vector 17 Occ=1.000000D+00 E=-3.913917D+00 Symmetry=b3u + MO Center= 1.4D-12, -4.0D-22, -4.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.171688 5 Sb px 10 -0.692845 5 Sb px + 7 -0.202840 5 Sb px + + Vector 18 Occ=1.000000D+00 E=-3.913915D+00 Symmetry=b2u + MO Center= -4.0D-22, 1.4D-12, -4.0D-22, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.171688 5 Sb py 11 -0.692845 5 Sb py + 8 -0.202840 5 Sb py + + Vector 19 Occ=1.000000D+00 E=-1.436755D+00 Symmetry=ag + MO Center= -5.3D-26, -2.0D-26, 7.2D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.028831 5 Sb dzz 28 -0.753088 5 Sb dxx + 27 -0.378341 5 Sb dzz 22 0.276939 5 Sb dxx + 31 -0.275743 5 Sb dyy + + Vector 20 Occ=1.000000D+00 E=-1.436755D+00 Symmetry=b2g + MO Center= -3.3D-22, 7.3D-34, -3.3D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.844815 5 Sb dxz 24 -0.678409 5 Sb dxz + + Vector 21 Occ=1.000000D+00 E=-1.436753D+00 Symmetry=b3g + MO Center= 7.3D-34, -3.3D-22, -3.3D-22, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.844815 5 Sb dyz 26 -0.678409 5 Sb dyz + + Vector 22 Occ=1.000000D+00 E=-1.436752D+00 Symmetry=b1g + MO Center= -3.3D-22, -3.3D-22, 7.3D-34, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.844815 5 Sb dxy 23 -0.678409 5 Sb dxy + + Vector 23 Occ=1.000000D+00 E=-1.436751D+00 Symmetry=ag + MO Center= 4.8D-26, -6.5D-26, 1.7D-26, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.028792 5 Sb dyy 28 -0.753197 5 Sb dxx + 25 -0.378326 5 Sb dyy 22 0.276979 5 Sb dxx + 33 -0.275596 5 Sb dzz + + Vector 24 Occ=1.000000D+00 E=-4.405252D-01 Symmetry=ag + MO Center= 2.2D-10, 2.2D-10, 2.2D-10, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.650645 5 Sb s 4 0.542788 5 Sb s + 6 0.466997 5 Sb s 3 0.238445 5 Sb s + + Vector 25 Occ=0.000000D+00 E=-9.146326D-02 Symmetry=b1u + MO Center= 8.5D-21, 8.5D-21, -2.1D-10, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.771655 5 Sb pz 15 -0.402789 5 Sb pz + 21 -0.377646 5 Sb pz 12 0.182122 5 Sb pz + + Vector 26 Occ=0.000000D+00 E=-9.144273D-02 Symmetry=b3u + MO Center= -2.1D-10, 8.5D-21, 8.5D-21, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.771730 5 Sb px 13 -0.402814 5 Sb px + 19 -0.377569 5 Sb px 10 0.182133 5 Sb px + + Vector 27 Occ=0.000000D+00 E=-9.142221D-02 Symmetry=b2u + MO Center= 8.5D-21, -2.1D-10, 8.5D-21, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.771805 5 Sb py 14 -0.402840 5 Sb py + 20 -0.377491 5 Sb py 11 0.182145 5 Sb py + + Vector 28 Occ=0.000000D+00 E= 1.461130D-01 Symmetry=ag + MO Center= 2.1D-09, 2.1D-09, 2.1D-09, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.050757 5 Sb s 5 -1.892533 5 Sb s + 34 -1.258171 5 Sb dxx 37 -1.258267 5 Sb dyy + 39 -1.258076 5 Sb dzz 28 -0.506274 5 Sb dxx + 31 -0.506244 5 Sb dyy 33 -0.506303 5 Sb dzz + 4 -0.430587 5 Sb s 3 -0.345991 5 Sb s + + Vector 29 Occ=0.000000D+00 E= 1.887992D-01 Symmetry=b1u + MO Center= -1.3D-20, -1.3D-20, -2.1D-09, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.317491 5 Sb pz 18 1.275923 5 Sb pz + 15 -0.443133 5 Sb pz 12 0.192192 5 Sb pz + + Vector 30 Occ=0.000000D+00 E= 1.888441D-01 Symmetry=b3u + MO Center= -2.1D-09, -1.4D-20, -1.3D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.317513 5 Sb px 16 1.275878 5 Sb px + 13 -0.443109 5 Sb px 10 0.192181 5 Sb px + + Vector 31 Occ=0.000000D+00 E= 1.888890D-01 Symmetry=b2u + MO Center= -1.4D-20, -2.1D-09, -1.3D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.317535 5 Sb py 17 1.275832 5 Sb py + 14 -0.443085 5 Sb py 11 0.192171 5 Sb py + + Vector 32 Occ=0.000000D+00 E= 3.110266D-01 Symmetry=ag + MO Center= -7.4D-26, -1.3D-26, 2.8D-26, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.007488 5 Sb dzz 34 -0.737347 5 Sb dxx + 33 -0.315554 5 Sb dzz 37 -0.269763 5 Sb dyy + 28 0.231103 5 Sb dxx + + Vector 33 Occ=0.000000D+00 E= 3.110290D-01 Symmetry=b2g + MO Center= 6.0D-35, 1.4D-36, 4.1D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.806369 5 Sb dxz 30 -0.565936 5 Sb dxz + 24 0.189428 5 Sb dxz + + Vector 34 Occ=0.000000D+00 E= 3.110413D-01 Symmetry=b3g + MO Center= 1.5D-36, 5.9D-35, 3.7D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.806369 5 Sb dyz 32 -0.565935 5 Sb dyz + 26 0.189427 5 Sb dyz + + Vector 35 Occ=0.000000D+00 E= 3.110536D-01 Symmetry=b1g + MO Center= 3.7D-35, 4.1D-35, -1.4D-36, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.806369 5 Sb dxy 29 -0.565934 5 Sb dxy + 23 0.189427 5 Sb dxy + + Vector 36 Occ=0.000000D+00 E= 3.110560D-01 Symmetry=ag + MO Center= -5.3D-26, 9.7D-26, 3.5D-27, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.007255 5 Sb dyy 34 -0.737547 5 Sb dxx + 31 -0.315664 5 Sb dyy 39 -0.270086 5 Sb dzz + 28 0.230981 5 Sb dxx + + Vector 37 Occ=0.000000D+00 E= 8.040120D-01 Symmetry=ag + MO Center= -1.6D-25, -1.5D-24, 1.2D-24, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.760004 5 Sb s 34 -2.601316 5 Sb dxx + 37 -2.601331 5 Sb dyy 39 -2.601301 5 Sb dzz + 28 -1.040928 5 Sb dxx 31 -1.040923 5 Sb dyy + 33 -1.040933 5 Sb dzz 5 0.769267 5 Sb s + 4 -0.511905 5 Sb s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 1.000 1.000 1.000 1.000 0.995 0.995 0.995 1.000 0.995 0.995 + + + alpha 31 32 33 34 35 36 37 38 39 + beta 31 32 33 34 35 36 37 38 39 + overlap 0.995 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 3.7507 (Exact = 3.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -27.000000 -24.000000 51.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.799771 -15.206619 -5.593152 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -20.799306 -15.206249 -5.593057 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -20.800236 -15.206988 -5.593247 0.000000 + + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 78 + Alpha orbitals : 39 + Beta orbitals : 39 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 4 + Number of AO functions : 39 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + CAM-S12h Method XC Functional + Hartree-Fock (Exact) Exchange 1.00 + CAM-S12h(GGA-part) Exchange Functional 1.00 + Perdew 1991 LDA Correlation Functional 1.00 local + PerdewBurkeErnz. Correlation Functional 1.00 non-local + + TDDFT Information + ----------------- + Calculation type : Tamm-Dancoff TDDFT + Wavefunction type : Unrestricted + No. of electrons : 51 + Alpha electrons : 27 + Beta electrons : 24 + No. of roots : 6 + Max subspacesize : 5200 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 26211358 doubles + Available MA space size is 26213591 doubles + Length of a trial vector is 324 360 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 10975662 doubles + Estimated peak MA usage is 18600 doubles + + 6 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 2 24 25 b1g -0.441 -0.091 9.498 + 2 2 24 26 b3g -0.441 -0.091 9.499 + 3 2 24 27 b2g -0.441 -0.091 9.500 + 4 1 27 28 b2g -0.256 0.109 9.933 + 5 1 26 28 b3g -0.256 0.109 9.933 + 6 1 25 28 b1g -0.256 0.109 9.934 +-------------------------------------------------------- + + Entering Davidson iterations + Unrestricted + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 6 0 0.72E-01 0.10+100 7.3 + 2 12 0 0.20E-01 0.33E-01 8.2 + 3 18 0 0.17E-02 0.86E-03 8.2 + 4 24 3 0.10E-03 0.15E-05 8.2 + 5 27 6 0.50E-05 0.35E-08 5.9 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state au -6315.175346762790 a.u. + = 3.7507 + + ---------------------------------------------------------------------------- + Root 1 b1g 0.253223820 a.u. 6.8906 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00015 Y -0.00008 Z 0.55152 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05135 + + Occ. 24 alpha ag --- Virt. 29 alpha b1u -0.05148 + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.07138 + Occ. 25 alpha b1u --- Virt. 32 alpha ag -0.22135 + Occ. 25 alpha b1u --- Virt. 36 alpha ag 0.05931 + Occ. 26 alpha b3u --- Virt. 33 alpha b2g -0.19849 + Occ. 27 alpha b2u --- Virt. 34 alpha b3g -0.19850 + Occ. 24 beta ag --- Virt. 25 beta b1u 0.92705 + ---------------------------------------------------------------------------- + Root 2 b3g 0.253240319 a.u. 6.8910 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X 0.55162 Y -0.00015 Z 0.00015 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05137 + + Occ. 24 alpha ag --- Virt. 30 alpha b3u -0.05148 + Occ. 25 alpha b1u --- Virt. 33 alpha b2g -0.19847 + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.07162 + Occ. 26 alpha b3u --- Virt. 32 alpha ag 0.16209 + Occ. 26 alpha b3u --- Virt. 36 alpha ag 0.16203 + Occ. 27 alpha b2u --- Virt. 35 alpha b1g -0.19849 + Occ. 24 beta ag --- Virt. 26 beta b3u 0.92703 + ---------------------------------------------------------------------------- + Root 3 b2g 0.253256812 a.u. 6.8915 eV + = 3.7505 + ---------------------------------------------------------------------------- + Transition Moments X -0.00015 Y -0.55173 Z -0.00008 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.05139 + + Occ. 24 alpha ag --- Virt. 31 alpha b2u 0.05147 + Occ. 25 alpha b1u --- Virt. 34 alpha b3g 0.19847 + Occ. 26 alpha b3u --- Virt. 35 alpha b1g 0.19848 + Occ. 27 alpha b2u --- Virt. 28 alpha ag -0.07185 + Occ. 27 alpha b2u --- Virt. 32 alpha ag -0.05933 + Occ. 27 alpha b2u --- Virt. 36 alpha ag 0.22141 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.92701 + ---------------------------------------------------------------------------- + Root 4 b2g 0.287249521 a.u. 7.8165 eV + = 3.7538 + ---------------------------------------------------------------------------- + Transition Moments X -0.00011 Y 0.96135 Z -0.00005 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17698 + + Occ. 27 alpha b2u --- Virt. 28 alpha ag 0.99628 + Occ. 24 beta ag --- Virt. 27 beta b2u -0.07287 + ---------------------------------------------------------------------------- + Root 5 b3g 0.287264776 a.u. 7.8169 eV + = 3.7538 + ---------------------------------------------------------------------------- + Transition Moments X 0.96166 Y 0.00011 Z -0.00011 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17711 + + Occ. 26 alpha b3u --- Virt. 28 alpha ag 0.99629 + Occ. 24 beta ag --- Virt. 26 beta b3u -0.07267 + ---------------------------------------------------------------------------- + Root 6 b1g 0.287280037 a.u. 7.8173 eV + = 3.7538 + ---------------------------------------------------------------------------- + Transition Moments X 0.00011 Y 0.00005 Z 0.96196 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.17723 + + Occ. 25 alpha b1u --- Virt. 28 alpha ag 0.99631 + Occ. 24 beta ag --- Virt. 25 beta b1u -0.07247 + + Target root = 1 + Target symmetry = none + Ground state energy = -6315.175346762790 + Excitation energy = 0.253223819978 + Excited state energy = -6314.922122942813 + + + Task times cpu: 50.3s wall: 114.5s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 5.16e+04 5.16e+04 2.39e+07 4.47e+06 5.24e+06 1.08e+04 0 3.66e+04 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 3.05e+10 2.47e+09 9.41e+09 1.31e+08 0.00e+00 2.93e+05 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 58815504 bytes +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 24 48 + current total bytes 0 0 + maximum total bytes 4275560 33537944 + maximum total K-bytes 4276 33538 + maximum total M-bytes 5 34 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z. Zhang. + + Total times cpu: 3140.3s wall: 3696.4s